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Munir Salomao Skaf

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Universidade Estadual de Campinas (UNICAMP). Instituto de Química (IQ)  (Instituição-sede da última proposta de pesquisa)
País de origem: Brasil

Possui graduação em Física pela Universidade Estadual de Campinas (1984), doutorado (PhD) - State University of New York at Stony Brook (1991), pós-doutorado pela Colorado State University, EUA (1991-1993) e Livre Docente pela Universidade Estadual de Campinas (1999). Foi Professor Visitante do Institute for Theoretical Chemistry, Universidade do Texas, Austin-TX, EUA (2000-2001). Atualmente é Professor Titular do Instituto de Química da UNICAMP. Tem experiência nas áreas de Física e Química, com ênfase em Química Teórica, atuando principalmente nos seguintes temas: simulação por dinamica molecular, termodinâmica estatística, estrutura e dinâmica de líquidos, dinâmica de proteinas e outros sistemas biomoleculares, reações enzimáticas e simulações por QM/MM. Foi Pró-Reitor de Pesquisa da UNICAMP gestão 2017-2021 e é atualmente diretor do CEPID/FAPESP Center for Computing in Engineering and Sciences (https://cces.unicamp.br/). (Fonte: Currículo Lattes)

Matéria(s) publicada(s) na Revista Pesquisa FAPESP sobre o(a) pesquisador(a):
Frío por un hilo 
Frío por un hilo 
Reutilizar, reemplazar, degradar 
Reutilizar, reemplazar, degradar 
El planeta plástico 
El planeta plástico 
Un filtro distinto 
Un filtro distinto 
Sólidos bien maleables 
Sólidos bem maleáveis 
Matéria(s) publicada(s) no Pesquisa para Inovação FAPESP sobre o(a) pesquisador(a):
Voo de coruja inspira indústria aeronáutica a projetar aviões mais silenciosos 
Workshop da Embrapii 
Unicamp lança portal que conecta pesquisadores a equipamentos e serviços da universidade 
Matéria(s) publicada(s) na Agência FAPESP sobre o(a) pesquisador(a)
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VEICULO: TITULO (DATA)
Auxílios à pesquisa
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Este canal da BV/FAPESP deve ser utilizado tão somente para mensagens, referentes aos projetos científicos financiados pela FAPESP.


 

 

 

 

Palavras-chave utilizadas pelo pesquisador
Álgebra Aminoácidos Análise Anestésicos locais Aquisição de equipamentos Artes visuais Artes Banco de dados Bioenergia Bioetanol Biofísica Molecular Biofísica Biologia computacional Biologia molecular Biomassa lignocelulósica Biomembranas Bioquímica Carboidratos Catalisadores Catálise Celulase Celulose Ciências Biológicas Ciências Exatas e da Terra Ciências Sociais Aplicadas Computação de alto desempenho Computação em cluster Computação Comunicação Conformação molecular Cristalografia de proteínas Desenvolvimento de software Design gráfico Dinâmica molecular de proteínas Divulgação científica Educação Efeito Kerr Eletrônica molecular Engenharia de computação Enzimas Equipamentos multiusuários Espectroscopia resolvida no tempo Estatística Estrutura metal-orgânica Eventos científicos e de divulgação Fatores de transcrição Feruloil esterases Física da Matéria Condensada Física Físico-química Fluidos supercríticos Fungos mitospóricos Geofísica Geometria Hemicelulose Hidrólise enzimática Hidrólise Hormônios tireóideos Hormônios Ilustração Infraestrutura de pesquisa Interdisciplinar Java Jornalismo científico Jornalismo e Editoração Ligações de hidrogênio Lignina Lignocelulose Linguística, Letras e Artes Líquidos iônicos Ludificação Matemática Aplicada Matemática Materiais lignocelulósicos Materiais nanoestruturados Mecânica quântica Metagenômica Métodos ab initio Modelagem computacional Modelagem molecular Monocamadas de Langmuir Multimídia N-glicosil hidrolases Nanotecnologia Óptica não linear Parede celular vegetal Peptídeos Polímeros condutores Polissacarídeos Probabilidade Proteínas de transporte Proteínas Química computacional Química de Macromoléculas Química quântica Química teórica Química Receptores ativados por proliferador de peroxissomo Receptores citoplasmáticos e nucleares Receptores dos hormônios tireóideos Receptores hormonais Sacarificação Simulação de dinâmica molecular Simulação por computador Soluções aquosas Solvatação Tecnologia educacional Teoria do funcional da densidade Transcrição genética Trichoderma Zeolitas e-Science
Publicações resultantes de Auxílios e Bolsas sob responsabilidade do(a) pesquisador(a) (331)

(Referências obtidas automaticamente do Web of Science e do SciELO, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores)

Publicações369
Citações2.474
Cit./Artigo6,7
Dados do Web of Science

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, . Citações Web of Science: 0. (13/08293-7, 19/00543-0, 11/07623-8, 15/22338-9, 17/24856-2)

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, . Citações Web of Science: 0. (15/11937-9, 13/08293-7, 17/16246-0, 17/16871-1, 17/12646-3)

GALVIS, ANDRES F.; PRADA, DANIEL M.; MOURA, LUCAS S.; ZAVAGLIA, CECILIA; FOSTER, JAMIE M.; SOLLERO, PAULO; WROBEL, LUIZ C.. BESLE: Boundary element software for 3D linear elasticity. COMPUTER PHYSICS COMMUNICATIONS, v. 265, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 1. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (19/18809-7, 13/08293-7, 18/11410-9)

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, . Citações Web of Science: 0. (11/07623-8, 17/24856-2, 19/00543-0, 13/08293-7, 15/22338-9)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/07375-0, 13/08293-7)

PRATES, ERICA TEIXEIRA; RODRIGUES DA SILVA, GUSTAVO HENRIQUE; SOUZA, THAIS F.; SKAF, MUNIR S.; PICKHOLZ, MONICA; DE PAULA, ENEIDA. Articaine interaction with phospholipid bilayers. Journal of Molecular Structure, v. 1222, . Citações Web of Science: 0. (14/14457-5, 17/15174-5, 07/02629-2)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 2. (17/11485-6, 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, . Citações Web of Science: 0. (13/08293-7)

LUCCA TOSI, MAURO DALLE; DOS REIS, JULIO CESAR. Understanding the evolution of a scientific field by clustering and visualizing knowledge graphs. JOURNAL OF INFORMATION SCIENCE, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/08293-7)

GALVAO, GUSTAVO RODRIGUES; LEE, ORLANDO; DIAS, ZANONI. Sorting signed permutations by short operations. Algorithms for Molecular Biology, v. 10, . Citações Web of Science: 6. (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, . Citações Web of Science: 3. (13/08293-7)

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, . Citações Web of Science: 36. (13/08293-7)

PERIM, ERIC; GALVAO, DOUGLAS S.. Novel Nanoscroll Structures from Carbon Nitride Layers. ChemPhysChem, v. 15, n. 11, p. 2367-2371, . Citações Web of Science: 8. (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, . Citações Web of Science: 94. (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, . Citações Web of Science: 6. (13/08293-7, 11/09730-6)

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, . Citações Web of Science: 1. (13/08293-7, 13/50491-0, 12/02526-7)

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, . Citações Web of Science: 20. (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, . Citações Web of Science: 2. (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, . Citações Web of Science: 11. (13/08293-7)

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, . Citações Web of Science: 0. (13/08293-7, 16/18499-0)

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, . Citações Web of Science: 1. (13/08293-7, 13/00085-6, 15/18607-4)

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, . Citações Web of Science: 1. (13/08293-7, 16/23891-6)

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, . Citações Web of Science: 13. (13/08293-7, 16/12341-5)

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, . Citações Web of Science: 3. (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, . Citações Web of Science: 67. (13/08293-7, 16/22956-7, 14/10448-1)

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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6)

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, . Citações Web of Science: 6. (13/08293-7, 16/12340-9)

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, . Citações Web of Science: 7. (13/08293-7)

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, . Citações Web of Science: 28. (13/08293-7, 14/10448-1)

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, . Citações Web of Science: 2. (13/08293-7, 16/18499-0, 14/24547-1)

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, . Citações Web of Science: 1. (16/05379-6, 17/13015-7, 13/08293-7, 16/02792-0, 17/07008-8, 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, . Citações Web of Science: 2. (14/20015-5, 10/16947-9, 12/12802-1, 13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (17/01450-0, 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, . Citações Web of Science: 3. (10/16947-9, 13/23814-3, 18/14274-9, 13/08293-7, 13/05475-7, 14/17264-3, 16/13195-2)

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, . Citações Web of Science: 4. (10/16947-9, 18/14274-9, 13/08293-7, 13/05475-7, 16/13195-2)

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, . Citações Web of Science: 0. (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+, . Citações Web of Science: 2. (13/08293-7, 18/02992-4)

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, . Citações Web of Science: 1. (13/08293-7, 18/00075-4)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 2. (13/08293-7, 10/16947-9, 13/05475-7)

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, . Citações Web of Science: 1. (13/08293-7, 16/18499-0)

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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, . Citações Web of Science: 6. (13/08293-7, 16/12340-9)

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, . Citações Web of Science: 0. (16/23891-6, 14/10294-4, 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, . Citações Web of Science: 0. (17/02124-0, 13/08293-7, 18/06254-8, 14/26905-2)

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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, . Citações Web of Science: 1. (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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6)

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, . Citações Web of Science: 0. (13/08293-7)

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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, . Citações Web of Science: 0. (15/22338-9, 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, . Citações Web of Science: 7. (13/08293-7, 12/24750-6, 16/04963-6)

MARTINEZ, LEANDRO. MEASURING THE CONDUCTIVITY OF VERY DILUTE ELECTROLYTE SOLUTIONS, DROP BY DROP. Química Nova, v. 41, n. 7, p. 814-817, . Citações Web of Science: 2. (13/08293-7, 10/16947-9, 13/05475-7)

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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, . Citações Web of Science: 3. (13/24988-5, 14/23051-2, 13/08293-7, 14/06923-6, 12/20549-4)

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BORDA, EDGAR JOSUE LANDINEZ; CAI, WEI; DE KONING, MAURICE. Dislocation Structure and Mobility in hcp He-4. Physical Review Letters, v. 117, n. 4, . Citações Web of Science: 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, . Citações Web of Science: 3. (13/08293-7)

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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, . Citações Web of Science: 3. (13/08293-7)

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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, . Citações Web of Science: 10. (13/08293-7)

AMATO, ANGELICA A.; RAJAGOPALAN, SENAPATHY; LIN, JEAN Z.; CARVALHO, BRUNO M.; FIGUEIRA, ANA C. M.; LU, JENNY; AYERS, STEPHEN D.; MOTTIN, MELINA; SILVEIRA, RODRIGO L.; SOUZA, PAULO C. T.; et al. GQ-16, a Novel Peroxisome Proliferator-activated Receptor gamma (PPAR gamma) Ligand, Promotes Insulin Sensitization without Weight Gain. Journal of Biological Chemistry, v. 287, n. 33, p. 28169-28179, . Citações Web of Science: 53. (10/17048-8, 09/14108-2, 10/08680-2)

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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, . Citações Web of Science: 2. (12/17562-9, 13/14065-7, 13/08293-7, 11/19924-2, 10/16970-0)

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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, . Citações Web of Science: 11. (13/08293-7, 11/22749-8, 13/21251-1, 10/05647-4)

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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, . Citações Web of Science: 13. (13/08293-7)

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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, . Citações Web of Science: 2. (13/08293-7)

BLEICHER, LUCAS; PRATES, ERICA T.; GOMES, THIAGO C. F.; SILVEIRA, RODRIGO L.; NASCIMENTO, ALESSANDRO S.; ROJAS, ADRIANA L.; GOLUBEV, ALEXANDER; MARTINEZ, LEANDRO; SKAF, MUNIR S.; POLIKARPOV, IGOR. Molecular Basis of the Thermostability and Thermophilicity of Laminarinases: X-ray Structure of the Hyperthermostable Laminarinase from Rhodothermus marinus and Molecular Dynamics Simulations. Journal of Physical Chemistry B, v. 115, n. 24, p. 7940-7949, . Citações Web of Science: 18. (09/14107-6, 10/08680-2, 10/18849-4, 10/16947-9)

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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, . Citações Web of Science: 40. (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, . Citações Web of Science: 5. (13/08293-7, 10/16947-9, 13/05475-7)

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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, . Citações Web of Science: 35. (13/08293-7, 11/17253-3)

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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, . Citações Web of Science: 21. (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, . Citações Web of Science: 7. (11/22735-7, 12/24750-6, 13/08293-7)

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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, . Citações Web of Science: 160. (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, . Citações Web of Science: 15. (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, . Citações Web of Science: 7. (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, . Citações Web of Science: 16. (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, . Citações Web of Science: 10. (13/08293-7, 14/10448-1)

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, . Citações Web of Science: 104. (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, . Citações Web of Science: 0. (12/17948-4, 13/23085-1, 13/08293-7)

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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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (16/23891-6, 13/08293-7)

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, . Citações Web of Science: 0. (13/08293-7, 18/02713-8)

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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, . Citações Web of Science: 1. (13/08293-7)

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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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6)

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

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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, . Citações Web of Science: 0. (18/02992-4, 13/08293-7)

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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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6)

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, . Citações Web of Science: 7. (13/08293-7)

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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, . Citações Web of Science: 0. (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, . Citações Web of Science: 2. (13/08293-7)

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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, . Citações Web of Science: 0. (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, . Citações Web of Science: 2. (13/08293-7, 10/16947-9, 13/05475-7)

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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, . Citações Web of Science: 0. (13/08293-7, 13/07607-8)

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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, . Citações Web of Science: 0. (13/08293-7)

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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, . Citações Web of Science: 0. (15/25031-1, 17/01151-3, 16/22956-7, 13/08293-7, 14/10448-1)

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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, . Citações Web of Science: 1. (18/12062-4, 17/11485-6, 15/20882-3, 13/08293-7, 17/11570-3)

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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, . Citações Web of Science: 0. (13/08293-7, 17/16246-0, 15/11937-9, 19/27331-3, 17/12646-3)

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

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, . Citações Web of Science: 1. (13/08293-7, 14/50704-7)

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, . Citações Web of Science: 0. (13/08293-7, 16/18499-0, 19/07157-9)

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, . Citações Web of Science: 0. (13/08293-7, 17/02325-5, 18/14199-7, 18/08082-0)

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, . Citações Web of Science: 0. (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. Impact of cellulose properties on enzymatic degradation by bacterial GH48 enzymes: Structural and mechanistic insights from processive Bacillus licheniformis Cel48B cellulase. Carbohydrate Polymers, v. 264, . Citações Web of Science: 0. (14/00769-5, 15/13684-0, 13/08293-7, 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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6, 15/20882-3, 18/12590-0, 17/25995-6, 18/12062-4)

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, . (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, . Citações Web of Science: 4. (13/08293-7, 10/15335-0)

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, . Citações Web of Science: 3. (13/08293-7)

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, . Citações Web of Science: 1. (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, . Citações Web of Science: 6. (13/24988-5, 14/23051-2, 14/04105-4, 13/08293-7, 08/58037-9, 14/15403-6, 12/20549-4)

HEERDT, GABRIEL; TRANCA, IONUT; MARKVOORT, ALBERT J.; SZYJA, BARTLOMIEJ M.; MORGON, NELSON H.; HENSEN, EMIEL J. M.. Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling. Journal of Colloid and Interface Science, v. 510, p. 357-367, . Citações Web of Science: 0. (16/04963-6)

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, . Citações Web of Science: 2. (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, . Citações Web of Science: 4. (13/08293-7, 17/11485-6)

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, . Citações Web of Science: 4. (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, . Citações Web of Science: 2. (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, . Citações Web of Science: 8. (13/08293-7, 16/12340-9, 16/12341-5)

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, . Citações Web of Science: 3. (13/08293-7, 14/10294-4, 16/23891-6, 10/13902-4)

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, . Citações Web of Science: 7. (13/08293-7, 13/50491-0, 12/02526-7)

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, . Citações Web of Science: 0. (13/08293-7, 16/18499-0, 19/07157-9)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (19/13242-9, 16/02942-1, 16/13786-0, 13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 4. (13/08293-7, 18/11352-9)

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, . Citações Web of Science: 1. (13/08293-7, 10/16947-9, 18/24293-0)

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, . Citações Web of Science: 1. (13/08293-7, 19/07157-9, 16/18499-0)

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, . Citações Web of Science: 1. (13/08293-7, 14/50704-7)

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, . Citações Web of Science: 2. (13/08293-7, 15/12077-3)

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, . Citações Web of Science: 21. (13/08293-7, 10/05647-4)

PRATES, ERICA T.; STANKOVIC, IVANA; SILVEIRA, RODRIGO L.; LIBERATO, MARCELO V.; HENRIQUE-SILVA, FLAVIO; PEREIRA, JR., NEI; POLIKARPOV, IGOR; SKAF, MUNIR S.. X-ray Structure and Molecular Dynamics Simulations of Endoglucanase 3 from Trichoderma harzianum: Structural Organization and Substrate Recognition by Endoglucanases That Lack Cellulose Binding Module. PLoS One, v. 8, n. 3, . Citações Web of Science: 18. (09/54035-4, 10/08680-2, 08/56255-9)

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, . Citações Web of Science: 2. (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, . Citações Web of Science: 40. (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, . Citações Web of Science: 1. (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, . Citações Web of Science: 25. (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, . Citações Web of Science: 4. (13/08293-7, 16/18499-0, 14/24547-1)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 1. (13/08293-7, 14/24547-1)

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, . Citações Web of Science: 0. (13/08293-7, 16/00023-9)

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, . Citações Web of Science: 7. (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, . Citações Web of Science: 21. (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, . Citações Web of Science: 13. (13/08293-7, 14/10448-1, 15/25031-1)

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, . Citações Web of Science: 25. (13/08293-7, 14/10448-1, 15/25031-1)

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, . Citações Web of Science: 4. (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, . Citações Web of Science: 9. (13/08293-7, 08/56255-9, 09/52840-7, 13/15582-5, 14/10448-1, 10/18773-8)

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, . Citações Web of Science: 9. (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, . Citações Web of Science: 5. (13/08293-7)

FONSECA, ALEXANDRE F.; GALVAO, DOUGLAS S.. Self-tearing and self-peeling of folded graphene nanoribbons. Carbon, v. 143, p. 230-239, . Citações Web of Science: 2. (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, . Citações Web of Science: 8. (13/08293-7, 14/24547-1, 15/14703-9)

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, . Citações Web of Science: 0. (18/02992-4, 13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (16/02942-1, 13/08293-7, 16/13786-0, 19/13242-9)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/24500-2, 13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (12/17948-4, 15/00209-2, 13/08293-7, 13/23085-1)

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, . Citações Web of Science: 2. (13/08293-7, 16/18499-0)

LINTZMAYER, CARLA NEGRI; FERTIN, GUILLAUME; DIAS, ZANONI. Sorting permutations and binary strings by length-weighted rearrangements. THEORETICAL COMPUTER SCIENCE, v. 715, p. 35-59, . Citações Web of Science: 0. (14/20738-7, 14/19401-8, 13/01172-0, 15/11937-9, 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, . Citações Web of Science: 0. (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, . Citações Web of Science: 4. (13/08293-7, 14/10448-1)

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, . Citações Web of Science: 18. (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, . Citações Web of Science: 6. (13/08293-7, 10/16947-9, 13/05475-7)

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, . Citações Web of Science: 1. (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, . Citações Web of Science: 13. (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, . Citações Web of Science: 19. (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, . Citações Web of Science: 4. (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, . Citações Web of Science: 16. (13/08293-7, 11/09730-6, 13/20022-9)

LIBERATO, MARCELO VIZONA; NASCIMENTO, ALESSANDRO S.; AYERS, STEVEN D.; LIN, JEAN Z.; CVORO, ALEKSANDRA; SILVEIRA, RODRIGO L.; MARTINEZ, LEANDRO; SOUZA, PAULO C. T.; SAIDEMBERG, DANIEL; DENG, TUO; et al. Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) gamma Activators and Pan-PPAR Partial Agonists. PLoS One, v. 7, n. 5, . Citações Web of Science: 70. (04/08070-9, 06/06831-8, 06/00182-8)

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, . Citações Web of Science: 2. (13/08293-7, 14/24547-1)

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, . Citações Web of Science: 0. (13/05475-7, 10/16947-9, 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, . Citações Web of Science: 0. (18/02992-4, 13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (16/02942-1, 13/08293-7, 16/13786-0, 19/13242-9)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/24500-2, 13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (12/17948-4, 15/00209-2, 13/08293-7, 13/23085-1)

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, . Citações Web of Science: 2. (13/08293-7, 16/18499-0)

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

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/08293-7, 11/17253-3)

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, . Citações Web of Science: 9. (13/08293-7, 11/17253-3, 13/09536-0)

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, . Citações Web of Science: 21. (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, . Citações Web of Science: 7. (11/22735-7, 12/24750-6, 13/08293-7)

HEERDT, GABRIEL; PEREIRA, DOUGLAS HENRIQUE; CUSTODIO, ROGERIO; MORGON, NELSON HENRIQUE. W1CEP theory for computational thermochemistry. COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1067, p. 84-92, . Citações Web of Science: 7. (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, . Citações Web of Science: 160. (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, . Citações Web of Science: 15. (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, . Citações Web of Science: 7. (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, . Citações Web of Science: 16. (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, . Citações Web of Science: 10. (13/08293-7, 14/10448-1)

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, . Citações Web of Science: 104. (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, . Citações Web of Science: 0. (12/17948-4, 13/23085-1, 13/08293-7)

RIBEIRO, INGRID DE ALMEIDA; DE KONING, MAURICE. Non-Newtonian flow effects in supercooled water. PHYSICAL REVIEW RESEARCH, v. 2, n. 2, . Citações Web of Science: 0. (13/08293-7, 16/23891-6)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (16/23891-6, 13/08293-7)

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, . Citações Web of Science: 0. (13/08293-7, 18/02713-8)

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, . Citações Web of Science: 5. (13/08293-7, 16/12340-9)

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, . Citações Web of Science: 0. (18/04210-3, 13/07375-0, 13/08293-7)

DE SOUSA, IRAN DA LUZ; XIMENES, VALDECIR FARIAS; DE SOUZA, AGUINALDO ROBINSON; MORGON, NELSON HENRIQUE. Solvent-induced Stokes' shift in DCJTB: Experimental and theoretical results. Journal of Molecular Structure, v. 1192, p. 186-191, . Citações Web of Science: 0. (15/22338-9, 16/20549-5, 14/50926-0, 16/04963-6)

KOHLER, MATEUS H.; GAVAZZONI, CRISTINA. Water Freezing in MoS2 Nanotubes. Journal of Physical Chemistry C, v. 123, n. 22, p. 13968-13975, . Citações Web of Science: 0. (17/18512-9, 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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 4. (13/08293-7, 18/11352-9)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 1. (13/08293-7, 19/12783-6)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 4. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/08293-7, 16/18499-0)

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, . Citações Web of Science: 0. (17/11485-6, 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, . Citações Web of Science: 0. (16/10498-4, 18/04240-0, 14/06181-0, 13/09878-9, 13/08293-7, 17/13015-7, 14/00802-2, 09/51018-1, 17/13319-6, 13/05979-5, 13/04309-6, 11/23315-1)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (19/05393-7, 13/08293-7)

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, . Citações Web of Science: 0. (13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)

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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6)

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, . Citações Web of Science: 0. (13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 4. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (13/08293-7, 16/18499-0)

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, . Citações Web of Science: 0. (17/11485-6, 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, . Citações Web of Science: 0. (16/10498-4, 18/04240-0, 14/06181-0, 13/09878-9, 13/08293-7, 17/13015-7, 14/00802-2, 09/51018-1, 17/13319-6, 13/05979-5, 13/04309-6, 11/23315-1)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (19/05393-7, 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, . Citações Web of Science: 0. (17/11485-6, 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, . Citações Web of Science: 0. (16/10498-4, 18/04240-0, 14/06181-0, 13/09878-9, 13/08293-7, 17/13015-7, 14/00802-2, 09/51018-1, 17/13319-6, 13/05979-5, 13/04309-6, 11/23315-1)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (19/05393-7, 13/08293-7)

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, . Citações Web of Science: 0. (13/08293-7)

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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (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, . Citações Web of Science: 0. (15/26434-2, 16/23891-6, 17/26105-4, 13/08293-7, 19/26088-8, 10/16970-0)

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, . Citações Web of Science: 0. (13/08293-7, 17/11485-6)

Publicações acadêmicas

(Referências obtidas automaticamente das Instituições de Ensino e Pesquisa do Estado de São Paulo)

None

FARO, Tatiana Mello da Costa. Nanoestruturas de carbono para o armazenamento de hidrogênio : estudos computacionais. Tese (Doutorado) -  Instituto de Química.  Universidade Estadual de Campinas.  (10/20429-3

PRATES, Érica Teixeira. Dinâmica molecular de hidrolases para sacarificação : de celulose e proteínas correlatas. Tese (Doutorado) -  Instituto de Química.  Universidade Estadual de Campinas (UNICAMP).  (09/14107-6

RICCI, Clarisse Gravina. Simulação por dinâmica molecular de sistemas envolvendo o receptor ativador da proliferação de peroxissomo. Tese (Doutorado) -  Instituto de Química.  Universidade Estadual de Campinas.  (10/08585-0

FARO, Tatiana Mello da Costa. Dinâmica molecular de zeólitos com matriz flexível. Dissertação (Mestrado) -  Instituto de Química.  Universidade Estadual de Campinas (UNICAMP).  (08/08871-2

SILVEIRA, Rodrigo Leandro. Aspectos moleculares da degradação de biomassa lignocelulósica : dinâmica de enzimas e nanoarquitetura de paredes celulares de plantas. Tese (Doutorado) -  Instituto de Química.  Universidade Estadual de Campinas.  (10/08680-2

SOUZA, Paulo Cesar Telles de. High Performance Collision Cross Section (HPCCS) : HPC techniques to accelerate the collision cross section calculation. Dissertação (Mestrado) -  Universidade Estadual de Campinas, Instituto de Computação.  (12/24750-6

MOTTIN, Melina. Dinâmica molecular do receptor ativador da proliferação de peroxissomos gama : associação com ligantes e proteínas corregulatórias. Tese (Doutorado) -  Instituto de Química.  Universidade Estadual de Campinas.  (11/22735-7

SOUZA, Paulo Cesar Telles de. Modelagem molecular de receptores nucleares : estrutura, dinâmica e interação com ligantes. Tese (Doutorado) -  Instituto de Química.  Universidade Estadual de Campinas.  (09/14108-2

SOUZA, Paulo Cesar Telles de. Simulações de dinamica molecular de mutantes do receptor do hormonio tireoideano. Dissertação (Mestrado) -  Instituto de Química.  Universidade Estadual de Campinas (UNICAMP).  (07/02017-7

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