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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)

Articles published in Pesquisa FAPESP Magazine about the research grant:
Frío por un hilo 
Cooling with a twist 
El planeta plástico 
Plastic Planet 
Un filtro distinto 
A novel filter 
Articles published in Agência FAPESP Newsletter about the research grant:
Articles published in other media outlets (0 total):
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VEICULO: TITULO (DATA)
VEICULO: TITULO (DATA)

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, . (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, . (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+, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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+, . (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, . (13/08293-7)
SIQUEIRA, TAYANE HONORATO; MARTINEZ, LEANDRO. Molecular simulations of fluconazole-mediated inhibition of sterol biosynthesis. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (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, . (13/08293-7, 17/11485-6)
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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, . (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, . (13/08293-7)
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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, . (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, . (13/08293-7)
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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, . (19/27331-3, 15/11937-9, 17/12646-3, 13/08293-7)
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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, . (13/08293-7, 19/05393-7)
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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, . (10/16947-9, 13/08293-7, 18/14274-9, 18/24293-0)
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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, . (13/08293-7)
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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, . (13/08293-7, 19/12783-6)
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LINTZMAYER, CARLA NEGRI; FERTIN, GUILLAUME; DIAS, ZANONI. Sorting permutations and binary strings by length-weighted rearrangements. THEORETICAL COMPUTER SCIENCE, v. 715, p. 35-59, . (14/20738-7, 14/19401-8, 13/01172-0, 15/11937-9, 13/08293-7)
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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, . (13/08293-7, 17/11485-6)
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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, . (13/08293-7, 13/14065-7)
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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, . (13/08293-7)
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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, . (10/16947-9, 13/08293-7, 13/05475-7)
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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, . (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, . (13/08293-7, 16/18499-0)
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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, . (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, . (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, . (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, . (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, . (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, . (13/08293-7, 15/20882-3, 18/09860-6, 18/09856-9, 18/12590-0, 15/09833-0, 18/12062-4, 17/11485-6)
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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, . (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, . (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, . (19/17373-0, 13/08293-7, 14/10448-1, 15/25031-1)
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