CCES - Center for Computational Engineering and Sciences

• Grant number: 13/08293-7
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• Duration: June 01, 2013 - May 31, 2025
• Field of knowledge: Interdisciplinary Subjects - Chemistry - Physical-Chemistry
• Principal Investigator: Munir Salomao Skaf
• Grantee: Munir Salomao Skaf
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Pesquisadores principais: Claudia Maria Bauzer Medeiros ; Douglas Soares Galvão ; Edson Borin ; Euclides de Mesquita Neto ; Guido Costa Souza de Araújo ; Leandro Martinez ; Martin Tygel ; Paulo Sollero ; Renato Pavanello ; Rodolfo Jardim de Azevedo ; William Roberto Wolf
• Associated researchers: Alex Antonelli ; Daniel Laria ; Dario Estrin ; Gonçalo Amarante Guimarães Pereira ; Guilherme Pimentel Telles ; Julio Cesar dos Reis ; Marcelo Falsarella Carazzolle ; Martin Schanz ; Maurice de Koning ; Nelson Henrique Morgon ; Peter Jacob Rossky ; Rogério Custodio ; Sandra Eliza Fontes de Avila ; Vera Nisaka Solferini ; Victor Salvador Batista ; Zanoni Dias
• Associated grant(s): 23/03748-8 - DEVELOPMENTS AND APPLICATIONS OF COMPUTATIONAL METHODS TO SIMULATE SOFT MATTER, AV.EXT; 19/17874-0 - Multi-user Equipmente approved in grant 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 supercomputer, AP.EMU; 19/07470-9 - Geo-spatial processing of IoT streams in digital agriculture: the case for actor database systems, AP.R SPRINT; + associated grants 17/50155-1 - Textured nanostructured based devices for energy and sensing applications, AP.R SPRINT; 17/11538-2 - Multi-scale modeling of carbon nanotube based artificial muscles, AV.BR; 13/50376-7 - Applying speculative parallelism and feedback-directed optimization to improve performance, AP.R; 13/50381-0 - In silico screening and understanding of advanced nano-materials for molecular capture related to clean energy applications, AP.R - associated grants
• Associated scholarship(s): 23/03308-8 - Computational study of secondary structure stability of peptide in solvents mixtures, BP.IC; 23/03328-9 - Machine Learning Under The Hood: Efficient Accelerators for Deep Networks and its Applicability in Scientific Computation, BP.DR; 22/14690-8 - Few-Shot Scene Recognition, a New Proxy Task for Child Sexual Abuse Material Detection, BP.PD; + associated scholarships 22/09196-4 - Improving the understanding of unsteady aerodynamic flows via high-fidelity simulations, analytical modeling and deep learning techniques, BP.PD; 22/07372-0 - Molecular modeling of enzymes active on lignocellulosic substrates, BP.DR; 22/04810-6 - Computational investigation of Glycoside Hydrolases (GHs) structural dynamics and stability in the presence of industrially relevant co-solvents, BP.PD; 22/04695-2 - Reaction mechanisms of enzymes and catalytic enhancement based on transition states and machine learning algorithms, BP.PD; 22/04703-5 - Molecular dynamics simulations of enzymes of biotechnological interest, BP.PD; 21/02493-0 - Diurnal variation of transcripts and metabolites of sugarcane and energy-cane: an integrated analysis of transcriptomics and metabolomics, BP.DR; 22/00250-6 - On the Tunable Wettability and Tribological Features of Smart Surfaces, BP.DR; 22/00464-6 - High-fidelity simulations and data-driven analysis of transitional and turbulent compressible flows over airfoils, BP.DR; 22/00256-4 - Statistics of turbulent boundary layers developing under different pressure gradients, BP.MS; 21/06415-4 - Design of FPGA accelerators for applications in Engineering and Sciences, BP.PD; 21/09355-2 - Providing fault tolerance for OpenMP target-based applications, BP.DR; 21/03224-3 - High-performance computing and molecular dynamics, BP.PD; 20/07391-9 - Topology optimization of piezoelectric devices using piezocomposite metamaterials, BP.DR; 20/08475-1 - Increasing efficiency of task parallelism in GPU clusters for scientific workloads, BP.DR; 19/19619-7 - Generating unlimited skin lesion images with generative adversarial networks, BP.DR; 20/04549-0 - Solvent effects on protein folding thermodynamics, BP.DR; 20/04916-3 - Effects of common ion and multiple electrolytes on the protein solvation by ionic liquids, BP.DR; 19/19389-1 - Semantic interoperability of scientific datasets, BP.PD; 19/26196-5 - Large-eddy simulations of supersonic axial turbines, BP.DR; 19/25588-7 - Multiscale modeling and optimization of additively manufactured composite bone implants using the boundary element method and molecular dynamics, BP.DR; 19/19662-0 - Mesoscopic architecture of lignocellulosic fibers, BP.PD; 19/12914-3 - Integrated multi-omics analysis and metabolic network simulations applied to Saccharomyces cerevisiae for second generation ethanol production, BP.PD; 19/24041-4 - #PraCegoVer: automatic image audiodescription, BP.IC; 19/15018-9 - Multi-scale modeling of carbon nanotube-based artificial muscles, BP.PD; 19/15105-9 - Multi-scale Modeling of Hydrogen Storage in Metal-Organic Frameworks (MOFs), BP.PD; 19/17007-4 - Protein modeling of enzymes and complexes associated with the degradation of cellulose, BP.PD; 19/19179-7 - Flow control strategies for unsteady flows involving transition and turbulence, BP.DR; 19/19237-7 - Exploring the potentialities of artificial neural networks on metamaterials topological design, BP.DR; 19/17371-8 - Molecular dynamics of enzymes for glycan saccharification, BP.DR; 19/12792-5 - Algorithms, methods and tools to migrate high-performance computing science and engineering applications to the cloud, BP.PD; 19/17373-0 - Computational studies of carbohydrate-active enzymes and cellulose interactions with matrix compounds in plant cell walls, BP.DR; 19/17350-0 - Molecular modeling of carbohydrate-modifying enzymes, BP.DR; 19/12783-6 - Efficient migration of high-performance computing science and engineering applications to the cloud, BP.DR; 19/05393-7 - Maximization of natural frequencies and frequency gaps of continuum structures by an evolutionary topology optimization method, BP.DD; 19/04536-9 - Improving performance of collision cross section calculation through component annotation, BP.DR; 18/11352-9 - Structural, mechanical and transport properties of schwartzites, BP.DR; 18/13262-7 - Computational study of the solvation of carbohydrates using minimum-distance distribution functions, BP.IC; 18/00075-4 - Topology optimization of periodic piezoelectric materials for energy harvesting devices, BP.MS; 17/18512-9 - Free energy landscape for adsorption of gases on metal-organic frameworks (MOFs) and other complex nanostructures, BP.PD; 17/24003-0 - Quality annotations for execution of experiments based on workflows, BP.IC; 17/15236-0 - An Architecture for FPGA Acceleration of Stochastic Programming Algorithms, BP.DR; 17/05814-7 - Nanoreptation: a study by molecular dynamics, BP.IC; 17/05822-0 - Design of bidimensional carbon and nitrogen-based structures using genetic algorithms, BP.IC; 16/23477-5 - Quaternary states of CBM64 and its interaction with Polisaccharide substrates, BP.PD; 16/18499-0 - Investigation on the structural, mechanical and functional properties of carbon-based nanostructures, BP.PD; 15/26434-2 - Study of the electronic, structural, and transport properties of materials for thermoelectric applications via ab initio calculations, BP.PD; 16/19115-0 - 2D and 3D tomographic methods based on CRS parameters., BP.DR; 16/15337-9 - Distributed Transactional Memories and Efficient Data Distribution Models to Speed-up Irregular Data Structure Intensive Applications, BP.DR; 16/04829-8 - Computational simulation and modeling of carbohydrate modifying enzymes, support proteins and lignocellulosic substrates, BP.PD; 16/02086-8 - Structural, mechanical and thermal properties of nanofoams, BP.IC; 16/04963-6 - Molecular dynamics of cellulose enzymatic hydrolysis and QM / MM simulations of chemical reactions in biomolecular systems, BP.PD; 15/25031-1 - Molecular Dynamics of Carbohydrate Modifying Enzymes for Lignocellulosic Biomass Deconstruction and Valorization, BP.DR; 15/13667-9 - Studies of multimeric protein systems through cross-linking, mass spectrometry and molecular modeling, BP.PD; 15/14703-9 - Theoretical study on the structural and mechanical properties of MOFs (metal-organic frameworks), BP.PD; 15/18607-4 - Structural topological optimization applied to multiphysics problems considering porous materials, BP.PD; 15/03155-0 - Properties of functionalized biphenylene membranes, BP.IC; 14/25694-8 - Loop and task parallelization using cloud clusters map-reduce for scientific workloads, BP.PD; 14/07502-4 - An educational methodology for promoting active learning through a dynamic content classroom, BP.PD; 14/24547-1 - Theoretical investigations on growth and fracture mechanisms of graphene-based nanostructures, BP.PD; 14/17925-0 - Efficient software runtime environments for universal memory architectures, BP.PD; 14/23861-4 - Modeling data through different science experiments using scientific workflow and ontologies, BP.DR; 14/12833-0 - Molecular dynamics of cellulose enzymatic hydrolysis and other studies by QM/MM of chemical reactions in biomolecular systems, BP.PD; 14/10448-1 - Molecular aspects of plant cell wall architecture, BP.PD; 14/09638-0 - Assemblage and comparative analysis of phytopathogenic fungi genomes of Moniliophthora (Agaricales, Basidiomycota) obtained by large-scale sequencing using high-performance computational methods, BP.PD; 14/03840-2 - Architectural support for programs speculative execution, BP.PD; 13/22360-9 - Computational Study of the mechanism of conversion of ATP to cyclic-AMP catalyzed by the Edema Factor of Anthrax, BP.PD; 13/23804-8 - Theoretical Investigations on Growth and Fracture Mechanisms of Graphene-based Nanostructures, BP.PD; 13/25979-0 - Structural, mechanical and transport properties of Graphyne-Based nanostructures, BP.PD; 13/24500-2 - Structural and Dynamical Properties of Nanodroplets, BP.DR; 13/13808-6 - Investigation on the Structural, Mechanical and Functional Properties of Carbon-based Nanostructures, BP.PD; 13/17468-5 - Design of Smart Surfaces With Tunable Wetting Behavior, BP.DR; 13/15582-5 - Multiscale molecular dynamics of glycoside hydrolases and lignocellulosic substrates, BP.PD; 11/13259-7 - Structural, mechanical and transport properties of graphene and related structures, BP.PD - associated scholarships

Abstract

We propose the creation of a world-class multidisciplinary center dedicated to the development and application of advanced computational modeling techniques for the purpose of meeting the challenges in frontier problems in computational engineering and sciences, and promote substantial advancements in technological innovation, education and dissemination of knowledge in the broader area of e-Science. The "Center for Computational Engineering and Sciences" will be established at the University of Campinas in its own building which will be constructed with funds recently approved by the Brazilian Agency FINEP, complemented with funds from Unicamp, totaling R$ 6.634.400,00 (US$ 3.7 Mi).The facility will have an auditorium with 160 seats, offices, working spaces, and computer rooms adequate for high performance servers and clusters. The Center is being proposed by highly qualified scientists from the institutes of Biology, Computer Science. Physics, Mathematics. Chemistry, and School of Mechanical Engineering at Unicamp, and finds it’s unifying scientific focus in the field of computational modeling and high performance computing. Five highly distinguished scientists from the University of Texas and Vale, in the United States, University of Graz, Austria, and the University of Buenos Aires, Argentina, also participate in the proposal. The Center will constitute a unified venue of excellence, first of its kind in Brazil in which our current expertise in the areas of simulations and computer modeling in general can be multiplied by means of the close interaction among the participants. We expect to be able to address and solve a variety of problems at the forefront of science. Including nanomaterial, complex bimolecular systems of interest to human health and bioenergy, bioinformatics, particulate materials, porous and continuum media, and computational geophysics, which all involve the development of advanced techniques in parallelism extraction and multi-core architectures. The Center is expected to promote and create the means for a stronger interaction between academia and industry and the dissemination of knowledge and education through its Technology Transfer and Dissemination cores. (AU)

Scientific publications

(393)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

RIBEIRO, HELIO; TRIGUEIRO, JOAO P. C.; OWUOR, PETER S.; MACHADO, LEONARDO D.; WOELLNER, CRISTIANO F.; PEDROTTI, JAIRO J.; JAQUES, YGOR M.; KOSOLWATTANA, SUPPANAT; CHIPARA, ALIN; SILVA, WELLINGTON M.; et al. Hybrid 2D nanostructures for mechanical reinforcement and thermal conductivity enhancement in polymer composites. COMPOSITES SCIENCE AND TECHNOLOGY, v. 159, p. 103-110, MAY 3 2018. (13/08293-7, 16/12340-9)

DOS SANTOS, RICARDO N.; FERRARI, ALLAN J. R.; DE JESUS, HUGO C. R.; GOZZO, FABIO C.; MORCOS, FARUCK; MARTINEZ, LEANDRO. Enhancing protein fold determination by exploring the complementary information of chemical cross-linking and coevolutionary signals. Bioinformatics, v. 34, n. 13, p. 2201-2208, JUL 1 2018. (13/08293-7, 13/05475-7, 16/13195-2, 14/17264-3, 15/13667-9, 10/16947-9)

BALAN, ARAVIND PUTHIRATH; RADHAKRISHNAN, SRUTHI; WOELLNER, CRISTIANO F.; SINHA, SHYAM K.; DENG, LIANGZI; DE LOS REYES, CARLOS; RAO, BANKI MANMADHA; PAULOSE, MAGGIE; NEUPANE, RAM; APTE, AMEY; et al. Exfoliation of a non-van der Waals material from iron ore hematite. NATURE NANOTECHNOLOGY, v. 13, n. 7, p. 602+, JUL 2018. (13/08293-7, 16/12340-9)

CUSTODIO, ROGERIO; TAVARES DE MORAIS, GUILHERME DE SOUZA; RODRIGUES, MAURICIO GUSTAVO. A grid-based variational method to the solution of the Schrodinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies. Journal of Molecular Modeling, v. 24, n. 7, JUL 2018. (13/08293-7, 17/11485-6)

DE OLIVEIRA, IVAN PIRES; LESCANO, CAROLINE HONAISER; DE NUCCI, GILBERTO. Q817G mutation in phosphodiesterase type 5: Conformational analysis and dissociation profile of the inhibitor Tadalafil. CHEMICAL BIOLOGY & DRUG DESIGN, v. 93, n. 4, p. 419-429, APR 2019. (13/08293-7, 13/05475-7, 10/16947-9)

ROUT, ARPAN; PANDEY, PRAFULL; OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GUMASTE, ANURAG; SINGH, AMIT; GALVAO, DOUGLAS SOARES; ARORA, AMIT; TIWARY, CHANDRA SEKHAR. Atomically locked interfaces of metal (Aluminum) and polymer (Polypropylene) using mechanical friction. Polymer, v. 169, n. SI, p. 148-153, APR 15 2019. (13/08293-7, 16/18499-0)

ROMANINI, E.; LABAKI, J.; MESQUITA, E.; SILVA, R. C.. Stationary Dynamic Stress Solutions for a Rectangular Load Applied within a 3D Viscoelastic Isotropic Full-Space. MATHEMATICAL PROBLEMS IN ENGINEERING, 2019. (13/08293-7, 17/01450-0)

OIKAWA, MARINA A.; DIAS, ZANONI; ROCHA, ANDERSON; GOLDENSTEIN, SIOME. Distances in multimedia phylogeny. International Transactions in Operational Research, v. 23, n. 5, SI, p. 921-946, SEP 2016. (14/19401-8, 14/03535-5, 13/08293-7)

MARMEROLA, GUILHERME D.; OIKAWA, MARINA A.; DIAS, ZANONI; GOLDENSTEIN, SIOME; ROCHA, ANDERSON. On the Reconstruction of Text Phylogeny Trees: Evaluation and Analysis of Textual Relationships. PLoS One, v. 11, n. 12, DEC 19 2016. (14/19401-8, 15/19222-9, 14/13433-5, 13/08293-7, 14/03535-5)

ALVES, ANA PAULA P.; KOIZUMI, RYOTA; SAMANTA, ATANU; MACHADO, LEONARDO D.; SINGH, ABHISEK K.; GALVAO, DOUGLAS S.; SILVA, GLAURA G.; TIWARY, CHANDRA S.; AJAYAN, PULICKEL M.. One-step electrodeposited 3D-ternary composite of zirconia nanoparticles, rGO and polypyrrole with enhanced supercapacitor performance. NANO ENERGY, v. 31, p. 225-232, JAN 2017. (13/08293-7)

COLLINS, SEAN P.; PERIM, E.; DAFF, THOMAS D.; SKAF, MUNIR S.; GALVAO, DOUGLAS S.; WOO, TOM K.. Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage. Journal of Physical Chemistry C, v. 123, n. 2, p. 1050-1058, JAN 17 2019. (13/08293-7)

FONSECA, ALEXANDRE F.; DANTAS, SOCRATES O.; GALVAO, DOUGLAS S.; ZHANG, DIFAN; SINNOTT, SUSAN B.. The structure of graphene on graphene/C-60/Cu interfaces: a molecular dynamics study. Nanotechnology, v. 30, n. 50, DEC 13 2019. (18/02992-4, 13/08293-7)

RUBIO, MARCELO VENTURA; FANCHINI TERRASAN, CESAR RAFAEL; CONTESINI, FABIANO JARES; ZUBIETA, MARIANE PALUDETTI; GERHARDT, JAQUELINE ALINE; OLIVEIRA, LEANDRO CRISTANTE; DE SOUZA SCHMIDT GONCALVES, ANY ELISA; ALMEIDA, FAUSTO; SMITH, BRADLEY JOSEPH; MARTINS FERREIRA DE SOUZA, GUSTAVO HENRIQUE; et al. Redesigning N-glycosylation sites in a GH3 beta-xylosidase improves the enzymatic efficiency. BIOTECHNOLOGY FOR BIOFUELS, v. 12, n. 1, NOV 14 2019. (12/20549-4, 13/08293-7, 16/16306-0, 17/22669-0, 17/10083-1, 19/00098-7, 14/15403-6, 13/24988-5)

DA SILVA, WESLEY PEREIRA; CARLOS, THAYRINE DIAS; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Peracetic acid: Structural elucidation for applications in wastewater treatment. WATER RESEARCH, v. 168, JAN 1 2020. (13/08293-7, 17/11485-6)

DE SOUSA, J. M.; BIZAO, R. A.; SOUSA FILHO, V. P.; AGUIAR, A. L.; COLUCI, V. R.; PUGNO, N. M.; GIRAO, E. C.; SOUZA FILHO, A. G.; GALVAO, D. S.. Elastic properties of graphyne-based nanotubes. COMPUTATIONAL MATERIALS SCIENCE, v. 170, DEC 2019. (13/08293-7)

PICELLI, R.; VICENTE, W. M.; PAVANELLO, R.. Evolutionary topology optimization for structural compliance minimization considering design-dependent FSI loads. FINITE ELEMENTS IN ANALYSIS AND DESIGN, v. 135, p. 44-55, NOV 1 2017. (15/18607-4, 13/08293-7, 13/00085-6, 11/09730-6)

OLIVEIRA, ELIEZER F.; AUTRETO, PEDRO A. S.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Mechanical Properties of Protomene: A Molecular Dynamics Investigation. MRS ADVANCES, v. 4, n. 3-4, p. 191-196, 2019. (13/08293-7, 16/18499-0)

SALGADO-ROA, FABIAN C.; PARDO-DIAZ, CAROLINA; LASSO, ELOISA; ARIAS, CARLOS F.; SOLFERINI, VERA NISAKA; SALAZAR, CAMILO. Gene flow and Andean uplift shape the diversification of Gasteracantha cancriformis (Araneae: Araneidae) in Northern South America. ECOLOGY AND EVOLUTION, v. 8, n. 14, p. 7131-7142, JUL 2018. (13/08293-7, 12/02526-7)

GAUTAM, CHANDKIRAM; CHAKRAVARTY, DIBYENDU; GAUTAM, AMARENDRA; TIWARY, CHANDRA SEKHAR; WOELLNER, CRISTIANO FRANCISCO; MISHRA, VIJAY KUMAR; AHMAD, NASEER; OZDEN, SEHMUS; JOSE, SUJIN; BIRADAR, SANTOSHKUMAR; et al. Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications. ACS OMEGA, v. 3, n. 6, p. 6013-6021, JUN 2018. (16/12340-9, 13/08293-7)

ZANOTTO, LEANDRO; HEERDT, GABRIEL; SOUZA, PAULO C. T.; ARAUJO, GUIDO; SKAF, MUNIR S.. High performance collision cross section calculationHPCCS. Journal of Computational Chemistry, v. 39, n. 21, p. 1675-1681, AUG 5 2018. (13/08293-7, 16/04963-6, 12/24750-6)

MARTINEZ, LEANDRO. MEASURING THE CONDUCTIVITY OF VERY DILUTE ELECTROLYTE SOLUTIONS, DROP BY DROP. Química Nova, v. 41, n. 7, p. 814-817, JUL 2018. (13/05475-7, 10/16947-9, 13/08293-7)

LASCANE, LEONARDO GOIS; OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics. MRS ADVANCES, v. 5, n. 10, SI, p. 497-503, 2020. (16/18499-0, 13/08293-7, 16/11358-1, 19/07157-9)

LEONARDO VIANA DAS CHAGAS LIMA; NELSON HENRIQUE MORGON. ANÁLISE GRÁFICA DO DESEMPENHO DE MÉTODOS COMPUTACIONAIS NO ESTUDO DE PROPRIEDADES TERMOQUÍMICAS. Química Nova, v. 43, n. 3, p. 291-299, 2020-06-01. (19/12294-5, 13/08293-7)

FERRARI, ALLAN J. R.; GOZZO, FABIO C.; MARTINEZ, LEANDRO. Statistical force-field for structural modeling using chemical cross-linking/mass spectrometry distance constraints. Bioinformatics, v. 35, n. 17, p. 3005-3012, SEP 1 2019. (13/08293-7, 13/05475-7, 18/14274-9, 16/13195-2, 14/17264-3, 13/23814-3, 10/16947-9)

FERRARI, ALLAN J. R.; CLASEN, MILAN A.; KURT, LOUISE; CARVALHO, PAULO C.; GOZZO, FABIO C.; MARTINEZ, LEANDRO. TopoLink: evaluation of structural models using chemical crosslinking distance constraints. Bioinformatics, v. 35, n. 17, p. 3169-3170, SEP 1 2019. (13/08293-7, 13/05475-7, 18/14274-9, 16/13195-2, 10/16947-9)

DE AGUIAR FILHO, SILVIO QUINTINO; FERREIRA COSTA, ADAO MARCOS; SANTOS RIBEIRO, IGOR HERNANDES; CUSTODIO, ROGERIO; PEREIRA, DOUGLAS HENRIQUE. Theoretical study of the internal rotational barriers of fluorine, chlorine, bromine, and iodine-substituted ethanes. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1166, OCT 15 2019. (13/08293-7, 17/11485-6)

WANG, RUN; FANG, SHAOLI; XIAO, YICHENG; GAO, ENLAI; JIANG, NAN; LI, YAOWANG; MOU, LINLIN; SHEN, YANAN; ZHAO, WUBIN; LI, SITONG; et al. Torsional refrigeration by twisted, coiled, and supercoiled fibers. Science, v. 366, n. 6462, p. 216+, OCT 11 2019. (13/08293-7, 18/02992-4)

RIBEIRO, ANTONIO C. C.; CAMARGO, HENRIQUE S.; PEREIRA, DOUGLAS H.; CUSTODIO, ROGERIO; MARTINS, TATIANA D.. Photoluminescence of Solvent-Selected Fluorescent Moieties in MEH-PPV Solutions and Films. Journal of the Brazilian Chemical Society, v. 29, n. 3, p. 543-559, MAR 2018. (13/08293-7)

SIQUEIRA, TAYANE HONORATO; MARTINEZ, LEANDRO. Molecular simulations of fluconazole-mediated inhibition of sterol biosynthesis. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, MAY 2019. (10/16947-9, 13/08293-7)

DO ROSARIO, VANDERSON MARTINS; BORIN, EDSON; BRETERNITZ, JR., MAURICIO. The Multi-Lane Capsule Network. IEEE SIGNAL PROCESSING LETTERS, v. 26, n. 7, p. 1006-1010, JUL 2019. (13/08293-7)

SOUSA, RAFAEL; PEREIRA, MARCIO; QUINTAO PEREIRA, FERNANDO MAGNO; ARAUJO, GUIDO. Data-flow analysis and optimization for data coherence in heterogeneous architectures. JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING, v. 130, p. 126-139, AUG 2019. (13/08293-7)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Nonequilibrium Free Energy Methods Applied to Magnetic Systems: The Degenerate Ising Model. Journal of Statistical Physics, v. 175, n. 5, p. 1006-1021, JUN 2019. (10/16970-0, 16/23891-6, 13/08293-7)

LUI, HUGO F. S.; WOLF, WILLIAM R.. Construction of reduced-order models for fluid flows using deep feedforward neural networks. JOURNAL OF FLUID MECHANICS, v. 872, p. 963-994, AUG 10 2019. (13/07375-0, 13/08293-7)

AZEVEDO, DAVID L.; BIZAO, RAFAEL A.; GALVAO, DOUGLAS S.. Molecular dynamics simulations of ballistic penetration of penta-graphene sheets. MRS ADVANCES, v. 3, n. 8-9, p. 431-435, 2018. (13/08293-7)

FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Self-Driven Graphene Tearing and Peeling: A Fully Atomistic Molecular Dynamics Investigation. MRS ADVANCES, v. 3, n. 8-9, p. 460-465, 2018. (16/00023-9, 13/08293-7)

OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS SOARES. Silver Hardening via Hypersonic Impacts. MRS ADVANCES, v. 3, n. 8-9, p. 489-494, 2018. (13/08293-7, 16/18499-0)

WOELLNER, CRISTIANO F.; OWUOR, PETER S.; LI, TONG; VINOD, SOUNLYA; OZDEN, SEHMUS; KOSOLWATTANA, SUPPANAT; BHOWMICK, SANJIT; DUY, LUONG X.; SALVATIERRA, RODRIGO V.; WEI, BINGQING; et al. Mechanical Properties of Ultralow Density Graphene Oxide/Polydimethylsiloxane Foams. MRS ADVANCES, v. 3, n. 1-2, p. 61-66, 2018. (13/08293-7, 14/24547-1)

OLIVEIRA, ELIEZER FERNANDO; BARBOSA DOS SANTOS, RICARDO PAUPITZ; DA SILVA ANTRETO, PEDRO ALVES; MOSHKALEV, STANISLAV; GALVAO, DOUGLAS SOARES. Improving Graphene-metal Contacts: Thermal Induced Polishing. MRS ADVANCES, v. 3, n. 1-2, p. 73-78, 2018. (16/18499-0, 13/08293-7)

DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; SOUZA FILHO, A. G.; GALVAO, DOUGLAS S.. Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study. MRS ADVANCES, v. 3, n. 1-2, p. 97-102, 2018. (13/08293-7, 16/00023-9)

SANTOS, CAMILA R.; COSTA, PEDRO A. C. R.; VIEIRA, PLINIO S.; GONZALEZ, SINKLER E. T.; CORREA, THAMY L. R.; LIMA, EVANDRO A.; MANDELLI, FERNANDA; PIROLLA, RENAN A. S.; DOMINGUES, MARIANE N.; CABRAL, LUCELIA; et al. Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family. Nature Chemical Biology, v. 16, n. 8, MAY 2020. (13/08293-7, 15/26982-0)

REIS, DAVI TEXEIRA; DE AGUIAR FILHO, SILVIO QUINTINO; LOPES GROTTO, CARLOS GUILHERME; RIBEIRO BIHAIN, MURIELLY FERNANDA; PEREIRA, DOUGLAS HENRIQUE. Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr3+, Cu2+ and Cd(2+)metal ions: a theoretical study. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 6, MAY 25 2020. (13/08293-7, 17/11485-6)

AZEVEDO, F. M.; MOURA, M. S.; VICENTE, W. M.; PICELLI, R.; PAVANELLO, R.. Topology optimization of reactive acoustic mufflers using a bi-directional evolutionary optimization method. STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION, v. 58, n. 5, p. 2239-2252, NOV 2018. (13/00085-6, 15/18607-4, 13/08293-7)

ARRUDA, THIAGO DA SILVA; DIAS, ULISSES; DIAS, ZANONI. A GRASP-Based Heuristic for the Sorting by Length-Weighted Inversions Problem. IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS, v. 15, n. 2, p. 352-363, MAR-APR 2018. (14/19401-8, 12/01584-3, 13/08293-7)

LOPEZ MOLANO, EDDY PATRICIA; CABRERA, ODALYS GARCIA; JOSE, JULIANA; DO NASCIMENTO, LEANDRO COSTA; CARAZZOLLE, MARCELO FALSARELLA; PEREIRA LIMA TEIXEIRA, PAULO JOSE; CORREA ALVAREZ, JAVIER; TIBURCIO, RICARDO AUGUSTO; TOKIMATU FILHO, PAULO MASSANARI; ALVARES DE LIMA, GUSTAVO MACHADO; et al. Ceratocystis cacaofunesta genome analysis reveals a large expansion of extracellular phosphatidylinositol-specific phospholipase-C genes (PI-PLC). BMC Genomics, v. 19, JAN 17 2018. (13/08293-7, 09/50119-9)

SAJADI, SEYED MOHAMMAD; OWUOR, PETER SAMORA; SCHARA, STEVEN; WOELLNER, CRISTIANO F.; RODRIGUES, VARLEI; VAJTAI, ROBERT; LOU, JUN; GALVAO, DOUGLAS S.; TIWARY, CHANDRA SEKHAR; AJAYAN, PULICKEL M.. Multiscale Geometric Design Principles Applied to 3D Printed Schwarzites. Advanced Materials, v. 30, n. 1, JAN 4 2018. (13/08293-7, 16/12340-9)

SUSARLA, SANDHYA; MANIMUNDA, PRAVEENA; JAQUES, YGOR MORAIS; HACHTEL, JORDAN A.; IDROBO, JUAN CARLOS; AMNULLA, SYED ASIF SYED; GALVAO, DOUGLAS SOARES; TIWARY, CHANDRA SEKHAR; AJAYAN, PULICKEL M.. Deformation Mechanisms of Vertically Stacked WS2/MoS2 Heterostructures: The Role of Interfaces. ACS NANO, v. 12, n. 4, p. 4036-4044, APR 2018. (13/08293-7, 16/12341-5)

OROSA, LOIS; AZEVEDO, RODOLFO; MUTLU, ONUR. AVPP: Address-first Value-next Predictor with Value Prefetching for Improving the Efficiency of Load Value Prediction. ACM TRANSACTIONS ON ARCHITECTURE AND CODE OPTIMIZATION, v. 15, n. 4, JAN 2019. (13/08293-7, 14/03840-2, 16/18929-4)

FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; DE KONING, MAURICE. Elastic constants of ice I-h as described by semi-empirical water models. Journal of Chemical Physics, v. 150, n. 4, JAN 28 2019. (16/23891-6, 14/10294-4, 13/08293-7)

JARA, GABRIEL E.; MARTINEZ, LEANDRO. Anthrax Edema Factor: An Ion-Adaptive Mechanism of Catalysis with Increased Transition-State Conformational Flexibility. Journal of Physical Chemistry B, v. 120, n. 27, p. 6504-6514, JUL 14 2016. (13/08293-7, 13/05475-7, 13/22360-9, 10/16947-9)

HUANG, WEILIN; WANG, RUNQIU; CHEN, YANGKANG; LI, HUIJIAN; GAN, SHUWEI. Damped multichannel singular spectrum analysis for 3D random noise attenuation. GEOPHYSICS, v. 81, n. 4, p. V261-V282, JUL-AUG 2016. (13/08293-7)

GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; MELENDEZ, JUAN J.. Insights into the thermoelectric properties of SnSe from ab initio calculations. Physical Chemistry Chemical Physics, v. 19, n. 20, p. 12804-12815, MAY 28 2017. (13/08293-7, 13/14065-7)

GALVAO, GUSTAVO RODRIGUES; BAUDET, CHRISTIAN; DIAS, ZANONI. Sorting Circular Permutations by Super Short Reversals. IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS, v. 14, n. 3, p. 620-633, MAY-JUN 2017. (13/08293-7, 14/04718-6)

BIZAO, R. A.; BOTARI, T.; PERIM, E.; PUGNO, NICOLA M.; GALVAO, D. S.. Mechanical properties and fracture patterns of graphene (graphitic) nanowiggles. Carbon, v. 119, p. 431-437, AUG 2017. (13/08293-7)

OWUOR, PETER SAMORA; WOELLNER, CRISTIANO F.; LI, TONG; VINOD, SOUMYA; OZDEN, SEHMUS; KOSOLWATTANA, SUPPANAT; BHOWMICK, SANJIT; DUY, LUONG XUAN; SALVATIERRA, RODRIGO V.; WEI, BINGQING; et al. High Toughness in Ultralow Density Graphene Oxide Foam. ADVANCED MATERIALS INTERFACES, v. 4, n. 10, MAY 23 2017. (13/08293-7, 16/12340-9)

BORGES, DAIANE DAMASCENO; MAURIN, GUILLAUME; GALVAO, DOUGLAS S.. Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries. MRS ADVANCES, v. 2, n. 9, p. 519-524, 2017. (13/08293-7, 15/14703-9)

JAQUES, YGOR M.; GALVAO, DOUGLAS S.. Nanodroplets Behavior on Graphdiyne Membranes. MRS ADVANCES, v. 2, n. 29, p. 1551-1556, 2017. (13/08293-7)

SPLUGUES, VINICIUS; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes. MRS ADVANCES, v. 2, n. 29, p. 1571-1576, 2017. (13/08293-7, 14/24547-1)

JAQUES, YGOR M.; BRUNETTO, GUSTAVO; GALVAO, DOUGLAS S.. Nanodroplets Impacting on Graphene. MRS ADVANCES, v. 1, n. 10, p. 675-680, 2016. (13/08293-7)

JAQUES, YGOR M.; GALVAO, DOUGLAS S.. Permeation of Water Nanodroplets on Carbon Nanotubes Forests. MRS ADVANCES, v. 2, n. 2, p. 123-128, 2017. (13/08293-7)

DAFF, THOMAS D.; COLLINS, SEAN P.; DURECKOVA, HANA; PERIM, ERIC; SKAF, MUNIR S.; GALVAO, DOUGLAS S.; WOO, TOM K.. Evaluation of carbon nanoscroll materials for post-combustion CO2 capture. Carbon, v. 101, p. 218-225, MAY 2016. (13/08293-7)

SILVEIRA, RODRIGO L.; SKAF, MUNIR S.. Molecular dynamics of the Bacillus subtilis expansin EXLX1: interaction with substrates and structural basis of the lack of activity of mutants. Physical Chemistry Chemical Physics, v. 18, n. 5, p. 3510-3521, FEB 7 2016. (13/08293-7, 14/10448-1)

GALVAO, GUSTAVO RODRIGUES; DIAS, ZANONI. On Alternative Approaches for Approximating the Transposition Distance. JOURNAL OF UNIVERSAL COMPUTER SCIENCE, v. 20, n. 9, p. 1259-1283, 2014. (13/08293-7)

PERIM, E.; PAUPITZ, R.; BOTARI, T.; GALVAO, D. S.. One-dimensional silicon and germanium nanostructures with no carbon analogues. Physical Chemistry Chemical Physics, v. 16, n. 44, p. 24570-24574, 2014. (13/08293-7, 11/17253-3)

KEYSHAR, KUNTTAL; GONG, YONGJI; YE, GONGLAN; BRUNETTO, GUSTAVO; ZHOU, WU; COLE, DANIEL P.; HACKENBERG, KEN; HE, YONGMIN; MACHADO, LEONARDO; KABBANI, MOHAMAD; et al. Chemical Vapor Deposition of Monolayer Rhenium Disulfide (ReS2). Advanced Materials, v. 27, n. 31, p. 4640-4648, AUG 19 2015. (13/08293-7)

LABAKI, J.; MESQUITA, E.; RAJAPAKSE, R. K. N. D.. Vertical Vibrations of an Elastic Foundation with Arbitrary Embedment within a Transversely Isotropic, Layered Soil. CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, v. 103, n. 5, p. 281-313, DEC 2014. (12/17948-4, 13/23085-1, 13/08293-7)

KABBANI, MOHAMAD A.; TIWARY, CHANDRA SEKHAR; AUTRETO, PEDRO A. S.; BRUNETTO, GUSTAVO; SOM, ANIRBAN; KRISHNADAS, K. R.; OZDEN, SEHMUS; HACKENBERG, KEN P.; GONG, YONGI; GALVAO, DOUGLAS S.; et al. Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes. NATURE COMMUNICATIONS, v. 6, JUN 2015. (13/08293-7)

MOTTIN, MELINA; SOUZA, PAULO C. T.; SKAF, MUNIR S.. Molecular Recognition of PPAR gamma by Kinase Cdk5/p25: Insights from a Combination of Protein-Protein Docking and Adaptive Biasing Force Simulations. Journal of Physical Chemistry B, v. 119, n. 26, p. 8330-8339, JUL 2 2015. (13/08293-7, 11/22735-7, 12/24750-6)

HEERDT, GABRIEL; PEREIRA, DOUGLAS HENRIQUE; CUSTODIO, ROGERIO; MORGON, NELSON HENRIQUE. W1CEP theory for computational thermochemistry. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1067, p. 84-92, SEP 1 2015. (13/08293-7)

LIU, Z. F.; FANG, S.; MOURA, F. A.; DING, J. N.; JIANG, N.; DI, J.; ZHANG, M.; LEPRO, X.; GALVAO, D. S.; HAINES, C. S.; et al. Hierarchically buckled sheath-core fibers for superelastic electronics, sensors, and muscles. Science, v. 349, n. 6246, p. 400-404, JUL 24 2015. (13/08293-7)

PEREIRA, JORGE F.; ARAUJO, ELZA F.; BROMMONSCHENKEL, SERGIO H.; QUEIROZ, CASLEY B.; COSTA, GUSTAVO G. L.; CARAZZOLLE, MARCELO F.; PEREIRA, GONCALO A. G.; QUEIROZ, MARISA V.. MpSaci is a widespread gypsy-Ty3 retrotransposon highly represented by non-autonomous copies in the Moniliophthora perniciosa genome. CURRENT GENETICS, v. 61, n. 2, p. 185-202, MAY 2015. (13/08293-7)

RICCI, CLARISSE G.; SILVEIRA, RODRIGO L.; RIVALTA, IVAN; BATISTA, VICTOR S.; SKAF, MUNIR S.. Allosteric Pathways in the PPAR gamma-RXR alpha nuclear receptor complex. SCIENTIFIC REPORTS, v. 6, JAN 29 2016. (13/08293-7)

YUYAMA, PRISCILA MARY; REIS JUNIOR, OSVALDO; IVAMOTO, SUZANA TIEMI; DOMINGUES, DOUGLAS SILVA; CARAZZOLLE, MARCELO FALSARELLA; GUIMARAES PEREIRA, GONCALO AMARANTE; CHARMETANT, PIERRE; LEROY, THIERRY; PROTASIO PEREIRA, LUIZ FILIPE. Transcriptome analysis in Coffea eugenioides, an Arabica coffee ancestor, reveals differentially expressed genes in leaves and fruits. Molecular Genetics and Genomics, v. 291, n. 1, p. 323-336, FEB 2016. (13/08293-7)

BOTARI, TIAGO; PAUPITZ, RICARDO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. Graphene healing mechanisms: A theoretical investigation. Carbon, v. 99, p. 302-309, APR 2016. (13/08293-7, 14/15521-9)

VICENTE, W. M.; ZUO, Z. H.; PAVANELLO, R.; CALIXTO, T. K. L.; PICELLI, R.; XIE, Y. M.. Concurrent topology optimization for minimizing frequency responses of two-level hierarchical structures. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, v. 301, p. 116-136, APR 1 2016. (13/08293-7, 11/09730-6, 13/20022-9)

LINTZMAYER, CARLA NEGRI; FERTIN, GUILLAUME; DIAS, ZANONI. Sorting permutations by prefix and suffix rearrangements. JOURNAL OF BIOINFORMATICS AND COMPUTATIONAL BIOLOGY, v. 15, n. 1, FEB 2017. (13/08293-7, 14/20738-7, 15/11937-9, 14/19401-8, 16/14132-4, 13/01172-0)

SILVEIRA, RODRIGO L.; STOYANOV, STANISLAV R.; KOVALENKO, ANDRIY; SKAF, MUNIR S.. Cellulose Aggregation under Hydrothermal Pretreatment Conditions. Biomacromolecules, v. 17, n. 8, p. 2582-2590, AUG 2016. (13/08293-7, 14/10448-1)

BUSSE-WICHER, MARTA; LI, AN; SILVEIRA, RODRIGO L.; PEREIRA, CAROLINE S.; TRYFONA, THEODORA; GOMES, THIAGO C. F.; SKAF, MUNIR S.; DUPREE, PAUL. Evolution of Xylan Substitution Patterns in Gymnosperms and Angiosperms: Implications for Xylan Interaction with Cellulose. Plant Physiology, v. 171, n. 4, p. 2418-2431, AUG 2016. (13/08293-7, 14/10448-1, 15/25031-1)

CALZADO, FELIPE; PRATES, ERICA T.; GONCALVES, THIAGO A.; RUBIO, MARCELO V.; ZUBIETA, MARIANE P.; SQUINA, FABIO M.; SKAF, MUNIR S.; DAMASIO, ANDRE R. L.. Molecular basis of substrate recognition and specificity revealed in family 12 glycoside hydrolases. Biotechnology and Bioengineering, v. 113, n. 12, p. 2577-2586, DEC 2016. (13/08293-7, 14/06923-6, 12/20549-4, 13/24988-5, 14/23051-2)

KOIZUMI, RYOTA; HART, AMELIA H. C.; BRUNETTO, GUSTAVO; BHOWMICK, SANJIT; OWUOR, PETER S.; HAMEL, JOHN T.; GENTLES, ANIEPH X.; OZDEN, SEHMUS; LOU, JUN; VAJTAI, ROBERT; et al. Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates. Carbon, v. 110, p. 27-33, DEC 2016. (13/08293-7)

JOSE, SUJIN P.; TIWARY, CHANDRA SEKHAR; KOSOLWATTANA, SUPPANAT; RAGHAVAN, PRASANTH; MACHADO, LEONARDO D.; GAUTAM, CHANDKIRAM; PRASANKUMAR, T.; JOYNER, JARIN; OZDEN, SEHMUS; GALVAO, DOUGLAS S.; et al. Enhanced supercapacitor performance of a 3D architecture tailored using atomically thin rGO-MoS2 2D sheets. RSC ADVANCES, v. 6, n. 96, p. 93384-93393, 2016. (13/08293-7)

GAUTAM, CHANDKIRAM; TIWARY, CHANDRA SEKHAR; MACHADO, LEONARDO D.; JOSE, SUJIN; OZDEN, SEHMUS; BIRADAR, SANTOSHKUMAR; GALVAO, DOUGLAS S.; SONKER, RAKESH K.; YADAV, B. C.; VAJTAI, ROBERT; et al. Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors. RSC ADVANCES, v. 6, n. 91, p. 87888-87896, 2016. (13/08293-7)

OLIVEIRA CAMARGO, EDUARDO LEAL; NASCIMENTO, LEANDRO COSTA; SOLER, MARCAL; SALAZAR, MARCELA MENDES; LEPIKSON-NETO, JORGE; MARQUES, WESLEY LEORICY; ALVES, ANA; PEREIRA LIMA TEIXEIRA, PAULO JOSE; MIECZKOWSKI, PIOTR; CARAZZOLLE, MARCELO FALSARELLA; et al. Contrasting nitrogen fertilization treatments impact xylem gene expression and secondary cell wall lignification in Eucalyptus. BMC PLANT BIOLOGY, v. 14, SEP 28 2014. (13/08293-7)

PERIM, E.; PAUPITZ, R.; AUTRETO, P. A. S.; GALVAO, D. S.. Inorganic Graphenylene: A Porous Two-Dimensional Material With Tunable Band Gap. Journal of Physical Chemistry C, v. 118, n. 41, p. 23670-23674, OCT 16 2014. (13/08293-7, 11/17253-3)

PEREIRA, DOUGLAS HENRIQUE; DUCATI, LUCAS COLUCCI; RITTNER, ROBERTO; CUSTODIO, ROGERIO. A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. Journal of Molecular Modeling, v. 20, n. 4, APR 2014. (13/08293-7)

MARONEZE, CAMILA M.; RAHIM, ABDUR; FATTORI, NATALIA; DA COSTA, LUIZ P.; SIGOLI, FERNANDO A.; MAZALI, ITALO O.; CUSTODIO, ROGERIO; GUSHIKEM, YOSHITAKA. Electroactive Properties of 1-propyl-3-methylimidazolium Ionic Liquid Covalently Bonded on Mesoporous Silica Surface: Development of an Electrochemical Sensor Probed for NADH, Dopamine and Uric Acid Detection. Electrochimica Acta, v. 123, p. 435-440, MAR 20 2014. (13/08293-7)

ANDRADE, N. F.; AGUIAR, A. L.; KIM, Y. A.; ENDO, M.; FREIRE, P. T. C.; BRUNETTO, G.; GALVAO, D. S.; DRESSELHAUS, M. S.; SOUZA FILHO, A. G.. Linear Carbon Chains under High-Pressure Conditions. Journal of Physical Chemistry C, v. 119, n. 19, p. 10669-10676, MAY 14 2015. (13/08293-7)

CANO-MARQUEZ, ABRAHAM G.; SCHMIDT, WESLLER G.; RIBEIRO-SOARES, JENAINA; CANCADO, LUIZ GUSTAVO; RODRIGUES, WAGNER N.; SANTOS, ADELINA P.; FURTADO, CLASCIDIA A.; AUTRETO, PEDRO A. S.; PAUPITZ, RICARDO; GALVAO, DOUGLAS S.; et al. Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation. SCIENTIFIC REPORTS, v. 5, JUN 17 2015. (13/08293-7, 11/17253-3, 13/09536-0)

GALVAO, GUSTAVO RODRIGUES; LEE, ORLANDO; DIAS, ZANONI. Sorting signed permutations by short operations. Algorithms for Molecular Biology, v. 10, MAR 25 2015. (13/08293-7, 14/04718-6)

LAGOS, M. J.; AUTRETO, P. A. S.; BETTINI, J.; SATO, F.; DANTAS, S. O.; GALVAO, D. S.; UGARTE, D.. Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains. Journal of Applied Physics, v. 117, n. 9, MAR 7 2015. (13/08293-7)

TIM, CARLA ROBERTA; BOSSINI, PAULO SERGIO; KIDO, HUELITON WILIAN; MALAVAZI, IRAN; VON ZESKA KRESS, MARCIA REGINA; CARAZZOLLE, MARCELO FALSARELLA; PARIZOTTO, NIVALDO ANTONIO; RENN, ANA CLAUDIA. Effects of low-level laser therapy on the expression of osteogenic genes during the initial stages of bone healing in rats: a microarray analysis. Lasers in Medical Science, v. 30, n. 9, p. 2325-2333, DEC 2015. (13/08293-7, 10/15335-0)

MOTTIN, MELINA; SOUZA, PAULO C. T.; RICCI, CLARISSE G.; SKAF, MUNIR S.. CHARMM Force Field Parameterization of Peroxisome Proliferator-Activated Receptor gamma Ligands. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 18, n. 1, JAN 2017. (12/24750-6, 11/22735-7, 13/08293-7)

CHIPARA, ALIN CRISTIAN; OWUOR, PETER SAMORA; BHOWMICK, SANJIT; BRUNETTO, GUSTAVO; ASIF, S. A. SYED; CHIPARA, MIRCEA; VAJTAI, ROBERT; LOU, JUN; GALVAO, DOUGLAS S.; TIWARY, CHANDRA SEKHAR; et al. Structural Reinforcement through Liquid Encapsulation. ADVANCED MATERIALS INTERFACES, v. 4, n. 2, JAN 23 2017. (13/08293-7)

GONZALEZ-ROMERO, ROBERT L.; MIRANDA, CAETANO R.; AVILA, MARCOS A.; ANTONELLI, ALEX. Hosting of La3+ guest ions in type-I Ge clathrates: A first-principles characterization for thermoelectric applications. COMPUTATIONAL MATERIALS SCIENCE, v. 122, p. 46-56, SEP 2016. (13/08293-7, 12/17562-9, 11/19924-2, 13/14065-7, 10/16970-0)

KABBANI, MOHAMAD A.; TIWARY, CHANDRA SEKHAR; SOM, ANIRBAN; KRISHNADAS, K. R.; AUTRETO, PEDRO A. S.; OZDEN, SEHMUS; KEYSHAR, KUNTTAL; HACKENBERG, KEN; CHIPARA, ALIN CHRISTIAN; GALVAO, DOUGLAS S.; et al. A generic approach for mechano-chemical reactions between carbonnanotubes of different functionalities. Carbon, v. 104, p. 196-202, AUG 2016. (13/08293-7)

DE OLIVEIRA, ALBERTO A.; FERRARA, PASQUALE; DE ROSA, ALESSIA; PIVA, ALESSANDRO; BARNI, MAURO; GOLDENSTEIN, SIOME; DIAS, ZANONI; ROCHA, ANDERSON. Multiple Parenting Phylogeny Relationships in Digital Images. IEEE Transactions on Information Forensics and Security, v. 11, n. 2, p. 328-343, FEB 2016. (13/08293-7, 11/22749-8, 13/21251-1, 10/05647-4)

DE SOUSA, J. M.; BRUNETTO, G.; COLUCI, V. R.; GALVAO, D. S.. Torsional ``superplasticity{''} of graphyne nanotubes. Carbon, v. 96, p. 14-19, JAN 2016. (13/08293-7)

BAUDET, CHRISTIAN; DIAS, ULISSES; DIAS, ZANONI. Sorting by weighted inversions considering length and symmetry. BMC Bioinformatics, v. 16, n. 19, DEC 16 2015. (13/08293-7, 14/19401-8, 12/01584-3)

SILVEIRA, RODRIGO L.; STOYANOV, STANISLAV R.; GUSAROV, SERGEY; SKAF, MUNIR S.; KOVALENKO, ANDRIY. Supramolecular Interactions in Secondary Plant Cell Walls: Effect of Lignin Chemical Composition Revealed with the Molecular Theory of Solvation. Journal of Physical Chemistry Letters, v. 6, n. 1, p. 206-211, JAN 1 2015. (13/08293-7, 14/10448-1)

OZDEN, SEHMUS; AUTRETO, PEDRO A. S.; TIWARY, CHANDRA SEKHAR; KHATIWADA, SUMAN; MACHADO, LEONARDO; GALVAO, DOUGLAS S.; VAJTAI, ROBERT; BARRERA, ENRIQUE V.; AJAYAN, PULICKEL M.. Unzipping Carbon Nanotubes at High Impact. Nano Letters, v. 14, n. 7, p. 4131-4137, JUL 2014. (13/08293-7)

PERIM, E.; AUTRETO, P. A. S.; PAUPITZ, R.; GALVAO, D. S.. Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes. Physical Chemistry Chemical Physics, v. 15, n. 44, p. 19147-19150, 2013. (13/08293-7, 11/17253-3)

BORDA, EDGAR JOSUE LANDINEZ; CAI, WEI; DE KONING, MAURICE. Dislocation Structure and Mobility in hcp He-4. Physical Review Letters, v. 117, n. 4, JUL 20 2016. (13/08293-7)

PICELLI, R.; VAN DIJK, R.; VICENTE, W. M.; PAVANELLO, R.; LANGELAAR, M.; VAN KEULEN, F.. Topology optimization for submerged buoyant structures. ENGINEERING OPTIMIZATION, v. 49, n. 1, p. 1-21, JAN 2017. (13/08293-7, 11/09730-6)

WOELLNER, C. F.; MACHADO, L. D.; AUTRETO, P. A. S.; DE SOUSA, J. M.; GALVAO, D. S.. Structural transformations of carbon and boron nitride nanoscrolls at high impact collisions. Physical Chemistry Chemical Physics, v. 20, n. 7, p. 4911-4916, FEB 21 2018. (14/24547-1, 13/08293-7)

LOPEZ, ALVARO J.; MARTINEZ, LEANDRO. Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations. Journal of Computational Chemistry, v. 39, n. 19, p. 1249-1258, JUL 15 2018. (13/08293-7, 13/05475-7, 10/16947-9)

DE MACEDO BARTOLETI, LUIZ FILIPE; PERES, ELEN ARROYO; MASCARENHAS FONTES, FERNANDA VON HERTWIG; DA SILVA, MARCIO JOSE; SOLFERINI, VERA NISAKA. Phylogeography of the widespread spider Nephila clavipes (Araneae: Araneidae) in South America indicates geologically and climatically driven lineage diversification. Journal of Biogeography, v. 45, n. 6, p. 1246-1260, JUN 2018. (13/08293-7)

TOMAS, JORDI CREUS; FARIA, FABIO AUGUSTO; DALLA MORA ESQUERDO, JULIO CESAR; COUTINHO, ALEXANDRE CAMARGO; MEDEIROS, CLAUDIA BAUZER. SiRCub, A Novel Approach to Recognize Agricultural Crops Using Supervised Classification. INTERNATIONAL JOURNAL OF AGRICULTURAL AND ENVIRONMENTAL INFORMATION SYSTEMS, v. 8, n. 4, p. 20-36, OCT-DEC 2017. (13/08293-7, 12/25169-5)

SHARIFI, TIVA; ZHANG, XIANG; COSTIN, GELU; YAZDI, SADEGH; WOELLNER, CRISTIANO F.; LIU, YANG; TIWARY, CHANDRA SEKHAR; AJAYAN, PULICKEL. Thermoelectricity Enhanced Electrocatalysis. Nano Letters, v. 17, n. 12, p. 7908-7913, DEC 2017. (13/08293-7, 16/12340-9)

MOFATTO, LUCIANA SOUTO; CARNEIRO, FERNANDA DE ARAJO; VIEIRA, NATALIA GOMES; DUARTE, KAROLINE ESTEFANI; VIDAL, RAMON OLIVEIRA; ALEKCEVETCH, JEAN CARLOS; COTTA, MICHELLE GUITTON; VERDEIL, JEAN-LUC; LAPEYRE-MONTES, FABIENNE; LARTAUD, MARC; et al. Identification of candidate genes for drought tolerance in coffee by high-throughput sequencing in the shoot apex of different Coffea arabica cultivars. BMC PLANT BIOLOGY, v. 16, APR 19 2016. (13/08293-7)

LEI, SIDONG; WANG, XIFAN; LI, BO; KANG, JIAHAO; HE, YONGMIN; GEORGE, ANTONY; GE, LIEHUI; GONG, YONGJI; DONG, PEI; JIN, ZEHUA; et al. Surface functionalization of two-dimensional metal chalcogenides by Lewis acid-base chemistry. NATURE NANOTECHNOLOGY, v. 11, n. 5, p. 465+, MAY 2016. (13/08293-7)

LI, BO; GONG, YONGJI; HU, ZHILI; BRUNETTO, GUSTAVO; YANG, YINGCHAO; YE, GONGLAN; ZHANG, ZHUHUA; LEI, SIDONG; JIN, ZEHUA; BIANCO, ELISABETH; et al. Solid-Vapor Reaction Growth of Transition-Metal Dichalcogenide Monolayers. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, v. 55, n. 36, p. 10656-10661, AUG 26 2016. (13/08293-7)

ALMEIDA, CLARA M.; PRIOLI, RODRIGO; FRAGNEAUD, BENJAMIN; CANCADO, LUIZ GUSTAVO; PAUPITZ, RICARDO; GALVAO, DOUGLAS S.; DE CICCO, MARCELO; MENEZES, MARCOS G.; ACHETE, CARLOS A.; CAPAZ, RODRIGO B.. Giant and Tunable Anisotropy of Nanoscale Friction in Graphene. SCIENTIFIC REPORTS, v. 6, AUG 18 2016. (14/15521-9, 13/08293-7)

PERIM, ERIC; GALVAO, DOUGLAS S.. Novel Nanoscroll Structures from Carbon Nitride Layers. ChemPhysChem, v. 15, n. 11, p. 2367-2371, AUG 4 2014. (13/08293-7)

BUSSE-WICHER, MARTA; GOMES, THIAGO C. F.; TRYFONA, THEODORA; NIKOLOVSKI, NINO; STOTT, KATHERINE; GRANTHAM, NICHOLAS J.; BOLAM, DAVID N.; SKAF, MUNIR S.; DUPREE, PAUL. The pattern of xylan acetylation suggests xylan may interact with cellulose microfibrils as a twofold helical screw in the secondary plant cell wall of Arabidopsis thaliana. Plant Journal, v. 79, n. 3, p. 492-506, AUG 2014. (13/08293-7)

AUTRETO, P. A. S.; DE SOUSA, J. M.; GALVAO, D. S.. Site-dependent hydrogenation on graphdiyne. Carbon, v. 77, p. 829-834, OCT 2014. (13/08293-7)

ROGÉRIO CUSTODIO. UMA FORMA SIMPLIFICADA DE DEDUZIR AS EQUAÇÕES DE HARTREE E HARTREE-FOCK. Química Nova, v. 38, n. 7, p. 995-1001, 2015-08-00. (13/08293-7)

RICCIARDI, TULIO R.; ARIAS-RAMIREZ, WALTER; WOLF, WILLIAM R.. On secondary tones arising in trailing-edge noise at moderate Reynolds numbers. EUROPEAN JOURNAL OF MECHANICS B-FLUIDS, v. 79, p. 54-66, JAN-FEB 2020. (18/11835-0, 13/08293-7)

DE OLIVEIRA, IVAN PIRES; LESCANO, CAROLINE HONAISER; DE NUCCI, GILBERTO. In Silico Mapping of Essential Residues in the Catalytic Domain of PDE5 Responsible for Stabilization of Its Commercial Inhibitors. SCIENTIA PHARMACEUTICA, v. 87, n. 4, DEC 2019. (13/22360-9, 10/16947-9, 13/08293-7, 13/05475-7, 17/02201-4, 17/26687-3)

SAJADI, SEYED MOHAMMAD; WOELLNER, CRISTIANO F.; RAMESH, PRATHYUSH; EICHMANN, SHANNON L.; SUN, QIUSHI; BOUL, PETER J.; THAEMLITZ, CARL J.; RAHMAN, MUHAMMAD M.; BAUGHMAN, RAY H.; GALVAO, DOUGLAS S.; et al. 3D Printed Tubulanes as Lightweight Hypervelocity Impact Resistant Structures. SMALL, v. 15, n. 52, DEC 2019. (13/08293-7)

FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE KONING, MAURICE. Nuclear quantum fluctuations in ice I-h. Physical Chemistry Chemical Physics, v. 17, n. 38, p. 24716-24721, 2015. (13/08293-7)

ROMERO ROCHA, CARLOS MURILO; PEREIRA, DOUGLAS HENRIQUE; MORGON, NELSON HENRIQUE; CUSTODIO, ROGERIO. Assessment of G3(MP2)//B3 theory including a pseudopotential for molecules containing first-, second-, and third-row representative elements. Journal of Chemical Physics, v. 139, n. 18, NOV 14 2013. (13/08293-7)

CAJAHUARINGA, SAMUEL; DE KONING, MAURICE; ANTONELLI, ALEX. Revisiting dynamics near a liquid-liquid phase transition in Si and Ga: The fragile-to-strong transition. Journal of Chemical Physics, v. 139, n. 22, DEC 14 2013. (13/08293-7)

FELIX, LEVI C.; TROMER, RAPHAEL M.; AUTRETO, PEDRO A. S.; RIBEIRO JUNIOR, LUIZ A.; GALVAO, DOUGLAS S.. On the Mechanical Properties and Thermal Stability of a Recently Synthesized Monolayer Amorphous Carbon. Journal of Physical Chemistry C, v. 124, n. 27, p. 14855-14860, JUL 9 2020. (13/08293-7)

DE SOUSA, J. M.; WOELLNER, C. F.; MACHADO, L. D.; AUTRETO, P. A. S.; GALVAO, D. S.. Carbon Nanotube Peapods Under High-Strain Rate Conditions: A Molecular Dynamics Investigation. MRS ADVANCES, v. 5, n. 33-34, SI, p. 1723-1730, 2020. (13/08293-7)

TROMER, RAPHAEL M.; FELIX, LEVI C.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. On the structural stability and optical properties of germanium-based schwarzites: a density functional theory investigation. Physical Chemistry Chemical Physics, v. 22, n. 28, p. 16286-16293, JUL 28 2020. (13/08293-7)

NEUMANN, LUCAS S. M.; DIAS, ARTUR H. S.; SKAF, MUNIR S.. Molecular Modeling of Aquaporins from Leishmania major. Journal of Physical Chemistry B, v. 124, n. 28, p. 5825-5836, JUL 16 2020. (13/08293-7)

DAMASCENO, DANIELA A.; RAJAPAKSE, R. K. N. D. NIMAL; MESQUITA, EUCLIDES. Atomistic Modelling of Size-Dependent Mechanical Properties and Fracture of Pristine and Defective Cove-Edged Graphene Nanoribbons. NANOMATERIALS, v. 10, n. 7, JUL 2020. (13/08293-7)

CALDEIRA, MARIANA TORETTI; CUSTODIO, ROGERIO. Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation. Journal of Molecular Modeling, v. 25, n. 3, MAR 2019. (13/08293-7, 17/11485-6)

SANTOS-FLOREZ, PEDRO ANTONIO; RUESTES, CARLOS J.; DE KONING, MAURICE. Uniaxial-deformation behavior of ice I-h as described by the TIP4P/Ice and mW water models. Journal of Chemical Physics, v. 149, n. 16, OCT 28 2018. (13/08293-7, 16/23891-6)

YU, LI; LYCZAKOWSKI, JAN J.; PEREIRA, CAROLINE S.; KOTAKE, TOSHIHISA; YU, XIAOLAN; LI, AN; MOGELSVANG, SOREN; SKAF, MUNIR S.; DUPREE, PAUL. The Patterned Structure of Galactoglucomannan Suggests It May Bind to Cellulose in Seed Mucilage. Plant Physiology, v. 178, n. 3, p. 1011-1026, NOV 2018. (13/08293-7)

DOS SANTOS, RICARDO N.; BOTTINO, GUILHERME F.; GOZZO, FABIO C.; MORCOS, FARUCK; MARTINEZ, LEANDRO. Structural complementarity of distance constraints obtained from chemical cross-linking and amino acid coevolution. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, v. 88, n. 4, NOV 2019. (18/14274-9, 10/16947-9, 15/13667-9, 18/24293-0, 13/08293-7, 14/17264-3)

ZINK, S.; MOURA, F. A.; ALVES DA SILVA AUTRETO, P.; GALVAO, D. S.; MIZAIKOFF, B.. Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations. Physical Chemistry Chemical Physics, v. 20, n. 19, p. 13153-13158, MAY 21 2018. (13/08293-7)

AUSTIN, HARRY P.; ALLEN, MARK D.; DONOHOE, BRYON S.; RORRER, NICHOLAS A.; KEARNS, FIONA L.; SILVEIRA, RODRIGO L.; POLLARD, BENJAMIN C.; DOMINICK, GRAHAM; DUMAN, RAMONA; EL OMARI, KAMEL; et al. Characterization and engineering of a plastic-degrading aromatic polyesterase. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v. 115, n. 19, p. E4350-E4357, MAY 8 2018. (13/08293-7, 14/10448-1, 16/22956-7)

LEAL, REGIS CASIMIRO; PEREIRA, DOUGLAS HENRIQUE; CUSTODIO, ROGERIO. An energetic analysis of the Diels-Alder endo:exo selectivity reaction by using composite methods. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1123, p. 161-168, JAN 1 2018. (13/08293-7, 17/11485-6)

YADAV, THAKUR PRASAD; WOELLNER, CRISTIANO F.; SHARIFI, TIVA; SINHA, SHYAM KANTA; QU, LU-LU; APTE, AMEY; MUKHOPADHYAY, N. K.; SRIVASTAVA, O. N.; VAJTAI, ROBERT; GALVAO, DOUGLAS SOARES; et al. Extraction of Two-Dimensional Aluminum Alloys from Decagonal Quasicrystals. ACS NANO, v. 14, n. 6, p. 7435-7443, JUN 23 2020. (13/08293-7)

SOUSA, IRAN L.; PORTO, CAIO M.; BASSANI, KATIA C.; MARTINS, MILENE H.; PESSINE, FRANCISCO B. T.; MORGON, NELSON H.. Preparation and Characterization of the beta-Cyclodextrin Inclusion Complex with Benzbromarone. Journal of the Brazilian Chemical Society, v. 31, n. 8, p. 1585-1596, AUG 2020. (13/08293-7)

LUCCA TOSI, MAURO DALLE; DOS REIS, JULIO CESAR. nderstanding the evolution of a scientific field by clustering and visualizing knowledge graph. JOURNAL OF INFORMATION SCIENCE, v. 48, n. 1, JUL 2020. (17/02325-5, 13/08293-7)

CHIPARA, ALIN CRISTIAN; BRUNETTO, GUSTAVO; OZDEN, SEHMUS; HASPEL, HENRIK; KUMBHAKAR, PARTHA; KUKOVECZ, AKOS; KONYA, ZOLTAN; VAJTAI, ROBERT; CHIPARA, MIRCEA; GALVAO, DOUGLAS S.; et al. Nature inspired solid-liquid phase amphibious adhesive. SOFT MATTER, v. 16, n. 25, p. 5854-5860, JUL 7 2020. (13/08293-7)

DE SOUSA, J. M.; BOTARI, T.; PERIM, E.; BIZAO, R. A.; GALVAO, DOUGLAS S.. Mechanical and structural properties of graphene-like carbon nitride sheets. RSC ADVANCES, v. 6, n. 80, p. 76915-76921, 2016. (13/08293-7)

MALVIYA, KIRTIMAN D.; OLIVEIRA, ELIEZER F.; AUTRETO, PEDRO A. S.; AJAYAN, PULICKEL M.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA S.; CHATTOPADHYAY, KAMANIO. Mixing the immiscible through high-velocity mechanical impacts: an experimental and theoretical study. JOURNAL OF PHYSICS D-APPLIED PHYSICS, v. 52, n. 44, OCT 30 2019. (13/08293-7, 16/18499-0)

RAMOS, BRENER L. O.; WOLF, WILLIAM R.; YEH, CHI-AN; TAIRA, KUNIHIKO. Active flow control for drag reduction of a plunging airfoil under deep dynamic stall. PHYSICAL REVIEW FLUIDS, v. 4, n. 7, JUL 19 2019. (18/04210-3, 13/07375-0, 13/08293-7)

SUSARLA, SANDHYA; MANIMUNDA, PRAVEENA; JAQUES, YGOR M.; HACHTEL, JORDAN A.; IDROBO, JUAN C.; ASIF, S. A. SYED; GALVAO, DOUGLAS S.; TIWARY, CHANDRA SEKHAR; AJAYAN, PULICKEL M.. Strain-Induced Structural Deformation Study of 2D MoxW(1-x) S-2. ADVANCED MATERIALS INTERFACES, v. 6, n. 5, MAR 8 2019. (16/12341-5, 13/08293-7)

SANTOS MIRANDA, GUILHERME HENRIQUE; LINTZMAYER, CARLA NEGRI; DIAS, ZANONI. Sorting Permutations by lambda-Operations. JOURNAL OF UNIVERSAL COMPUTER SCIENCE, v. 25, n. 2, p. 98-121, 2019. (17/12646-3, 13/08293-7, 15/11937-9, 16/14132-4)

OLIVEIRA, ELIEZER F.; AUTRETO, PEDRO A. S.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. On the mechanical properties of protomene: A theoretical investigation. COMPUTATIONAL MATERIALS SCIENCE, v. 161, p. 190-198, APR 15 2019. (14/24547-1, 16/18499-0, 13/08293-7)

DE CARVALHO, L. M.; BORELLI, G.; CAMARGO, A. P.; DE ASSIS, M. A.; DE FERRAZ, S. M. F.; FIAMENGHI, M. B.; JOSE, J.; MOFATTO, L. S.; NAGAMATSU, S. T.; PERSINOTI, G. F.; et al. Bioinformatics applied to biotechnology: A review towards bioenergy research. BIOMASS & BIOENERGY, v. 123, p. 195-224, APR 2019. (16/05379-6, 16/02792-0, 17/07008-8, 17/13015-7, 13/08293-7, 14/26905-2, 15/06263-9)

CAMPOS, LIVIA WEIJENBORG; ZENATTI, PRISCILA PINI; PISSINATO, LEONARDO GRANATO; RODRIGUES, GISELE O. LIBANIO; ARTICO, LEONARDO LUIS; GUIMARAES, THAIS RAFAEL; ARCHANGELO, LETICIA FROHLICH; MARTINEZ, LEANDRO; BROOKS, ANDREW J.; YUNES, JOSE ANDRES. Oncogenic basic amino acid insertions at the extracellular juxtamembrane region of IL7RA cause receptor hypersensitivity. Blood, v. 133, n. 11, p. 1259-1263, MAR 14 2019. (12/12802-1, 14/20015-5, 10/16947-9, 13/08293-7)

DE ALMEIDA, BRENO VINCENZO; PAVANELLO, RENATO. Topology Optimization of the Thickness Profile of Bimorph Piezoelectric Energy Harvesting Devices. JOURNAL OF APPLIED AND COMPUTATIONAL MECHANICS, v. 5, n. 1, p. 113-127, WIN 2019. (18/00075-4, 13/08293-7)

CHININI, GUILHERME LUIZ; CUSTODIO, ROGERIO. Assessment of a composite method based on selected density functional theory methods and complete basis set extrapolation formulas. International Journal of Quantum Chemistry, v. 119, n. 10, MAY 15 2019. (13/08293-7, 17/11485-6)

ZHAO, H.; GELIUS, L. -J.; TYGEL, M.; NILSEN, E. HARRIS; EVENSEN, A. KJELSRUD. 3D Prestack Fourier Mixed-Domain (FMD) depth migration for VTI media with large lateral contrasts. JOURNAL OF APPLIED GEOPHYSICS, v. 168, p. 118-127, SEP 2019. (13/08293-7)

MARTINS DO ROSARIO, VANDERSON; FAUSTINO DA SILVA, ANDERSON; APARECIDA SILVA CAMACHO, THAIS; NAPOLI, OTAVIO O.; BRETERNITZ, MAURICIO; BORIN, EDSON. Smart selection of optimizations in dynamic compilers. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, NOV 2020. (13/08293-7)

ALEXANDRINO, ALEXSANDRO OLIVEIRA; OLIVEIRA, ANDRE RODRIGUES; DIAS, ULISSES; DIAS, ZANONI. On the Complexity of Some Variations of Sorting by Transpositions. JOURNAL OF UNIVERSAL COMPUTER SCIENCE, v. 26, n. 9, p. 1076-1094, 2020. (13/08293-7, 15/11937-9, 19/27331-3, 17/12646-3)

FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Graphene-based nanoscale version of da Vinci's reciprocal structures. COMPUTATIONAL MATERIALS SCIENCE, v. 187, FEB 1 2021. (13/08293-7, 18/02992-4)

MOREIRA, FARNEY COUTINHO; WOLF, WILLIAM ROBERTO; AZEVEDO, JOAO LUIZ F.. Thermal analysis of hypersonic flows of carbon dioxide and air in thermodynamic non-equilibrium. INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, v. 165, n. A, FEB 2021. (13/07375-0, 13/08293-7)

LASCANE, LEONARDO G.; OLIVEIRA, ELIEZER F.; GALVAO, DOUGLAS S.; BATAGIN-NETO, AUGUSTO. Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics. EUROPEAN POLYMER JOURNAL, v. 141, DEC 5 2020. (16/18499-0, 13/08293-7, 19/07157-9, 16/11358-1)

LOPES GROTTO, CARLOS GUILHERME; GOMES COLARES, CARLA JOVANIA; LIMA, DANIEL RODRIGUES; PEREIRA, DOUGLAS HENRIQUE; DO VALE, AILTON TEIXEIRA. Energy potential of biomass from two types of genetically improved rice husks in Brazil: A theoretical-experimental study. BIOMASS & BIOENERGY, v. 142, NOV 2020. (13/08293-7, 17/11485-6)

ROUT, ARPAN; GUMASTE, ANURAG; PANDEY, PRAFUL; OLIVEIRA, ELIEZER FERNANDO; DEMISS, SOLOMON; MAHESH, VAIKKARA PURUSHOTHAMAN; BHATT, CHINTAN; RAPHAEL, KIRAN; AYYAGARI, RAVI SASTRI; AUTRETO, PEDRO A. S.; et al. Bioinspired Aluminum Composite Reinforced with Soft Polymers with Enhanced Strength and Plasticity. ADVANCED ENGINEERING MATERIALS, v. 22, n. 3, JAN 2020. (16/18499-0, 13/08293-7, 19/07157-9)

DE OLIVEIRA, IVAN PIRES; MARTINEZ, LEANDRO. The shift in urea orientation at protein surfaces at low pH is compatible with a direct mechanism of protein denaturation. Physical Chemistry Chemical Physics, v. 22, n. 1, p. 354-367, JAN 7 2020. (17/02201-4, 18/24293-0, 10/16947-9, 13/08293-7)

PARK, OK-KYUNG; OWUOR, PETER SAMORA; JAQUES, YGOR MORAIS; GALVAO, DOUGLAS SOARES; KIM, NAM HOON; LEE, JOONG HEE; TIWARY, CHANDRA SEKHAR; AJAYAN, PULICKEL M.. Hexagonal boron nitride-carbon nanotube hybrid network structure for enhanced thermal, mechanical and electrical properties of polyimide nanocomposites. COMPOSITES SCIENCE AND TECHNOLOGY, v. 188, 2020. (16/12341-5, 13/08293-7)

SILVA-SANTOS, SILVIO D.; IMPELLIZZERI, ANTHONY; AGUIAR, ACRISIO L.; JOURNET, CATHERINE; DALVERNY, CHARLINE; TOURY, BERANGERE; DE SOUSA, JOSE M.; EWELS, CHRIS P.; SAN-MIGUEL, ALFONSO. High Pressure in Boron Nitride Nanotubes for Kirigami Nanoribbon Elaboration. Journal of Physical Chemistry C, v. 125, n. 21, p. 11440-11453, JUN 3 2021. (13/08293-7)

MIRANDA, GUILHERME HENRIQUE SANTOS; ALEXANDRINO, ALEXSANDRO OLIVEIRA; LINTZMAYER, CARLA NEGRI; DIAS, ZANONI. Approximation Algorithms for Sorting lambda-Permutations by lambda-Operations. ALGORITHMS, v. 14, n. 6, JUN 2021. (13/08293-7, 15/11937-9, 17/16871-1, 17/12646-3, 17/16246-0)

GALVIS, ANDRES F.; PRADA, DANIEL M.; MOURA, LUCAS S.; ZAVAGLIA, CECILIA; FOSTER, JAMIE M.; SOLLERO, PAULO; WROBEL, LUIZ C.. ESLE: Boundary element software for 3D linear elasticit. COMPUTER PHYSICS COMMUNICATIONS, v. 265, AUG 2021. (13/08293-7)

BHOWMICK, SANJIT; OZDEN, SEHMUS; BIZAO, RAFAEL A.; MACHADO, LEONARDO DANTAS; ASIF, S. A. SYED; PUGNO, NICOLA M.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA SEKHAR; AJAYAN, P. M.. High temperature quasistatic and dynamic mechanical behavior of interconnected 3D carbon nanotube structures. Carbon, v. 142, p. 291-299, FEB 2019. (13/08293-7)

BEZERRA, LEYDIANE BARBOSA; CARLOS, THAYRINE DIAS; NOGUEIRA DAS NEVES, ANA PAULA; DURAES, WHISLEY ALCENO; SARMENTO, RENATO DE ALMEIDA; PEREIRA, DOUGLAS HENRIQUE; CAVALLINI, GRASIELE SOARES. Theoretical-experimental study of the advanced oxidative process using peracetic acid and solar radiation: Removal efficiency and thermodynamic elucidation of radical formation processes. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 423, JAN 15 2022. (17/11485-6, 13/08293-7)

PEREIRA JUNIOR, MARCELO L.; RIBEIRO JUNIOR, LUIZ A.; BRANDAO, WJEFFERSON H. S.; AGUIAR, ACRISIO L.; GALVAO, DOUGLAS S.; DE SOUSA, JOSE M.. Temperature Effects on the Fracture Dynamics and Elastic Properties of Popgraphene Membranes. ChemPhysChem, v. 21, n. 17, AUG 2020. (13/08293-7)

RIBEIRO, INGRID DE ALMEIDA; DE KONING, MAURICE. Non-Newtonian flow effects in supercooled water. PHYSICAL REVIEW RESEARCH, v. 2, n. 2, APR 6 2020. (13/08293-7, 16/23891-6)

BORELLI, GUILHERME; FIAMENGHI, MATEUS BERNABE; DOS SANTOS, LEANDRO VIEIRA; CARAZZOLLE, MARCELO FALSARELLA; GUIMARAES PEREIRA, GONCALO AMARANTE; JOSE, JULIANA. Positive Selection Evidence in Xylose-Related Genes Suggests Methylglyoxal Reductase as a Target for the Improvement of Yeasts' Fermentation in Industry. GENOME BIOLOGY AND EVOLUTION, v. 11, n. 7, p. 1923-1938, JUL 2019. (13/08293-7, 17/07008-8, 15/05578-6, 17/08519-6)

LABAKI, JOSUE; BARROS, PERSIO L. A.; MESQUITA, EUCLIDES. Coupled horizontal and rocking vibration, and seismic shear-wave scattering of a piled plate on a transversely isotropic half-space. Engineering Analysis with Boundary Elements, v. 106, p. 609-623, SEP 2019. (17/01450-0, 13/08293-7)

LABAKI, JOSUE; ADOLPH, MARCO; MESQUITA, EUCLIDES. A derivation of nonsingular displacement and stress fields within a 3D full-space through Radon transforms. Engineering Analysis with Boundary Elements, v. 106, p. 624-633, SEP 2019. (17/01450-0, 13/08293-7)

ORENHA, RENATO PEREIRA; SILVA, GRAZIELE CAPPATO GUERRA; MORGON, NELSON HENRIQUE; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. Can the relative positions (cis-trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?. NEW JOURNAL OF CHEMISTRY, v. 45, n. 3, p. 1658-1666, JAN 21 2021. (13/08293-7, 19/00543-0, 11/07623-8, 15/22338-9, 17/24856-2)

RICCIARDI, TULIO R.; WOLF, WILLIAM R.; MOFFITT, NICHOLAS J.; KREITZMAN, JORDAN R.; BENT, PAUL. Numerical noise prediction and source identification of a realistic landing gear. Journal of Sound and Vibration, v. 496, MAR 31 2021. (19/20437-0, 18/11835-0, 13/07375-0, 13/08293-7)

AMBEKAR, RUSHIKESH S.; OLIVEIRA, ELIEZER F.; KUSHWAHA, BRIJESH; PAL, VARINDER; MACHADO, LEONARDO D.; SAJADI, SEYED MOHAMMAD; BAUGHMAN, RAY H.; AJAYAN, PULICKEL M.; ROY, AJIT K.; GALVAO, DOUGLAS S.; et al. On the mechanical properties of atomic and 3D printed zeolite-templated carbon nanotube networks. ADDITIVE MANUFACTURING, v. 37, JAN 2021. (13/08293-7, 16/18499-0, 19/07157-9)

SANTOS, THIFANY JUSTO; PAGGIARO, JULIANA; CABRAL SILVA PIMENTEL, HELHE DAIANY; DOS SANTOS PEREIRA, ANNA KARLA; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Computational study of the interaction of heavy metal ions, Cd(II), Hg(II), and Pb(II) on lignin matrices. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, v. 111, MAR 2022. (17/11485-6, 13/08293-7)

RICCIARDI, TULIO R.; WOLF, WILLIAM R.; SPALART, PHILIPPE R.. On the Application of Incomplete Ffowcs Williams and Hawkings Surfaces for Aeroacoustic Predictions. AIAA JOURNAL, NOV 2021. (13/08293-7)

OLIVEIRA, ANDRE RODRIGUES; JEAN, GERALDINE; FERTIN, GUILLAUME; BRITO, KLAIRTON LIMA; DIAS, ULISSES; DIAS, ZANONI. orting Permutations by Intergenic Operation. IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS, v. 18, n. 6, p. 2080-2093, NOV 1 2021. (19/27331-3, 13/08293-7, 17/12646-3, 15/11937-9)

OLIVEIRA, ANDRE RODRIGUES; JEAN, GERALDINE; FERTIN, GUILLAUME; BRITO, KLAIRTON LIMA; BULTEAU, LAURENT; DIAS, ULISSES; DIAS, ZANONI. Sorting Signed Permutations by Intergenic Reversals. IEEE-ACM TRANSACTIONS ON COMPUTATIONAL BIOLOGY AND BIOINFORMATICS, v. 18, n. 6, p. 2870-2876, NOV 1 2021. (13/08293-7, 19/27331-3, 17/16246-0, 17/12646-3)

SPERA, MARCELLE B. M.; FRANCO, LUIS F. M.. Surface and confinement effects on the self-diffusion coefficients for methane-ethane mixtures within calcite nanopores. Fluid Phase Equilibria, v. 522, NOV 1 2020. (13/08293-7, 18/02713-8)

CORADINI, V, ALESSANDRO L.; BEZERRA DE MELLO, FELLIPE DA SILVEIRA; FURLAN, MONIQUE; MANEIRA, CARLA; CARAZZOLLE, MARCELO F.; GUIMARAES PEREIRA, GONCALO AMARANTE; TEIXEIRA, GLEIDSON SILVA. QTL mapping of a Brazilian bioethanol strain links the cell wall protein-encoding gene GAS1 to low pH tolerance in S. cerevisiae. BIOTECHNOLOGY FOR BIOFUELS, v. 14, n. 1, DEC 16 2021. (16/12852-0, 16/02506-7, 15/06677-8, 14/26719-4, 18/03403-2, 13/08293-7)

BOTTINO, GUILHERME F.; FERRARI, ALLAN J. R.; GOZZO, FABIO C.; MARTINEZ, LEANDRO. Structural discrimination analysis for constraint selection in protein modeling. Bioinformatics, v. 37, n. 21, p. 3766-3773, NOV 1 2021. (13/08293-7, 16/13195-2, 19/17007-4, 10/16947-9, 18/14274-9)

MOREIRA, FARNEY COUTINHO; WOLF, WILLIAM ROBERTO; AZEVEDO, JOAO LUIZ F.. Thermal analysis of hypersonic reactive flows on the SARA Brazilian satellite reentry trajectory. Journal of the Brazilian Society of Mechanical Sciences and Engineering, v. 44, n. 1, JAN 2022. (13/08293-7, 21/02705-8, 13/07375-0)

OLIVEIRA, ELIEZER FERNANDO; BATAGIN-NETO, AUGUSTO; GALVAO, DOUGLAS SOARES. On the sulfur doping of gamma-graphdiyne: A Molecular Dynamics and DFT study. MRS ADVANCES, v. 5, n. 52-53, SI, p. 2701-2706, 2020. (19/07157-9, 13/08293-7, 16/18499-0)

TOVO, OTAVIO AUGUSTO; DO VALE LIMA, LUIS FILIPE; LABAKI, JOSUE; DAMASCENO, DANIELA ANDRADE; MESQUITA, EUCLIDES. Iterative coupling procedure applied to the transient response of dynamic soil-structure systems. LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES, v. 17, n. 8, 2020. (13/08293-7)

CHO, KYUNG HO; BORGES, D. DAMASCENO; LEE, U-HWANG; LEE, JI SUN; YOON, JI WOONG; CHO, SUNG JUNE; PARK, JAEDEUK; LOMBARDO, WALTER; MOON, DOHYUN; SAPIENZA, ALESSIO; et al. Rational design of a robust aluminum metal-organic framework for multi-purpose water-sorption-driven heat allocations. NATURE COMMUNICATIONS, v. 11, n. 1, OCT 9 2020. (13/08293-7)

PUTHIRATH, ANAND B.; OLIVEIRA, ELIEZER F.; GAO, GUANHUI; CHAKINGAL, NITHYA; KANNAN, HARIKISHAN; LI, CHENXI; ZHANG, XIANG; BISWAS, ABHIJIT; NEUPANE, MAHESH R.; PATE, BRADFORD B.; et al. Oxygenation of Diamond Surfaces via Hummer's Method. CHEMISTRY OF MATERIALS, v. 33, n. 13, p. 4977-4987, JUL 13 2021. (13/08293-7, 19/07157-9, 16/18499-0)

BRANDAO, W. H. S.; AGUIAR, A. L.; RIBEIRO, L. A.; GALVAO, D. S.; DE SOUSA, J. M.. On the Mechanical Properties of Popgraphene-Based Nanotubes: a Reactive Molecular Dynamics Study. ChemPhysChem, v. 22, n. 7, MAR 2021. (13/08293-7)

TROMER, RAPHAEL M.; FELIX, LEVI C.; RIBEIRO, LUIZ A.; GALVAO, DOUGLAS S.. Optoelectronic properties of amorphous carbon-based nanotube and nanoscroll. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 130, JUN 2021. (13/08293-7)

TROMER, RAPHAEL M.; MACHADO, LEONARDO D.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 129, MAY 2021. (13/08293-7)

ZUCATTI, VICTOR; WOLF, WILLIAM; BERGMANN, MICHEL. Calibration of projection-based reduced-order models for unsteady compressible flows. Journal of Computational Physics, v. 433, MAY 15 2021. (19/18809-7, 13/08293-7, 18/11410-9)

RODRIGUES, CAROLINE MAZINI; SORIANO-VARGAS, AUREA; LAVI, BAHRAM; ROCHA, ANDERSON; DIAS, ZANONI. Manifold Learning for Real-World Event Understanding. IEEE Transactions on Information Forensics and Security, v. 16, p. 2957-2972, 2021. (18/16548-9, 18/16214-3, 17/16246-0, 15/11937-9, 18/05668-3, 13/08293-7, 17/12646-3, 17/16871-1)

CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Microscopic origin of the high thermoelectric figure of merit of n-doped SnSe. Physical Review B, v. 104, n. 11, SEP 24 2021. (19/26088-8, 16/23891-6, 17/26105-4, 13/08293-7, 15/26434-2, 10/16970-0)

ORENHA, RENATO PEREIRA; PEIXOTO, LETICIA BERMUDES; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; DE ARAUJO BATISTA, KRYS ELLY; CONTRERAS-GARCIA, JULIA; CARDENAS, CARLOS; MORGON, NELSON HENRIQUE; MENDIZABAL, FERNANDO; TAME PARREIRA, RENATO LUIS. Designing boron and metal complexes for fluoride recognition: a computational perspective. Physical Chemistry Chemical Physics, v. 23, n. 39, p. 22768-22778, OCT 13 2021. (13/08293-7, 17/24856-2, 11/07623-8)

FERREIRA COSTA, ADAO MARCOS; SILVA, THIAGO SOARES; CAMARGO OH, LAURA BEATRIZ; PEREIRA, DOUGLAS HENRIQUE. Interaction of Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Pb2+, and Cr3+ metal ions on B12N12 fullerene-like cages: a theoretical study. MONATSHEFTE FUR CHEMIE, v. 152, n. 8, AUG 2021. (13/08293-7, 17/11485-6)

MARTINS DO ROSARIO, VANDERSON; FAUSTINO DA SILVA, ANDERSON; APARECIDA SILVA CAMACHO, THAIS; NAPOLI, OTAVIO O.; BRETERNITZ, MAURICIO; BORIN, EDSON. Smart selection of optimizations in dynamic compilers. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, v. 33, n. 18, SI, SEP 25 2021. (13/08293-7)

NAGAMATSU, SHEILA TIEMI; COUTOUNE, NATALIA; JOSE, JULIANA; FIAMENGHI, MATEUS BERNABE; GUIMARAES PEREIRA, GONCALO AMARANTE; DE CASTRO OLIVEIRA, JULIANA VELASCO; CARAZZOLLE, MARCELO FALSARELLA. Ethanol production process driving changes on industrial strains. FEMS Yeast Research, v. 21, n. 1, FEB 2021. (17/02124-0, 13/08293-7, 18/06254-8, 14/26905-2)

DE MORAIS, GUILHERME DE SOUZA TAVARES; CUSTODIO, ROGERIO. Assessment of a numeric variational method for the solution of confined multielectron atoms. Journal of Molecular Modeling, v. 27, n. 7, JUL 2021. (13/08293-7, 17/11485-6)

MORGON, NELSON H.; GRANDINI, GIULIA S.; YOGUIM, MAURICIO I.; PORTO, CAIO M.; SANTANA, LUCAS C.; BISWAS, SRIJIT; DE SOUZA, AGUINALDO R.. Potential activity of Linezolid against SARS-CoV-2 using electronic and molecular docking study. Journal of Molecular Modeling, v. 27, n. 8, AUG 2021. (13/08293-7, 15/22338-9)

PEREIRA JUNIOR, M. L.; RIBEIRO JUNIOR, L. A.; GALVAO, D. S.; DE SOUSA, J. M.. Dynamical formation of graphene and graphane nanoscrolls. Chemical Physics Letters, v. 780, OCT 2021. (13/08293-7)

DE AGUIAR FILHO, SILVIO QUINTINO; FERREIRA COSTA, ADAO MARCOS; DOS SANTOS PEREIRA, ANNA KARLA; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Interaction of glyphosate in matrices of cellulose and diethylaminoethyl cellulose biopolymers: theoretical viewpoint of the adsorption process. Journal of Molecular Modeling, v. 27, n. 9, SEP 2021. (13/08293-7, 17/11485-6)

RIBEIRO, INGRID DE ALMEIDA; DE AGUIAR VEIGA, ROBERTO GOMES; DE KONING, MAURICE. Effect of Sodium Chloride on Internal Quasi-Liquid Layers in Ice I-h. Journal of Physical Chemistry C, v. 125, n. 33, p. 18526-18535, AUG 26 2021. (16/23891-6, 13/08293-7)

NOGUEIRA DAS NEVES, ANA PAULA; CARLOS, THAYRINE DIAS; BEZERRA, LEYDIANE BARBOSA; ALCENO, WHISLEY DURAES; SARMENTO, RENATO ALMEIDA; GONCALVES DIAS DE SOUZA, NELSON LUIS; PEREIRA, DOUGLAS HENRIQUE; CAVALLINI, GRASIELE SOARES. Carbonate anion photolyzed by solar radiation or combined with peracetic acid to form reactive species for dye degradation. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 420, NOV 1 2021. (17/11485-6, 13/08293-7)

PEREIRA JUNIOR, M. L.; DA CUNHA, W. F.; DE SOUSA JUNIOR, R. T.; NZE, G. D. AMVAME; GALVAO, D. S.; RIBEIRO JUNIOR, L. A.. n the mechanical properties and fracture patterns of the nonbenzenoid carbon allotrope (biphenylene network): a reactive molecular dynamics stud. NANOSCALE, v. 14, n. 8, p. 3200-3211, FEB 24 2022. (13/08293-7)

MARTINEZ, LEANDRO. omplexMixtures.jl: Investigating the structure of solutions of complex-shaped molecules from a solvent-shell perspectiv. JOURNAL OF MOLECULAR LIQUIDS, v. 347, FEB 1 2022. (10/16947-9, 18/14274-9, 18/24293-0, 13/08293-7)

RICCIARDI, TULIO R.; WOLF, WILLIAM R.; TAIRA, KUNIHIKO. ransition, intermittency and phase interference effects in airfoil secondary tones and acoustic feedback loo. JOURNAL OF FLUID MECHANICS, v. 937, MAR 2 2022. (19/20437-0, 18/11835-0, 21/06448-0, 13/08293-7)

ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; SILVA, GRAZIELE CAPPATO GUERRA; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. The pi-donor/acceptor trans effect on NO release in ruthenium nitrosyl complexes: a computational insight. NEW JOURNAL OF CHEMISTRY, v. 45, n. 20, APR 2021. (11/07623-8, 17/24856-2, 19/00543-0, 13/08293-7, 15/22338-9)

PATINO-NARINO, EDGAR A.; GALVIS, ANDRES F.; PAVANELLO, RENATO; MOSHKALEV, STANISLAV A.. Numerical study of single bubble rising dynamics for the variability of moderate Reynolds and sidewalls influence: A bi-phase SPH approach. Engineering Analysis with Boundary Elements, v. 129, p. 1-26, AUG 1 2021. (13/08293-7)

FERREIRA COSTA, ADAO MARCOS; DE AGUIAR FILHO, SILVIO QUINTINO; SANTOS, THIFANY JUSTO; PEREIRA, DOUGLAS HENRIQUE. Theoretical insights about the possibility of removing Pb2+ and Hg2+ metal ions using adsorptive processes and matrices of carboxymethyl diethylaminoethyl cellulose and cellulose nitrate biopolymers. JOURNAL OF MOLECULAR LIQUIDS, v. 331, JUN 1 2021. (17/11485-6, 13/08293-7)

AMBEKAR, RUSHIKESH S.; OLIVEIRA, ELIEZER F.; KUSHWAHA, BRIJESH; PAL, VARINDER; AJAYAN, PULICKEL M.; ROY, AJIT K.; GALVAO, DOUGLAS S.; TIWARY, CHANDRA S.. Flexure resistant 3D printed zeolite-inspired structures. ADDITIVE MANUFACTURING, v. 47, NOV 2021. (16/18499-0, 19/07157-9, 13/08293-7)

IRAN L. SOUSA; CAIO M. PORTO; KÁTIA C. BASSANI; MILENE H. MARTINS; FRANCISCO B. T. PESSINE; NELSON H. MORGON. Preparation and Characterization of the β-Cyclodextrin Inclusion Complex with Benzbromarone. Journal of the Brazilian Chemical Society, v. 31, n. 8, p. 1585-1596, 2020-07-27. (13/08293-7)

VASCONCELOS, ADRIELLE A.; JOSE, JULIANA; TOKIMATU, PAULO M.; CAMARGO, ANTONIO P.; TEIXEIRA, PAULO J. P. L.; THOMAZELLA, DANIELA P. T.; DO PRADO, V, PAULA F.; FIORIN, GABRIEL L.; COSTA, JULIANA L.; FIGUEIRA, ANTONIO; et al. Adaptive evolution of Moniliophthora PR-1 proteins towards its pathogenic lifestyle. BMC ECOLOGY AND EVOLUTION, v. 21, n. 1, MAY 14 2021. (16/10498-4, 18/04240-0, 14/06181-0, 13/09878-9, 13/08293-7, 17/13015-7, 14/00802-2, 17/13319-6, 13/05979-5, 13/04309-6, 11/23315-1)

LABAKI, JOSUE; BARROS, PERSIO L. A.; MESQUITA, EUCLIDES. A model of the time-harmonic torsional response of piled plates using an IBEM-FEM coupling. Engineering Analysis with Boundary Elements, v. 125, p. 241-249, APR 1 2021. (13/08293-7)

CARLOS, THAYRINE DIAS; BEZERRA, LEYDIANE BARBOSA; VIEIRA, MAYANE MARQUES; SARMENTO, RENATO ALMEIDA; PEREIRA, DOUGLAS HENRIQUE; CAVALLINI, GRASIELE SOARES. Fenton-type process using peracetic acid: Efficiency, reaction elucidations and ecotoxicity. JOURNAL OF HAZARDOUS MATERIALS, v. 403, FEB 5 2021. (13/08293-7, 17/11485-6)

PICCOLI, VINICIUS; MARTINEZ, LEANDRO. Correlated counterion effects on the solvation of proteins by ionic liquids. JOURNAL OF MOLECULAR LIQUIDS, v. 320, n. A, DEC 15 2020. (18/24293-0, 10/16947-9, 13/08293-7)

ALVAREZ-DONADO, REND; ANTONELLI, ALEX. Splitting up entropy into vibrational and configurational contributions in bulk metallic glasses: A thermodynamic approach. PHYSICAL REVIEW RESEARCH, v. 2, n. 1, FEB 25 2020. (13/08293-7, 16/23891-6, 10/16970-0)

MORGON, NELSON H.; DE SOUZA, AGUINALDO R.. 8(19) molecular knot: a theoretical analysis of the electronic structure using an ONIOM approach. Journal of Molecular Modeling, v. 27, n. 2, FEB 2021. (13/08293-7)

LOPES, HEITOR NIGRO; MAHFOUD, JARIR; PAVANELLO, RENATO. High natural frequency gap topology optimization of bi-material elastic structures and band gap analysis. STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION, v. 63, n. 5, JAN 2021. (19/05393-7, 13/08293-7)

MEIYAZHAGAN, ASHOKKUMAR; SERLES, PETER; SALPEKAR, DEVASHISH; OLIVEIRA, ELIEZER FERNANDO; ALEMANY, LAWRENCE B.; FU, RIQIANG; GAO, GUANHUI; ARIF, TAIB; VAJTAI, ROBERT; SWAMINATHAN, VENKATARAMAN; et al. Gas-Phase Fluorination of Hexagonal Boron Nitride. Advanced Materials, v. 33, n. 52, OCT 2021. (19/07157-9, 16/18499-0, 13/08293-7)

RAYA, FABIO TRIGO; MARONE, MARINA PUPKE; CARVALHO, LUCAS MIGUEL; RABELO, SARITA CANDIDA; DE PAULA, MAIKI SOARES; CAMPANARI, MARIA FERNANDA ZANELI; FRESCHI, LUCIANO; MAYER, JULIANA LISCHKA SAMPAIO; SILVA, ODILON RENY RIBEIRO FERREIRA; MIECZKOWSKI, PIOTR; et al. Extreme physiology: Biomass and transcriptional profiling of three abandoned Agave cultivars. INDUSTRIAL CROPS AND PRODUCTS, v. 172, NOV 15 2021. (16/05396-8, 17/04900-7, 13/08293-7)

DE AGUIAR FILHO, SILVIO QUINTINO; DOS SANTOS PEREIRA, ANNA KARLA; CAVALLINI, GRASIELE SOARES; PEREIRA, DOUGLAS HENRIQUE. Theoretical study of glyphosate adsorption potential on methylcellulose and cellulose xanthate matrices compared to activated carbon: role of biopolymers in the adsorption process. POLYMER BULLETIN, OCT 2021. (13/08293-7, 17/11485-6)

CRESSWELL, ROSALIE; DUPREE, RAY; BROWN, STEVEN P.; PEREIRA, CAROLINE S.; SKAF, MUNIR S.; SORIEUL, MATHIAS; DUPREE, PAUL; HILL, STEFAN. Importance of Water in Maintaining Softwood Secondary Cell Wall Nanostructure. Biomacromolecules, v. 22, n. 11, p. 4669-4680, NOV 8 2021. (13/08293-7, 15/25031-1)

ALEXANDRINO, ALEXSANDRO OLIVEIRA; OLIVEIRA, ANDRE RODRIGUES; DIAS, ULISSES; DIAS, ZANONI. Labeled Cycle Graph for Transposition and Indel Distance. JOURNAL OF COMPUTATIONAL BIOLOGY, NOV 2021. (17/12646-3, 13/08293-7, 15/11937-9, 19/27331-3)

CAETANO, DANIEL L. Z.; METZLER, RALF; CHERSTVY, ANDREY G.; DE CARVALHO, SIDNEY J.. Adsorption of lysozyme into a charged confining pore. Physical Chemistry Chemical Physics, v. 23, n. 48, NOV 2021. (13/08293-7, 18/01841-2, 19/19662-0)

LUIS FILIPE DO VALE LIMA; JOSUE LABAKI; EUCLIDES MESQUITA. STATIONARY DYNAMIC RESPONSE OF A CIRCULAR RIGID FOUNDATION PARTIALLY SUPPORTED BY A FLEXIBLE PILE AND INTERACTING WITH A HALF-SPACE. LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES, v. 17, n. 8, 2020-11-09. (12/17948-4, 17/01450-0, 13/08293-7)

ROMANINI, E.; LABAKI, J.; VASCONCELOS, A. C. A.; MESQUITA, E.. Influence functions for a 3D full-space under bilinear stationary loads. Engineering Analysis with Boundary Elements, v. 130, p. 286-299, SEP 1 2021. (13/08293-7)

BRANDAO LEAL, PAULO VITOR; PEREIRA, DOUGLAS HENRIQUE; PAPINI, RISIA MAGRIOTIS; MAGRIOTIS, ZUY MARIA. Effect of dimethyl sulfoxide intercalation into kaolinite on etheramine adsorption: experimental and theoretical investigation. JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, v. 9, n. 4, AUG 2021. (17/11485-6, 13/08293-7)

TROMER, RAPHAEL M.; FELIX, LEVI C.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. A DFT investigation of the electronic, optical, and thermoelectric properties of pentadiamond. Chemical Physics Letters, v. 763, JAN 16 2021. (13/08293-7)

CHAVES, ANDERSON S.; GONZALEZ-ROMERO, ROBERT LUIS; MELENDEZ, JUAN J.; ANTONELLI, ALEX. Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe. Physical Chemistry Chemical Physics, v. 23, n. 2, p. 900-913, JAN 14 2021. (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)

ALCANTARA, AMADEUS C. S.; ASSIS, ISRAEL; PRADA, DANIEL; MEHLE, KONRAD; SCHWAN, STEFAN; COSTA-PAIVA, LUCIA; SKAF, MUNIR S.; WROBEL, LUIZ C.; SOLLERO, PAULO. Patient-Specific Bone Multiscale Modelling, Fracture Simulation and Risk Analysis-A Survey. MATERIALS, v. 13, n. 1, JAN 1 2020. (13/08293-7, 18/18503-2)

GALVIS, ANDRES F.; SANTOS-FLOREZ, PEDRO A.; SOLLERO, PAULO; DE KONING, MAURICE; WROBEL, LUIZ C.. Multiscale model of the role of grain boundary structures in the dynamic intergranular failure of polycrystal aggregates. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, v. 362, n. SI, APR 15 2020. (13/08293-7)

SIERRA-GARCIA, ISABEL NATALIA; BELGINI, DAIANE R. B.; TORRES-BALLESTEROS, ADRIANA; PAEZ-ESPINO, DAVID; CAPILLA, RAMSES; SANTOS NETO, V, EUGENIO; GRAY, NEIL; DE OLIVEIRA, VALERIA MAIA. In depth metagenomic analysis in contrasting oil wells reveals syntrophic bacterial and archaeal associations for oil biodegradation in petroleum reservoirs. Science of The Total Environment, v. 715, MAY 1 2020. (11/14501-6, 13/08293-7)

SANTOS, THIAGO T.; DE SOUZA, LEONARDO L.; DOS SANTOS, ANDREZA A.; AVILA, SANDRA. Grape detection, segmentation, and tracking using deep neural networks and three-dimensional association. COMPUTERS AND ELECTRONICS IN AGRICULTURE, v. 170, MAR 2020. (13/08293-7, 17/16246-0)

REGO, JESSICA SANTOS; DE KONING, MAURICE. Density-functional theory prediction of the elastic constants of ice I-h. Journal of Chemical Physics, v. 152, n. 8, FEB 28 2020. (16/23891-6, 13/08293-7)

NAKAR, DEKEL; GORDEEV, GEORGY; MACHADO, LEONARDO D.; POPOVITZ-BIRO, RONIT; RECHAV, KATYA; OLIVEIRA, ELIEZER F.; KUSCH, PATRYK; JORIO, ADO; GALVAO, DOUGLAS S.; REICH, STEPHANIE; et al. Few-Wall Carbon Nanotube Coils. Nano Letters, v. 20, n. 2, p. 953-962, FEB 2020. (13/08293-7, 16/18499-0)

TROMER, RAPHAEL M.; FREITAS, A.; FELIX, ISAAC M.; MORTAZAVI, BOHAYRA; MACHADO, L. D.; AZEVEDO, S.; PEREIRA, LUIZ FELIPE C.. Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene. Physical Chemistry Chemical Physics, v. 22, n. 37, p. 21147-21157, OCT 7 2020. (13/08293-7)

GALLO, PAOLA; BACHLER, JOHANNES; BOVE, LIVIA E.; BOEHMER, ROLAND; CAMISASCA, GAIA; CORONAS, LUIS E.; CORTI, HORACIO R.; RIBEIRO, INGRID DE ALMEIDA; DE KONING, MAURICE; FRANZESE, GIANCARLO; et al. Advances in the study of supercooled water. EUROPEAN PHYSICAL JOURNAL E, v. 44, n. 11, NOV 2021. (13/08293-7, 16/23891-6)

RIBEIRO JUNIOR, LUIZ A.; TROMER, RAPHAEL M.; DOS SANTOS, RAMIRO M.; GALVAO, DOUGLAS S.. On the adsorption mechanism of caffeine on MAPbI(3) perovskite surfaces: a combined UMC-DFT study. Physical Chemistry Chemical Physics, v. 23, n. 18, p. 10807-10813, MAY 14 2021. (13/08293-7)

LOPEZ, ALVARO J.; BARROS, EMILIA P.; MARTINEZ, LEANDRO. On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 747-755, FEB 2020. (13/08293-7, 18/24293-0, 10/16947-9)

JOYNER, JARIN; OLIVEIRA, ELIEZER F.; YAMAGUCHI, HISATO; KATO, KEIKO; VINOD, SOUMYA; GALVAO, DOUGLAS S.; SALPEKAR, DEVASHISH; ROY, SOUMYABRATA; MARTINEZ, ULISES; TIWARY, CHANDRA S.; et al. Graphene Supported MoS2 Structures with High Defect Density for an Efficient HER Electrocatalysts. ACS APPLIED MATERIALS & INTERFACES, v. 12, n. 11, p. 12629-12638, MAR 18 2020. (13/08293-7, 16/18499-0, 19/07157-9)

DOS SANTOS, RAMIRO MARCELO; DE AGUIAR, ACRISIO LINS; MARTINS, JONATHAN DA ROCHA; DOS SANTOS, RENATO BATISTA; GALVAO, DOUGLAS SOARES; RIBEIRO JUNIOR, LUIZ ANTONIO. Structural and electronic properties of defective AlN/GaN hybrid nanostructures. COMPUTATIONAL MATERIALS SCIENCE, v. 183, OCT 2020. (13/08293-7)

DOS SANTOS, RAMIRO MARCELO; DE SOUSA, LEONARDO EVARISTO; GALVAO, DOUGLAS SOARES; RIBEIRO JUNIOR, LUIZ ANTONIO. Tuning Penta-Graphene Electronic Properties Through Engineered Line Defects. SCIENTIFIC REPORTS, v. 10, n. 1, MAY 15 2020. (13/08293-7)

SIDARTA-OLIVEIRA, DAVI; JARA, CARLOS POBLETE; FERRUZZI, ADRIANO J.; SKAF, MUNIR S.; VELANDER, WILLIAM H.; ARAUJO, ELIANA P.; VELLOSO, LICIO A.. SARS-CoV-2 receptor is co-expressed with elements of the kinin-kallikrein, renin-angiotensin and coagulation systems in alveolar cells. SCIENTIFIC REPORTS, v. 10, n. 1, NOV 11 2020. (13/08293-7, 13/07607-8)

PISANI, FLAVIA; DO ROSARIO, VANDERSON MARTINS; BORIN, EDSON. Fog vs. Cloud Computing: Should I Stay or Should I Go?. FUTURE INTERNET, v. 11, n. 2, FEB 2019. (13/08293-7)

DAMASCENO, D. A.; MESQUITA, E.; RAJAPAKSE, R. K. N. D.; PAVANELLO, R.. Atomic-scale finite element modelling of mechanical behaviour of graphene nanoribbons. INTERNATIONAL JOURNAL OF MECHANICS AND MATERIALS IN DESIGN, v. 15, n. 1, p. 145-157, MAR 2019. (12/17948-4, 15/00209-2, 13/08293-7, 13/23085-1)

NAGAMATSU, SHEILA TIEMI; TEIXEIRA, GLEIDSON SILVA; BEZERRA DE MELLO, FELLIPE DA SILVEIRA; GALVAO TIZEI, PEDRO AUGUSTO; GRICHOSWSKI NAKAGAWA, BRUNA TATSUE; DE CARVALHO, LUCAS MIGUEL; GUIMARAES PEREIRA, GONCALO AMARANTE; CARAZZOLLE, MARCELO FALSARELLA. Genome Assembly of a Highly Aldehyde-Resistant Saccharomyces cerevisiae SA1-Derived Industrial Strain. MICROBIOLOGY RESOURCE ANNOUNCEMENTS, v. 8, n. 13, MAR 2019. (16/02506-7, 15/06677-8, 13/08293-7, 14/26905-2, 15/06263-9)

PORTO, CAIO M.; MORGON, NELSON H.. Analytical approach for the tunneling process in double well potentials using IRC calculations. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1187, OCT 1 2020. (13/08293-7)

ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; CONTRERAS-GARCIA, JULIA; SILVA, GRAZIELE CAPPATO GUERRA; NAGURNIAK, GLAUCIO REGIS; PIOTROWSKI, MAURICIO JEOMAR; CARAMORI, GIOVANNI FINOTO; MUNOZ-CASTRO, ALVARO; PARREIRA, RENATO LUIS TAME. How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?. NEW JOURNAL OF CHEMISTRY, v. 44, n. 3, p. 773-779, JAN 21 2020. (11/07623-8, 19/00543-0, 17/24856-2, 13/08293-7)

DA ROCHA, NICOLA LEONE; CUSTODIO, ROGERIO. On the role of vibrational selective scaling for the calculation of enthalpies of formation using a composite method. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 2, JAN 31 2020. (13/08293-7, 17/11485-6)

CENSONI, LUCIANO; MARTINEZ, LEANDRO. Prediction of kinetics of protein folding with non-redundant contact information. Bioinformatics, v. 34, n. 23, p. 4034-4038, DEC 1 2018. (13/08293-7, 13/05475-7, 10/16947-9)

GUIMARAES, ANTONIO; ARANHA, DIEGO F.; BORIN, EDSON. Optimized implementation of QC-MDPC code-based cryptography. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, v. 31, n. 18, SI, SEP 25 2019. (13/08293-7, 14/50704-7)

CENSONI, LUCIANO; MUNIZ, HELOISA DOS SANTOS; MARTINEZ, LEANDRO. A network model predicts the intensity of residue-protein thermal coupling. Bioinformatics, v. 33, n. 14, p. 2106-2113, JUL 15 2017. (13/05475-7, 10/16947-9, 13/08293-7)

PICELLI, R.; VICENTE, W. M.; PAVANELLO, R.. Bi-directional evolutionary structural optimization for design-dependent fluid pressure loading problems. ENGINEERING OPTIMIZATION, v. 47, n. 10, p. 1324-1342, OCT 3 2015. (13/08293-7, 11/09730-6)

CHAKRAVARTY, DIBYENDU; TIWARY, CHANDRA SEKHAR; MACHADO, LEONARDO DANTAS; BRUNETTO, GUSTAVO; VINOD, SOUMYA; YADAV, RAM MANOHAR; GALVAO, DOUGLAS S.; JOSHI, SHRIKANT V.; SUNDARARAJAN, GOVINDAN; AJAYAN, PULICKEL M.. Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams. Advanced Materials, v. 27, n. 31, p. 4534-4543, AUG 19 2015. (13/08293-7)

PEREIRA, DOUGLAS HENRIQUE; ROMERO ROCHA, CARLOS MURILO; MORGON, NELSON HENRIQUE; CUSTODIO, ROGERIO. G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table. Journal of Molecular Modeling, v. 21, n. 8, AUG 2015. (13/08293-7)

PICELLI, R.; VICENTE, W. M.; PAVANELLO, R.; XIE, Y. M.. Evolutionary topology optimization for natural frequency maximization problems considering acoustic-structure interaction. FINITE ELEMENTS IN ANALYSIS AND DESIGN, v. 106, p. 56-64, NOV 15 2015. (13/08293-7, 11/09730-6, 13/20022-9)

BIZAO, RAFAEL A.; MACHADO, LEONARDO D.; DE SOUSA, JOSE M.; PUGNO, NICOLA M.; GALVAO, DOUGLAS S.. Scale Effects on the Ballistic Penetration of Graphene Sheets. SCIENTIFIC REPORTS, v. 8, APR 30 2018. (13/08293-7)

LINTZMAYER, CARLA NEGRI; FERTIN, GUILLAUME; DIAS, ZANONI. Approximation algorithms for sorting by length-weighted prefix and suffix operations. THEORETICAL COMPUTER SCIENCE, v. 593, p. 26-41, AUG 16 2015. (13/08293-7, 14/20738-7, 14/19401-8, 13/01172-0)

SILVEIRA, RODRIGO L.; SKAF, MUNIR S.. Molecular Dynamics Simulations of Family 7 Cellobiohydrolase Mutants Aimed at Reducing Product Inhibition. Journal of Physical Chemistry B, v. 119, n. 29, p. 9295-9303, JUL 23 2015. (13/08293-7, 14/10448-1)

GARCEZ, K. M. S.; ANTONELLI, A.. Polyamorphism in tetrahedral substances: Similarities between silicon and ice. Journal of Chemical Physics, v. 143, n. 3, JUL 21 2015. (13/08293-7)

CONTESINI, FABIANO JARES; LIBERATO, MARCELO VIZONA; RUBIO, MARCELO VENTURA; CALZADO, FELIPE; ZUBIETA, MARIANE PALUDETTI; RIANO-PACHON, DIEGO MAURICIO; SQUINA, FABIO MARCIO; BRACHT, FABRICIO; SKAF, MUNIR S.; DAMASIO, ANDRE RICARDO. Structural and functional characterization of a highly secreted alpha-L-arabinofuranosidase (GH62) from Aspergillus nidulans grown on sugarcane bagasse. BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, v. 1865, n. 12, p. 1758-1769, DEC 2017. (13/08293-7, 12/20549-4, 14/04105-4, 14/15403-6, 13/24988-5, 14/23051-2, 08/58037-9)

BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; AUTRETO, PEDRO A. S.; GALVAO, DOUGLAS S.. Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: Entropic versus enthalpic factors. Carbon, v. 127, p. 280-286, FEB 2018. (13/08293-7, 14/24547-1, 15/14703-9)

RADHAKRISHNAN, SRUTHI; SUDEEP, PARAMBATH M.; PARK, JUN HYOUNG; WOELLNER, CRISTIANO F.; MALADONADO, KIERSTEIN; GALVAO, DOUGLAS S.; KAIPPARETTU, BENNY ABRAHAM; TIWARY, CHANDRA SEKHAR; AJAYAN, PULICKEL M.. Multifunctional Hybrids Based on 2D Fluorinated Graphene Oxide and Superparamagnetic Iron Oxide Nanoparticles. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, v. 34, n. 11, NOV 2017. (13/08293-7, 16/12340-9)

OWUOR, PETER SAMORA; PARK, OK-KYUNG; WOELLNER, CRISTIANO F.; JALILOV, ALMAZ S.; SUSARLA, SANDHYA; JOYNER, JARIN; OZDEN, SEHMUS; DUY, LUONGXUAN; SALVATIERRA, RODRIGO VILLEGAS; VAJTAI, ROBERT; et al. Lightweight Hexagonal Boron Nitride Foam for CO2 Absorption. ACS NANO, v. 11, n. 9, p. 8944-8952, SEP 2017. (13/08293-7, 16/12340-9)

DAMASCENO, D. A.; MESQUITA, E.; RAJAPAKSE, R. N. K. D.. Mechanical Behavior of Nano Structures Using Atomic-Scale Finite Element Method (AFEM). LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES, v. 14, n. 11, p. 2046-2066, 2017. (15/00209-2, 12/17948-4, 13/08293-7, 13/23085-1)

DE SOUSA, JOSE MOREIRA; MACHADO, LEONARDO DANTAS; WOELLNER, CRISTIANO FRANCISCO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation. MRS ADVANCES, v. 1, n. 20, p. 1423-1428, 2016. (13/08293-7, 14/24547-1)

WOELLNER, CRISTIANO FRANCISCO; DA SILVA AUTRETO, PEDRO ALVES; GALVAO, DOUGLAS S.. One Side-Graphene Hydrogenation (Graphone): Substrate Effects. MRS ADVANCES, v. 1, n. 20, p. 1429-1434, 2016. (13/08293-7, 14/24547-1)

SOLIS, DANIEL; WOELLNER, CRISTIANO; BORGES, DAIANE D.; GALVAO, DOUGLAS S.. Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls. MRS ADVANCES, v. 2, n. 2, p. 129-134, 2017. (13/08293-7, 16/12340-9)

NASCIMENTO, LEANDRO COSTA; SALAZAR, MARCELA MENDES; LEPIKSON-NETO, JORGE; OLIVEIRA CAMARGO, EDUARDO LEAL; PARREIRAS, LUCAS SALERA; GUIMARAES PEREIRA, GONCALO AMARANTE; CARAZZOLLE, MARCELO FALSARELLA. EUCANEXT: an integrated database for the exploration of genomic and transcriptomic data from Eucalyptus species. DATABASE-THE JOURNAL OF BIOLOGICAL DATABASES AND CURATION, OCT 24 2017. (13/08293-7)

LIBERATO, MARCELO V.; SILVEIRA, RODRIGO L.; PRATES, ERICA T.; DE ARAUJO, EVANDRO A.; PELLEGRINI, VANESSA O. A.; CAMILO, CESAR M.; KADOWAKI, MARCO A.; NETO, MARIO DE O.; POPOV, ALEXANDER; SKAF, MUNIR S.; et al. Molecular characterization of a family 5 glycoside hydrolase suggests an induced-fit enzymatic mechanism. SCIENTIFIC REPORTS, v. 6, APR 1 2016. (13/08293-7, 09/52840-7, 10/18773-8, 13/15582-5, 08/56255-9, 14/10448-1)

LEITE, RODOLFO PAULA; FREITAS, RODRIGO; AZEVEDO, RODOLFO; DE KONING, MAURICE. The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations. Journal of Chemical Physics, v. 145, n. 19, NOV 21 2016. (13/08293-7)

OZDEN, SEHMUS; MACHADO, LEONARDO D.; TIWARY, CHANDRASEKHAR; AUTRETO, PEDRO A. S.; VAJTAI, ROBERT; BARRERA, ENRIQUE V.; GALVAO, DOUGLAS S.; AJAYAN, PULICKEL M.. Ballistic Fracturing of Carbon Nanotubes. ACS APPLIED MATERIALS & INTERFACES, v. 8, n. 37, p. 24819-24825, SEP 21 2016. (13/08293-7)

VINOD, SOUMYA; TIWARY, CHANDRA SEKHAR; MACHADO, LEONARDO D.; OZDEN, SEHMUS; VAJTAI, ROBERT; GALVAO, DOUGLAS S.; AJAYAN, PULICKEL M.. Synthesis of ultralow density 3D graphene-CNT foams using a two-step method. NANOSCALE, v. 8, n. 35, p. 15857-15863, SEP 21 2016. (13/08293-7)

ROMERO ROCHA, CARLOS MURILO; ROSARIO RODRIGUES, JOSE AUGUSTO; SAMENHO MORAN, PAULO JOSE; CUSTODIO, ROGERIO. An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory. Journal of Molecular Modeling, v. 20, n. 12, DEC 2014. (13/08293-7)

ALVAREZ-DONADO, RENE; CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Revisiting the fragile-to-strong crossover in metallic glass-forming liquids: Application to CuxZrxAl100-2x alloy. PHYSICAL REVIEW MATERIALS, v. 3, n. 8, AUG 1 2019. (10/16970-0, 16/23891-6, 13/08293-7)

DE ALMEIDA, V, BRENO; CUNHA, DANIEL C.; PAVANELLO, RENATO. Topology optimization of bimorph piezoelectric energy harvesters considering variable electrode location. Smart Materials and Structures, v. 28, n. 8, AUG 2019. (13/08293-7)

GAAL, VLADIMIR; RODRIGUES, VARLEI; DANTAS, SOCRATES O.; GALVAO, DOUGLAS S.; FONSECA, ALEXANDRE F.. New Zero Poisson's Ratio Structures. PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS, v. 14, n. 3, DEC 2019. (13/08293-7, 18/02992-4)

DE SOUSA, J. M.; AUTRETO, P. A. S.; GALVAO, D. S.. Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted. Chemical Physics Letters, v. 739, JAN 2020. (13/08293-7)

SANTOS-FLOREZ, PEDRO ANTONIO; DE KONING, MAURICE. Nonequilibrium processes in repulsive binary mixtures. Journal of Chemical Physics, v. 152, n. 23, JUN 21 2020. (16/23891-6, 13/08293-7)

DAMASCENO, D. A.; RAJAPAKSE, R. K. N. D.; MESQUITA, E.; PAVANELLO, R.. Atomistic simulation of tensile strength properties of graphene with complex vacancy and topological defects. ACTA MECHANICA, v. 231, n. 8, JUN 2020. (13/08293-7)

PORTO, CAIO M.; SANTANA, LUCAS C.; MORGON, NELSON H.. W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 7, JUN 23 2020. (19/12294-5, 13/08293-7)

GAVAZZONI, CRISTINA; SKAF, MUNIR S.. Adsorption of CO(2)and CH(4)in MIL-47 investigated by the 3D-RISM molecular theory of solvation. Physical Chemistry Chemical Physics, v. 22, n. 23, p. 13240-13247, JUN 21 2020. (17/18512-9, 13/08293-7)

ORENHA, RENATO PEREIRA; GUERRA SILVA, GRAZIELE CAPPATO; DE LIMA BATISTA, ANA PAULA; SAMPAIO DE OLIVEIRA FILHO, ANTONIO GUSTAVO; MORGON, NELSON HENRIQUE; DA SILVA, VANESSA BORGES; PEREIRA FURTADO, SAULO SAMUEL; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Tracking the role oftrans-ligands in ruthenium-NO bond lability: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 27, p. 11448-11456, JUL 21 2020. (11/07623-8, 17/24856-2, 19/00543-0, 15/11714-0, 13/08293-7, 17/18238-4)

DOS SANTOS PEREIRA, ANNA KARLA; MANZANO, CARLOS MARROTE; NAKAHATA, DOUGLAS HIDEKI; TENORIO CLAVIJO, JUAN CARLOS; PEREIRA, DOUGLAS HENRIQUE; LUSTRI, WILTON ROGERIO; CORBI, PEDRO PAULO. Synthesis, crystal structures, DFT studies, antibacterial assays and interaction assessments with biomolecules of new platinum(ii) complexes with adamantane derivatives. NEW JOURNAL OF CHEMISTRY, v. 44, n. 27, p. 11546-11556, JUL 21 2020. (13/08293-7, 17/11485-6, 15/20882-3, 18/12590-0, 17/25995-6, 18/12062-4)

PRATES, ERICA TEIXEIRA; CROWLEY, MICHAEL F.; SKAF, MUNIR S.; BECKHAM, GREGG T.. Catalytic Mechanism of Aryl-Ether Bond Cleavage in Lignin by LigF and LigG. Journal of Physical Chemistry B, v. 123, n. 48, p. 10142-10151, DEC 5 2019. (13/08293-7, 16/04775-5)

FELIX, LEVI C.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Mechanical and energy-absorption properties of schwarzites. Carbon, v. 157, p. 670-680, FEB 2020. (13/08293-7, 18/11352-9)

BAZZO, BARBARA REGINA; DE CARVALHO, LUCAS MIGUEL; CARAZZOLLE, MARCELO FALSARELLA; GUIMARAES PEREIRA, GONCALO AMARANTE; COLOMBO, CARLOS AUGUSTO. Development of novel EST-SSR markers in the macauba palm (Acrocomia aculeata) using transcriptome sequencing and cross-species transferability in Arecaceae species. BMC PLANT BIOLOGY, v. 18, NOV 12 2018. (14/07265-2, 13/08293-7)

OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; WOELLNER, CRISTIANO FRANCISCO; GALVAO, DOUGLAS SOARES. On the mechanical properties of novamene: A fully atomistic molecular dynamics and DFT investigation. Carbon, v. 139, p. 782-788, NOV 2018. (14/24547-1, 16/18499-0, 13/08293-7)

ZINK, S.; MOURA, F. A.; ALVES DA SILVA AUTRETO, P.; GALVAO, D. S.; MIZAIKOFF, B.. Virtually imprinted polymers (VIPs): understanding molecularly templated materials via molecular dynamics simulations. Physical Chemistry Chemical Physics, v. 20, n. 19, p. 13145-13152, MAY 21 2018. (13/08293-7)

DEVI, M. MANOLATA; DOLAI, N.; SREEHALA, S.; JAQUES, Y. M.; MISHRA, R. S. KUMAR; GALVAO, DOUGLAS S.; TIWARY, C. S.; SHARMA, SUDHANSHU; BISWAS, KRISHANU. Morphology controlled graphene-alloy nanoparticle hybrids with tunable carbon monoxide conversion to carbon dioxide. NANOSCALE, v. 10, n. 18, p. 8840-8850, MAY 14 2018. (13/08293-7, 16/12341-5)

KABBANI, MOHAMAD A.; KOCHAT, VIDYA; BHOWMICK, SANJIT; SOTO, MATIAS; SOM, ANIRBAN; KRISHNADAS, K. R.; WOELLNER, CRISTIANO F.; JAQUES, YGOR M.; BARRERA, ENRIQUE V.; ASIF, SYED; et al. Consolidation of functionalized graphene at ambient temperature via mechano-chemistry. Carbon, v. 134, p. 491-499, AUG 2018. (13/08293-7, 16/12341-5, 16/12340-9)

FRANCO PINHEIRO MOREIRA, PEDRO AUGUSTO; DE AGUIAR VEIGA, ROBERTO GOMES; RIBEIRO, INGRID DE ALMEIDA; FREITAS, RODRIGO; HELFFERICH, JULIAN; DE KONING, MAURICE. Anomalous diffusion of water molecules at grain boundaries in ice I-h. Physical Chemistry Chemical Physics, v. 20, n. 20, p. 13944-13951, MAY 28 2018. (13/08293-7, 16/23891-6, 10/13902-4, 14/10294-4)

COSTA, GUSTAVO J.; BORIN, ANTONIO C.; CUSTODIO, ROGERIO; VIDAL, LUCIANO N.. Fully Anharmonic Vibrational Resonance Raman Spectrum of Diatomic Systems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 14, n. 2, p. 843-855, FEB 2018. (13/08293-7, 17/11485-6)

PRATES, ERICA T.; GUAN, XIAOYANG; LI, YAOHAO; WANG, XINFENG; CHAFFEY, PATRICK K.; SKAF, MUNIR S.; CROWLEY, MICHAEL F.; TAN, ZHONGPING; BECKHAM, GREGG T.. The impact of O-glycan chemistry on the stability of intrinsically disordered proteins. CHEMICAL SCIENCE, v. 9, n. 15, p. 3710-3715, APR 21 2018. (16/04775-5, 13/08293-7)

COIMBRA, TIAGO A.; FACCIPIERI, JORGE H.; SPEGLICH, JOAO H.; GELIUS, LEIV-J.; TYGEL, MARTIN. Enhancement of diffractions in prestack domain by means of a finite-offset double-square-root traveltime. GEOPHYSICS, v. 84, n. 1, p. V81-V96, JAN-FEB 2019. (13/08293-7)

LEAL, REGIS CASIMIRO; CUSTODIO, ROGERIO. G3(MP2)//B3-SBK: A revision of a composite theory for calculations of thermochemical properties including some non-transition elements beyond the fourth period. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1149, p. 1-7, FEB 1 2019. (13/08293-7, 17/11485-6)

LEITE, RODOLFO PAULA; DE KONING, MAURICE. Nonequilibrium free-energy calculations of fluids using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 159, p. 316-326, MAR 2019. (13/08293-7, 16/23891-6)

DE SOUSA, J. M.; BOTARI, T.; PERIM, E.; BIZAO, R. A.; GALVAO, DOUGLAS S.. Mechanical and structural properties of graphene-like carbon nitride sheets. RSC ADVANCES, v. 6, n. 80, 2016. (13/08293-7)

LESCANO, CAROLINE HONAISER; DE OLIVEIRA, IVAN PIRES; ZAMINELLI, TIAGO; BALDIVIA, DEBORA DA SILVA; DA SILVA, LUAN RAMOS; NAPOLITANO, MAURO; MENDES SILVERIO, CAMILA BITENCOURT; LINCOPAN, NILTON; SANJINEZ-ARGANDONA, ELIANA JANET. Campomanesia adamantium Peel Extract in Antidiarrheal Activity: The Ability of Inhibition of Heat-Stable Enterotoxin by Polyphenols. PLoS One, v. 11, n. 10, OCT 20 2016. (13/08293-7, 13/05475-7, 10/16947-9)

SONODA, MILTON T.; DOLORES ELOLA, M.; SKAF, MUNIR S.. Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 28, n. 41, SI, OCT 19 2016. (13/08293-7)

GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, A.. Estimating carrier relaxation times in the Ba8Ga16Ge30 clathrate in the extrinsic regime. Physical Chemistry Chemical Physics, v. 19, n. 4, p. 3010-3018, 2017. (13/08293-7, 13/14065-7)

GAUTAM, CHANDKIRAM; TIWARY, CHANDRA SEKHAR; LOSE, SUJIN; BRUNETTO, GUSTAVO; OZDEN, SEHMUS; VINOD, SOUMYA; RAGHAVAN, PRASANTH; BIRADAR, SANTOSHKUMAR; GALVAO, DOUGLAS SOARES; AJAYAN, PULICKEL M.. Synthesis of Low-Density, Carbon-Doped, Porous Hexagonal Boron Nitride Solids. ACS NANO, v. 9, n. 12, p. 12088-12095, DEC 2015. (13/08293-7)

PERIM, E.; FONSECA, A. F.; PUGNO, N. M.; GALVAO, D. S.. Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale. EPL, v. 105, n. 5, MAR 2014. (13/08293-7, 12/10106-8)

MEINHARDT, LYNDEL W.; LACERDA COSTA, GUSTAVO GILSON; THOMAZELLA, DANIELA P. T.; TEIXEIRA, PAULO JOSE P. L.; CARAZZOLLE, MARCELO FALSARELLA; SCHUSTER, STEPHAN C.; CARLSON, JOHN E.; GUILTINAN, MARK J.; MIECZKOWSKI, PIOTR; FARMER, ANDREW; et al. Genome and secretome analysis of the hemibiotrophic fungal pathogen, Moniliophthoraroreri, which causes frosty pod rot disease of cacao: mechanisms of the biotrophic and necrotrophic phases. BMC Genomics, v. 15, FEB 27 2014. (13/08293-7)

GARCEZ, K. M. S.; ANTONELLI, A.. Pressure-induced transformations in amorphous silicon: A computational study. Journal of Applied Physics, v. 115, n. 6, FEB 14 2014. (13/08293-7)

OZDEN, SEHMUS; BRUNETTO, GUSTAVO; KARTHISELVA, N. S.; GALVAO, DOUGLAS S.; ROY, AJIT; BAKSHI, SRINIVASA R.; TIWARY, CHANDRA S.; AJAYAN, PULICKEL M.. Controlled 3D Carbon Nanotube Structures by Plasma Welding. ADVANCED MATERIALS INTERFACES, v. 3, n. 13, JUL 8 2016. (13/08293-7)

COIMBRA, TIAGO A.; FACCIPIERI, JORGE H.; RUEDA, DANY S.; TYGEL, MARTIN. Common-reflection-point time migration. STUDIA GEOPHYSICA ET GEODAETICA, v. 60, n. 3, p. 500-530, JUL 2016. (13/08293-7)

GELIUS, LEIV-J.; TYGEL, MARTIN. Migration-velocity building in time and depth from 3D (2D) Common-Reflection-Surface (CRS) stacking - theoretical framework. STUDIA GEOPHYSICA ET GEODAETICA, v. 59, n. 2, p. 253-282, APR 2015. (13/08293-7)

SILVEIRA, RODRIGO L.; STOYANOV, STANISLAV R.; GUSAROV, SERGEY; SKAF, MUNIR S.; KOVALENKO, ANDRIY. Plant Biomass Recalcitrance: Effect of Hemicellulose Composition on Nanoscale Forces that Control Cell Wall Strength. Journal of the American Chemical Society, v. 135, n. 51, p. 19048-19051, DEC 25 2013. (13/08293-7)

TIM, CARLA ROBERTA; BOSSINI, PAULO SERGIO; KIDO, HUELITON WILIAN; MALAVAZI, IRAN; KRESS, MARCIA REGINA VON ZESKA; CARAZZOLLE, MARCELO FALSARELLA; RENNO, ANA CLAUDIA; PARIZOTTO, NIVALDO ANTONIO. Low-level laser therapy induces an upregulation of collagen gene expression during the initial process of bone healing: a microarray analysis. Journal of Biomedical Optics, v. 21, n. 8, AUG 2016. (13/08293-7, 10/15335-0)

BOTARI, T.; PERIM, E.; AUTRETO, P. A. S.; VAN DUIN, A. C. T.; PAUPITZ, R.; GALVAO, D. S.. Mechanical properties and fracture dynamics of silicene membranes. Physical Chemistry Chemical Physics, v. 16, n. 36, p. 19417-19423, 2014. (13/08293-7, 13/09536-0)

SOUZA, PAULO C. T.; TEXTOR, LARISSA C.; MELO, DENISE C.; NASCIMENTO, ALESSANDRO S.; SKAF, MUNIR S.; POLIKARPOV, IGOR. An alternative conformation of ER beta bound to estradiol reveals H12 in a stable antagonist position. SCIENTIFIC REPORTS, v. 7, JUN 14 2017. (13/08293-7, 14/22007-0, 12/24750-6)

WOELLNER, CRISTIANO F.; FREIRE, JOSE A.. Impact of the intermixed phase and the channel network on the carrier mobility of nanostructured solar cells. Journal of Chemical Physics, v. 144, n. 8, FEB 28 2016. (13/08293-7, 14/24547-1)

PEREIRA, CAROLINE S.; SILVEIRA, RODRIGO L.; DUPREE, PAUL; SKAF, MUNIR S.. Effects of Xylan Side-Chain Substitutions on Xylan-Cellulose Interactions and Implications for Thermal Pretreatment of Cellulosic Biomass. Biomacromolecules, v. 18, n. 4, p. 1311-1321, APR 2017. (13/08293-7, 14/10448-1, 15/25031-1)

TIM, CARLA ROBERTA; BOSSINI, PAULO SERGIO; KIDO, HUELITON WILIAN; MALAVAZI, IRAN; VON ZESKA KRESS, MARCIA REGINA; CARAZZOLLE, MARCELO FALSARELLA; PARIZOTTO, NIVALDO ANTONIO; RENNO, ANA CLAUDIA. Effects of low level laser therapy on inflammatory and angiogenic gene expression during the process of bone healing: A microarray analysis. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY B-BIOLOGY, v. 154, p. 8-15, JAN 2016. (13/08293-7, 10/15335-0)

DE KONING, MAURICE; FAZZIO, ADALBERTO; ROQUE DA SILVA, ANTONIO JOSE; ANTONELLI, ALEX. On the nature of the solvated electron in ice I-h. Physical Chemistry Chemical Physics, v. 18, n. 6, p. 4652-4658, FEB 14 2016. (13/08293-7)

LANDINEZ BORDA, EDGAR JOSUE; CAI, WEI; DE KONING, MAURICE. Ideal Shear Strength of a Quantum Crystal. Physical Review Letters, v. 112, n. 15, APR 17 2014. (13/08293-7)

SOUZA, P. C. T.; PUHL, A. C.; MARTINEZ, L.; APARICIO, R.; NASCIMENTO, A. S.; FIGUEIRA, A. C. M.; NGUYEN, P.; WEBB, P.; SKAF, M. S.; POLIKARPOV, I.. Identification of a New Hormone-Binding Site on the Surface of Thyroid Hormone Receptor. MOLECULAR ENDOCRINOLOGY, v. 28, n. 4, p. 534-545, APR 2014. (13/08293-7, 10/17048-8)

SILVA, CLEUTON DE SOUZA; PEREIRA, DOUGLAS HENRIQUE; CUSTODIO, ROGERIO. G4CEP: A G4 theory modification by including pseudopotential for molecules containing first-, second- and third-row representative elements. Journal of Chemical Physics, v. 144, n. 20, MAY 28 2016. (13/08293-7)

MACHADO, LEONARDO D.; OZDEN, SEHMUS; TIWARY, CHANDRASEKHAR; AUTRETO, PEDRO A. S.; VAJTAI, ROBERT; BARRERA, ENRIQUE V.; GALVAO, DOUGLAS S.; AJAYAN, PULICKEL M.. The structural and dynamical aspects of boron nitride nanotubes under high velocity impacts. Physical Chemistry Chemical Physics, v. 18, n. 22, p. 14776-14781, JUN 14 2016. (13/08293-7)

LEPIKSON-NETO, JORGE; NASCIMENTO, LEANDRO C.; SALAZAR, MARCELA M.; CAMARGO, EDUARDO L. O.; CAIRO, JOAO P. F.; TEIXEIRA, PAULO J.; MARQUES, WESLEY L.; SQUINA, FABIO M.; MIECZKOWSKI, PIOTR; DECKMANN, ANA C.; et al. Flavonoid supplementation affects the expression of genes involved in cell wall formation and lignification metabolism and increases sugar content and saccharification in the fast-growing eucalyptus hybrid E-urophylla x E-grandis. BMC PLANT BIOLOGY, v. 14, NOV 19 2014. (13/08293-7, 12/22652-7)

COSTA, FILIPE DE O.; OIKAWA, MARINA A.; DIAS, ZANONI; GOLDENSTEIN, SIOME; ROCHA, ANDERSON DE REZENDE. Image Phylogeny Forests Reconstruction. IEEE Transactions on Information Forensics and Security, v. 9, n. 10, p. 1533-1546, OCT 2014. (13/08293-7, 10/05647-4)

SILVA, MARCOS V. D.; CUSTODIO, ROGERIO; MIRANDA REIS, MIRIA HESPANHOL. Determination of Enthalpies of Formation of Fatty Acids and Esters by Density Functional Theory Calculations with an Empirical Correction. Industrial & Engineering Chemistry Research, v. 54, n. 39, p. 9545-9549, OCT 7 2015. (13/08293-7)

CARAZZOLLE, MARCELO FALSARELLA; DE CARVALHO, LUCAS MIGUEL; SLEPICKA, HUGO HENRIQUE; VIDAL, RAMON OLIVEIRA; GUIMARAES PEREIRA, GONCALO AMARANTE; KOBARG, JOERG; MEIRELLES, GABRIELA VAZ. IIS - Integrated Interactome System: A Web-Based Platform for the Annotation, Analysis and Visualization of Protein-Metabolite-Gene-Drug Interactions by Integrating a Variety of Data Sources and Tools. PLoS One, v. 9, n. 6, JUN 20 2014. (13/08293-7)

MACHADO, LEONARDO D.; BIZAO, RAFAEL A.; PUGNO, NICOLA M.; GALVAO, DOUGLAS S.. Controlling Movement at Nanoscale: Curvature Driven Mechanotaxis. SMALL, v. 17, n. 35, JUL 2021. (19/07157-9, 16/18499-0, 13/08293-7)

BRITO, KLAIRTON L.; OLIVEIRA, ANDRE R.; ALEXANDRINO, ALEXSANDRO O.; DIAS, ULISSES; DIAS, ZANONI. An improved approximation algorithm for the reversal and transposition distance considering gene order and intergenic sizes. Algorithms for Molecular Biology, v. 16, n. 1, DEC 29 2021. (19/27331-3, 15/11937-9, 17/12646-3, 13/08293-7)

ALEXANDRINO, ALEXSANDRO OLIVEIRA; OLIVEIRA, ANDRE RODRIGUES; DIAS, ULISSES; DIAS, ZANONI. Incorporating intergenic regions into reversal and transposition distances with indels. JOURNAL OF BIOINFORMATICS AND COMPUTATIONAL BIOLOGY, v. 19, n. 6, SI, DEC 2021. (19/27331-3, 17/12646-3, 13/08293-7, 15/11937-9)

PEREIRA, RODRIGO L.; LOPES, HEITOR N.; PAVANELLO, RENATO. p Topology optimization of acoustic systems with a multiconstrained BESO approach. FINITE ELEMENTS IN ANALYSIS AND DESIGN, v. 201, APR 1 2022. (13/08293-7, 19/05393-7)

FELIX, LEVI C.; TROMER, RAPHAEL M.; WOELLNER, CRISTIANO F.; TIWARY, CHANDRA S.; GALVAO, DOUGLAS S.. Mechanical response of pentadiamond: A DFT and molecular dynamics study. PHYSICA B-CONDENSED MATTER, v. 629, MAR 15 2022. (13/08293-7)

DUTRA, FELIPE RIBEIRO; SILVA, CLEUTON DE SOUZA; CUSTODIO, ROGERIO. On the Accuracy of the Direct Method to Calculate pK(a) from Electronic Structure Calculations. Journal of Physical Chemistry A, v. 125, n. 1, p. 65-73, JAN 14 2021. (13/08293-7, 17/11485-6)

SONORA, MARTIN; MARTINEZ, LEANDRO; PANTANO, SERGIO; MACHADO, MATIAS R.. Wrapping Up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 1, p. 408-422, JAN 25 2021. (10/16947-9, 13/08293-7, 18/14274-9, 18/24293-0)

RIBEIRO, INGRID DE ALMEIDA; DE KONING, MAURICE. Grain-Boundary Sliding in Ice I-h: Tribology and Rheology at the Nanoscale. Journal of Physical Chemistry C, v. 125, n. 1, p. 627-634, JAN 14 2021. (13/08293-7, 16/23891-6)

PARIDA, SANTANU; SAHOO, MADHUSMITA; ABHARANA, N.; TROMER, RAPHAEL M.; GALVAO, DOUGLAS S.; DHARA, SANDIP. Effect of Oxygen and Aluminum Incorporation on the Local Structure of GaN Nanowires: Insight from Extended X-ray Absorption Fine Structure Analysis. Journal of Physical Chemistry C, v. 125, n. 5, p. 3225-3234, FEB 11 2021. (13/08293-7)

GIOVANI, PRISCILA A.; MARTINS, LUCIANE; SALMON, CRISTIANE R.; MOFATTO, LUCIANA S.; LEME, ADRIANA F. P.; PUPPIN-RONTANI, REGINA M.; KOLLI, TAMARA N.; FOSTER, BRIAN L.; NOCITI, JR., FRANCISCO H.; KANTOVITZ, KAMILA R.. Comparative proteomic analysis of dental cementum from deciduous and permanent teeth. JOURNAL OF PERIODONTAL RESEARCH, v. 56, n. 1, NOV 2020. (16/02942-1, 13/08293-7, 16/13786-0, 19/13242-9)

LI, CHENXI; ZHANG, XIANG; OLIVEIRA, ELIEZER F.; PUTHIRATH, ANAND B.; NEUPANE, MAHESH R.; WEIL, JAMES D.; BIRDWELL, A. GLEN; IVANOV, TONY G.; KONG, SEOYUN; GRAY, TIA; et al. Systematic comparison of various oxidation treatments on diamond surface. Carbon, v. 182, p. 725-734, SEP 2021. (19/07157-9, 13/08293-7)

ZUCATTI, VICTOR; LUI, HUGO F. S.; PITZ, DIOGO B.; WOLF, WILLIAM R.. Assessment of reduced-order modeling strategies for convective heat transfer. NUMERICAL HEAT TRANSFER PART A-APPLICATIONS, v. 77, n. 7, p. 702-729, APR 2 2020. (18/11410-9, 13/07375-0, 13/08293-7, 19/18809-7)

GUIMARAES, ANTONIO; LACALLE, LUIS; RODAMILANS, CHARLES B.; BORIN, EDSON. High-performance IO for seismic processing on the cloud. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, v. 33, n. 18, SI, SEP 25 2021. (13/08293-7, 19/12783-6)

DUARI, SURAJIT; BISWAS, SUBRATA; ROY, ARNAB; MAITY, SRABANI; MISHRA, ABHISHEK KUMAR; SOUZA, AGUINALDO R.; ELSHARIF, ASMA M.; MORGON, NELSON H.; BISWAS, SRIJIT. egioselective N-Functionalization of Tautomerizable Heterocycles through Methyl Trifluoromethanesulfonate-Catalyzed Substitution of Alcohols and Alkyl Group Migration. ADVANCED SYNTHESIS & CATALYSIS, v. 364, n. 4, p. 865-872, FEB 15 2022. (19/12294-5, 13/08293-7)

GUIMARAES, ANTONIO; LACALLE, LUIS; RODAMILANS, CHARLES B.; BORIN, EDSON. High-performance IO for seismic processing on the cloud. CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE, FEB 2021. (13/08293-7, 19/12783-6)

REGINO, ANDRE GOMES; DOS REIS, JULIO CESAR; BONACIN, RODRIGO; MORSHED, AHSAN; SELLIS, TIMOS; CORCHO, OSCAR. Link maintenance for integrity in linked open data evolution: Literature survey and open challenges. SEMANTIC WEB, v. 12, n. 3, p. 517-541, 2021. (13/08293-7, 18/08082-0, 18/14199-7, 17/02325-5)

NASCIMENTO, LEANDRO COSTA; YANAGUI, KARINA; JOSE, JULIANA; CAMARGO, EDUARDO L. O.; GRASSI, MARIA CAROLINA B.; CUNHA, CAMILA P.; BRESSIANI, JOSE PRIME ANTONIO; CARVALHO, GUILHERME M. A.; CARVALHO, CARLOS ROBERTO; PRADO, PAULA F.; et al. Unraveling the complex genome of Saccharum spontaneum using Polyploid Gene Assembler. DNA Research, v. 26, n. 3, p. 205-216, JUN 2019. (13/08293-7, 14/09638-0, 12/05890-1)

CAMARGO, ANTONIO P.; NAKAHARA, THIAGO S.; FIRMINO, LUIZ E. R.; NETTO, PAULO H. M.; DO NASCIMENTO, JOAO B. P.; DONNARD, ELISA R.; GALANTE, PEDRO A. F.; CARAZZOLLE, MARCELO F.; MALNIC, BETTINA; PAPES, FABIO. Uncovering the mouse olfactory long non-coding transcriptome with a novel machine-learning model. DNA Research, v. 26, n. 4, p. 365-378, AUG 2019. (11/22611-6, 16/24471-0, 18/11860-4, 16/05379-6, 13/08293-7, 15/50371-0)

OLIVEIRA, ANDRE R.; JEAN, GERALDINE; FERTIN, GUILLAUME; DIAS, ULISSES; DIAS, ZANONI. Super short operations on both gene order and intergenic sizes. Algorithms for Molecular Biology, v. 14, n. 1, NOV 5 2019. (17/12646-3, 17/16246-0, 13/08293-7, 15/11937-9)

OLIVEIRA, ANDRE RODRIGUES; BRITO, KLAIRTON LIMA; DIAS, ULISSES; DIAS, ZANONI. On the Complexity of Sorting by Reversals and Transpositions Problems. JOURNAL OF COMPUTATIONAL BIOLOGY, v. 26, n. 11, p. 1223-1229, NOV 1 2019. (13/08293-7, 17/16246-0, 15/11937-9, 17/12646-3)

GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; CHAVES, ANDERSON S.; MELENDEZ, JUAN J.. Ultralow and anisotropic thermal conductivity in semiconductor As2Se3. Physical Chemistry Chemical Physics, v. 20, n. 3, p. 1809-1816, JAN 21 2018. (13/08293-7, 15/26434-2, 13/14065-7)

SALAMANCA, JUAN; AMARAL, JOSE NELSON; ARAUJO, GUIDO. Using Hardware-Transactional-Memory Support to Implement Thread-Level Speculation. IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS, v. 29, n. 2, p. 466-480, FEB 2018. (13/08293-7, 15/12077-3)

SILVA, CLEUTON DE SOUZA; CUSTODIO, ROGERIO. Empirical corrections in the G3X and G3X(CCSD) theories combined with a compact effective pseudopotential. THEORETICAL CHEMISTRY ACCOUNTS, v. 137, n. 2, JAN 25 2018. (13/08293-7, 17/11485-6)

FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Self-tearing and self-peeling of folded graphene nanoribbons. Carbon, v. 143, p. 230-239, MAR 2019. (13/08293-7, 18/02992-4)

SOLIS, DANIEL A.; BORGES, DAIANE D.; WOELLNER, CRISTIANO F.; GALVAO, DOUGLAS S.. Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures. ACS APPLIED MATERIALS & INTERFACES, v. 11, n. 3, p. 2670-2676, JAN 23 2019. (13/08293-7, 14/24547-1, 15/14703-9)

OLIVEIRA, ELIEZER F.; MACHADO, LEONARDO D.; BAUGHMAN, RAY H.; GALVAO, DOUGLAS S.. Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties. COMPUTATIONAL MATERIALS SCIENCE, v. 182, SEP 2020. (13/08293-7, 16/18499-0, 19/07157-9)

SANTOS-FLOREZ, PEDRO ANTONIO; RUESTES, CARLOS J.; DE KONING, MAURICE. Atomistic Simulation of Nanoindentation of Ice I-h. Journal of Physical Chemistry C, v. 124, n. 17, p. 9329-9336, APR 30 2020. (16/23891-6, 13/08293-7)

OLIVEIRA, ELIEZER F.; MACHADO, LEONARDO D.; BAUGHMAN, RAY H.; GALVAO, DOUGLAS S.. Zeolite-templated Carbon Network: A Beta Zeolite Case Study. MRS ADVANCES, v. 5, n. 14-15, SI, p. 751-756, 2020. (13/08293-7, 16/18499-0, 19/07157-9)

JAQUES, Y. M.; MANIMUNDA, P.; NAKANISHI, Y.; SUSARLA, S.; WOELLNER, C. F.; BHOWMICK, S.; ASIF, S. A. S.; GALVAO, D. S.; TIWARY, C. S.; AJAYAN, P. M.. Differences in the Mechanical Properties of Monolayer and Multilayer WSe2/MoSe2. MRS ADVANCES, v. 3, n. 6-7, p. 373-378, 2018. (16/12340-9, 16/12341-5, 13/08293-7)

WOELLNER, CRISTIANO F.; BOTARI, TIAGO; PERIM, ERIC; GALVAO, DOUGLAS S.. Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation. MRS ADVANCES, v. 3, n. 8-9, p. 448-453, 2018. (14/24547-1, 13/08293-7)

DE SOUSA, J. M.; AGUIAR, A. L.; GIRAO, E. C.; FONSECA, ALEXANDRE F.; SOUSA FILHO, A. G.; GALVAO, DOUGLAS S.. Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation. MRS ADVANCES, v. 3, n. 1-2, p. 67-72, 2018. (13/08293-7, 16/00023-9)

BORGES, DAIANE DAMASCENO; WOELLNER, CRISTIANO F.; AUTRETO, PEDRO A. S.; GALVAO, DOUGLAS S.. Water/Alcohol Separation in Graphene Oxide Membranes: Insights from Molecular Dynamics and Monte Carlo Simulations. MRS ADVANCES, v. 3, n. 1-2, p. 109-114, 2018. (13/08293-7, 16/12340-9, 15/14703-9)

BORGES, DAIANE DAMASCENO; GALVAO, DOUGLAS S.. Schwarzites for Natural Gas Storage: A Grand - Canonical Monte Carlo Study. MRS ADVANCES, v. 3, n. 1-2, p. 115-120, 2018. (13/08293-7, 15/14703-9)

KOHLER, MATEUS H.; GAVAZZONI, CRISTINA. Water Freezing in MoS2 Nanotubes. Journal of Physical Chemistry C, v. 123, n. 22, p. 13968-13975, JUN 6 2019. (17/18512-9, 13/08293-7)

LINTZMAYER, CARLA NEGRI; FERTIN, GUILLAUME; DIAS, ZANONI. Sorting permutations and binary strings by length-weighted rearrangements. THEORETICAL COMPUTER SCIENCE, v. 715, p. 35-59, MAR 8 2018. (14/20738-7, 14/19401-8, 13/01172-0, 15/11937-9, 13/08293-7)

SILVEIRA, RODRIGO L.; SKAF, MUNIR S.. Concerted motions and large-scale structural fluctuations of Trichoderma reesei Cel7A cellobiohydrolase. Physical Chemistry Chemical Physics, v. 20, n. 11, p. 7498-7507, MAR 21 2018. (13/08293-7, 14/10448-1)

SILVA, CLEUTON DE SOUZA; CUSTODIO, ROGERIO. Assessment of pK(a) Determination for Monocarboxylic Acids with an Accurate Theoretical Composite Method: G4CEP. Journal of Physical Chemistry A, v. 123, n. 38, p. 8314-8320, SEP 26 2019. (13/08293-7, 17/11485-6)

JAQUES, YGOR MORAIS; GALVAO, DOUGLAS SOARES. Spreading patterns of high velocity nanodroplets impacting on suspended graphene. JOURNAL OF MOLECULAR LIQUIDS, v. 292, OCT 15 2019. (13/24500-2, 13/08293-7)

CAMPOS DE OLIVEIRA, FABIOLA MARTINS; BONIN, EDSON. Partitioning Convolutional Neural Networks to Maximize the Inference Rate on Constrained IoT Devices. FUTURE INTERNET, v. 11, n. 10, OCT 2019. (13/08293-7)

OLIVEIRA, ANDRE R.; FERTIN, GUILLAUME; DIAS, ULISSES; DIAS, ZANONI. Sorting signed circular permutations by super short operations. Algorithms for Molecular Biology, v. 13, JUL 26 2018. (13/08293-7, 15/11937-9)

MELENDEZ, JUAN J.; GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX. Quasiparticle bands and optical properties of SnSe from an ab initio approach. COMPUTATIONAL MATERIALS SCIENCE, v. 152, p. 107-112, SEP 2018. (13/08293-7, 13/14065-7)

LEITE, RODOLFO PAULA; SANTOS-FLOREZ, PEDRO ANTONIO; DE KONING, MAURICE. Uhlenbeck-Ford model: Phase diagram and corresponding-states analysis. Physical Review E, v. 96, n. 3, SEP 11 2017. (13/08293-7)

DE OLIVEIRA, IVAN PIRES; JARA, GABRIEL ERNESTO; MARTINEZ, LEANDRO. Molecular mechanism of activation of Burkholderia cepacia lipase at aqueous-organic interfaces. Physical Chemistry Chemical Physics, v. 19, n. 46, p. 31499-31507, DEC 14 2017. (13/08293-7, 13/05475-7, 13/22360-9, 10/16947-9)

MALLINSON, SAM J. B.; MACHOVINA, MELODIE M.; SILVEIRA, RODRIGO L.; GARCIA-BORRAS, MARC; GALLUP, NATHAN; JOHNSON, CHRISTOPHER W.; ALLEN, MARK D.; SKAF, MUNIR S.; CROWLEY, MICHAEL F.; NEIDLE, ELLEN L.; et al. A promiscuous cytochrome P450 aromatic O-demethylase for lignin bioconversion. NATURE COMMUNICATIONS, v. 9, JUN 27 2018. (13/08293-7, 14/10448-1, 16/22956-7)

YADAV, THAKUR PRASAD; WOELLNER, CRISTIANO F.; SINHA, SHYAM K.; SHARIFI, TIVA; APTE, AMEY; MUKHOPADHYAY, NILAY KRISHNA; SRIVASTAVA, ONKAR NATH; VAJTAI, ROBERT; GALVAO, DOUGLAS S.; TIWARY, CHANDRA SEKHAR; et al. Liquid Exfoliation of Icosahedral Quasicrystals. ADVANCED FUNCTIONAL MATERIALS, v. 28, n. 26, JUN 27 2018. (13/08293-7, 14/24547-1)

TOMMASINI, RODRIGO BATISTA; CARVALHO, LEONARDO DE OLIVEIRA; PAVANELLO, RENATO. A dynamic model to evaluate the influence of the laying or retrieval speed on the installation and recovery of subsea equipment. APPLIED OCEAN RESEARCH, v. 77, p. 34-44, AUG 2018. (13/08293-7)

GALE, ELLA; WIRAWAN, REMIGIUS H.; SILVEIRA, RODRIGO L.; PEREIRA, CAROLINE S.; JOHNS, MARCUS A.; SKAF, MUNIR S.; SCOTT, JANET L.. Directed Discovery of Greener Cosolvents: New Cosolvents for Use in Ionic Liquid Based Organic Electrolyte Solutions for Cellulose Dissolution. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, v. 4, n. 11, p. 6200-6207, NOV 2016. (13/08293-7, 14/10448-1, 15/25031-1)

CHAKRAVARTY, DIBYENDU; TIWARY, CHANDRA SEKHAR; WOELLNER, CRISTANO F.; RADHAKRISHNAN, SRUTHI; VINOD, SOUMYA; OZDEN, SEHMUS; DA SILVA AUTRETO, PEDRO ALVES; BHOWMICK, SANJIT; ASIF, SYED; MANI, SENDURAI A.; et al. 3D Porous Graphene by Low-Temperature Plasma Welding for Bone Implants. Advanced Materials, v. 28, n. 40, p. 8959-8967, OCT 26 2016. (14/24547-1, 13/08293-7)

OLIVEIRA, IVAN P.; MARTINEZ, LEANDRO. Molecular basis for competitive solvation of the Burkholderia cepacia lipase by sorbitol and urea. Physical Chemistry Chemical Physics, v. 18, n. 31, p. 21797-21808, AUG 31 2016. (10/16947-9, 13/08293-7, 13/05475-7)

DE MACEDO BARTOLETI, LUIZ FILIPE; PERES, ELEN ARROYO; SOBRAL-SOUZA, THADEU; MASCARENHAS FONTES, FERNANDA VON HERTWIG; DA SILVA, MARCIO JOSE; SOLFERINI, VERA NISAKA. Phylogeography of the dry vegetation endemic species Nephila sexpunctata (Araneae: Araneidae) suggests recent expansion of the Neotropical Dry Diagonal. Journal of Biogeography, v. 44, n. 9, p. 2007-2020, SEP 2017. (13/08293-7, 12/02526-7)

MANIMUNDA, P.; NAKANISHI, Y.; JAQUES, Y. M.; SUSARLA, S.; WOELLNER, C. F.; BHOWMICK, S.; ASIF, S. A. S.; GALVAO, D. S.; TIWARY, C. S.; AJAYAN, P. M.. Nanoscale deformation and friction characteristics of atomically thin WSe2 and heterostructure using nanoscratch and Raman spectroscopy. 2D MATERIALS, v. 4, n. 4, DEC 2017. (13/08293-7, 16/12341-5, 16/12340-9)

OLIVEIRA, ANDRE RODRIGUES; DIAS, ULISSES; DIAS, ZANONI. On the Sorting by Reversals and Transpositions Problem. JOURNAL OF UNIVERSAL COMPUTER SCIENCE, v. 23, n. 9, p. 868-906, 2017. (13/08293-7, 15/11937-9, 14/19401-8)

MARTINEZ, LEANDRO; SHIMIZU, SEISHI. Molecular Interpretation of Preferential Interactions in Protein Solvation: A Solvent-Shell Perspective by Means of Minimum-Distance Distribution Functions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 12, p. 6358-6372, DEC 2017. (13/08293-7, 13/05475-7, 10/16947-9)

OLIVEIRA, ELIEZER FERNANDO; DA SILVA AUTRETO, PEDRO ALVES; GALVO, DOUGLAS SOARES. On hardening silver nanocubes by high-velocity impacts: a fully atomistic molecular dynamics investigation. Journal of Materials Science, v. 53, n. 10, p. 7486-7492, MAY 2018. (13/08293-7, 16/18499-0)

SHADMI, NITZAN; KREMEN, ANNA; FRENKEL, YIFTACH; LAPIN, ZACHARY J.; MACHADO, LEONARDO D.; LEGOAS, SERGIO B.; BITTON, ORA; RECHAV, KATYA; POPOVITZ-BIRO, RONIT; GALVAO, DOUGLAS S.; et al. Defect-Free Carbon Nanotube Coils. Nano Letters, v. 16, n. 4, p. 2152-2158, APR 2016. (13/08293-7)

PUTHIRATH, ANAND B.; BALAN, ARAVIND PUTHIRATH; OLIVEIRA, ELIEZER F.; SREEPAL, VISHNU; ROBLES HERNANDEZ, FRANCISCO C.; GAO, GUANHUI; CHAKINGAL, NITHYA; SASSI, LUCAS M.; THIBEORCHEWS, PRASANKUMAR; COSTIN, GELU; et al. Apparent Ferromagnetism in Exfoliated Ultrathin Pyrite Sheets. Journal of Physical Chemistry C, v. 125, n. 34, p. 18927-18935, SEP 2 2021. (16/18499-0, 13/08293-7, 19/07157-9)

ESQUEZARO, PEDRO GONCALVES; MANZANO, CARLOS MARROTE; NAKAHATA, DOUGLAS HIDEKI; SANTOS, IGOR ANDRADE; AQUINO RUIZ, URIEL ENRIQUE; SANTIAGO, MARIANA BRENTINI; SOUZA SILVA, NAGELA BERNADELLI; GOMES MARTINS, CARLOS HENRIQUE; PEREIRA, DOUGLAS HENRIQUE; GOULART BERGAMINI, FERNANDO RODRIGUES; et al. Synthesis, spectroscopic characterization and in vitro antibacterial and antiviral activities of novel silver(I) complexes with mafenide and ethyl-mafenide. Journal of Molecular Structure, v. 1246, DEC 15 2021. (18/12062-4, 17/25995-6, 17/11485-6, 13/08293-7)

OLIVEIRA, ELIEZER F.; NEUPANE, MAHESH R.; LI, CHENXI; KANNAN, HARIKISHAN; ZHANG, XIANG; PUTHIRATH, ANAND B.; SHAH, PANKAJ B.; BIRDWELL, A. GLEN; IVANOV, TONY G.; VAJTAI, ROBERT; et al. A reactive molecular dynamics study of the hydrogenation of diamond surfaces. COMPUTATIONAL MATERIALS SCIENCE, v. 200, DEC 2021. (16/18499-0, 19/07157-9, 13/08293-7)

ZUCATTI, VICTOR; WOLF, WILLIAM. Data-driven closure of projection-based reduced order models for unsteady compressible flows. COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING, v. 386, DEC 1 2021. (19/18809-7, 18/11410-9, 13/08293-7)

CARVALHO, LUCAS M.; CARVALHO-NETTO, OSMAR V.; CALDERON, LUIGE L.; GUTIERREZ, MILENA; DE ASSIS, MICHELLE A.; MOFATTO, LUCIANA S.; CAMARGO, ANTONIO P.; DOS SANTOS, LEANDRO V.; BORELLI, GUILHERME; TEMER, BEATRIZ; et al. Understanding the differences in 2G ethanol fermentative scales through omics data integration. FEMS Yeast Research, v. 21, n. 4, JUN 2021. (13/08293-7, 20/06563-0, 19/12914-3)

CAETANO, DANIEL L. Z.; CARVALHO, SIDNEY J. DE; V. BOSSA, GUILHERME; MAY, SYLVIO. Monte Carlo simulations and mean-field modeling of electric double layers at weakly and moderately charged spherical macroions. Physical Review E, v. 104, n. 3, SEP 23 2021. (18/01841-2, 19/19662-0, 13/08293-7, 17/21772-2)

LOPES, HEITOR NIGRO; CUNHA, DANIEL CANDELORO; PAVANELLO, RENATO; MAHFOUD, JARIR. Numerical and experimental investigation on topology optimization of an elongated dynamic system. MECHANICAL SYSTEMS AND SIGNAL PROCESSING, v. 165, FEB 15 2022. (19/05393-7, 19/19237-7, 13/08293-7)

ALARCON, RAFAEL T.; GAGLIERI, CAROLINE; DOS SANTOS, GIOVANNY C.; MORALLES, ANA C.; MORGON, NELSON H.; DE SOUZA, AGUINALDO R.; BANNACH, GILBERT. AIE Effect by Oxygen Clustering in Vegetable Oil-Based Polymers. CHEMISTRYSELECT, v. 6, n. 31, p. 7838-7844, AUG 20 2021. (13/08293-7, 18/03460-6, 17/08820-8, 15/22338-9)

LIBERATO, MARCELO VIZONA; PRATES, ERICA TEIXEIRA; GONCALVES, THIAGO AUGUSTO; BERNARDES, AMANDA; VILELA, NATHALIA; FATTORI, JULIANA; EMATSU, GABRIELA CRISTINA; CHINAGLIA, MARIANA; MACHI GOMES, EMERSON RODRIGO; MIGLIORINI FIGUEIRA, ANA CAROLINA; et al. Insights into the dual cleavage activity of the GH16 laminarinase enzyme class on beta-1,3 and beta-1,4 glycosidic bonds. Journal of Biological Chemistry, v. 296, JAN-JUN 2021. (17/08166-6, 14/04105-4, 15/50612-8, 17/16089-1, 17/22669-0, 13/15582-5, 13/08293-7)

BRITO, KLAIRTON LIMA; ALEXANDRINO, ALEXSANDRO OLIVEIRA; OLIVEIRA, ANDRE RODRIGUES; DIAS, ULISSES; DIAS, ZANONI. Reversals and transpositions distance with proportion restriction. JOURNAL OF BIOINFORMATICS AND COMPUTATIONAL BIOLOGY, v. 19, n. 4, AUG 2021. (19/27331-3, 17/12646-3, 17/16246-0, 13/08293-7, 15/11937-9)

PARIS JUNIOR, JOSE ALBERTO; CAVICCHIOLI, MAURICIO; AMARAL MACHADO, RACHEL TEMPERANI; PAVAN, FERNANDO; NAKAHATA, DOUGLAS HIDEKI; CORBI, PEDRO PAULO; FERREIRA COSTA, ADAO MARCOS; PEREIRA, DOUGLAS HENRIQUE; MASSABNI, ANTONIO CARLOS. SYNTHESIS, CHARACTERIZATION, DFT MODELING AND IN VITRO ANTIMYCOBACTERIAL ACTIVITY ASSAYS OF A SILVER(I)-ISONIAZID COMPLEX. Química Nova, v. 44, n. 3, p. 278-283, 2021. (13/08293-7, 15/20882-3, 17/11570-3, 17/11485-6, 18/12062-4)

QUINTANILHA, MARIANA MAZZO; SCHIMITD, BIANCA ALVES; COSTA, ADAO MARCOS FERREIRA; NAKAHATA, DOUGLAS HIDEKI; SIMONI, DEBORAH DE ALENCAR; CLAVIJO, JUAN CARLOS TENORIO; PEREIRA, DOUGLAS HENRIQUE; MASSABNI, ANTONIO CARLOS; LUSTRI, WILTON ROGERIO; CORBI, PEDRO PAULO. A novel water-soluble platinum(II) complex with the amino acid deoxyalliin: synthesis, crystal structure, theoretical studies and investigations about its antibacterial activity. Journal of Molecular Structure, v. 1236, JUL 15 2021. (13/08293-7, 15/20882-3, 18/09860-6, 18/09856-9, 18/12590-0, 15/09833-0, 18/12062-4, 17/11485-6)

ARAUJO, EVANDRO A.; DIAS, ARTUR HERMANO SAMPAIO; KADOWAKI, MARCO A. S.; PIYADOV, VASILY; PELLEGRINI, VANESSA O. A.; URIO, MATEUS B.; RAMOS, LUIZ P.; SKAF, MUNIR S.; POLIKARPOV, IGOR. mpact of cellulose properties on enzymatic degradation by bacterial GH48 enzymes: Structural and mechanistic insights from processive Bacillus licheniformis Cel48B cellulas. Carbohydrate Polymers, v. 264, JUL 15 2021. (13/08293-7, 15/13684-0, 14/00769-5, 19/17350-0)

GUPTA, BRAMHA; AMBEKAR, RUSHIKESH S.; TROMER, RAPHAEL M.; GHOSAL, PARTHA SARATHI; SINHA, RUPAL; MAJUMDER, ABHRADEEP; KUMBHAKAR, PARTHA; AJAYAN, P. M.; GALVAO, DOUGLAS S.; GUPTA, ASHOK KUMAR; et al. Development of a schwarzite-based moving bed 3D printed water treatment system for nanoplastic remediation. RSC ADVANCES, v. 11, n. 32, p. 19788-19796, JUN 11 2021. (13/08293-7)

SIQUEIRA, GABRIEL; ALEXANDRINO, ALEXSANDRO OLIVEIRA; OLIVEIRA, ANDRE RODRIGUES; DIAS, ZANONI. Approximation algorithm for rearrangement distances considering repeated genes and intergenic regions. Algorithms for Molecular Biology, v. 16, n. 1, OCT 13 2021. (17/12646-3, 15/11937-9, 13/08293-7, 19/27331-3)

CUNHA, DANIEL CANDELORO; DE ALMEIDA, BRENO VINCENZO; LOPES, HEITOR NIGRO; PAVANELLO, RENATO. Finite variation sensitivity analysis for discrete topology optimization of continuum structures. STRUCTURAL AND MULTIDISCIPLINARY OPTIMIZATION, v. 64, n. 6, OCT 2021. (13/08293-7, 19/05393-7, 19/19237-7, 20/07391-9)

TRENTIN, LUCAS N.; PEREIRA, CAROLINE S.; SILVEIRA, RODRIGO L.; HILL, STEFAN; SORIEUL, MATHIAS; SKAF, MUNIR S.. Nanoscale Wetting of Crystalline Cellulose. Biomacromolecules, v. 22, n. 10, p. 4251-4261, OCT 11 2021. (19/17373-0, 13/08293-7, 14/10448-1, 15/25031-1)

SILVEIRA, RODRIGO L.; KNOTT, BRANDON C.; PEREIRA, CAROLINE S.; CROWLEY, MICHAEL F.; SKAF, MUNIR S.; BECKHAM, GREGG T.. Transition Path Sampling Study of the Feruloyl Esterase Mechanism. Journal of Physical Chemistry B, v. 125, n. 8, p. 2018-2030, MAR 4 2021. (15/25031-1, 17/01151-3, 16/22956-7, 13/08293-7, 14/10448-1)

TOSI, MAURO DALLE LUCCA; DOS REIS, JULIO CESAR. SciKGraph: A knowledge graph approach to structure a scientific field. Journal of Informetrics, v. 15, n. 1, FEB 2021. (13/08293-7, 17/02325-5)