Modelagem computacional da matéria condensada

• Processo: 16/23891-6
• Modalidade de apoio: Auxílio à Pesquisa - Temático
• Data de Início da vigência: 01 de outubro de 2017
• Data de Término da vigência: 30 de setembro de 2023
• Área do conhecimento: Ciências Exatas e da Terra - Física - Física da Matéria Condensada
• Pesquisador responsável: Alex Antonelli
• Beneficiário: Alex Antonelli
• Instituição Sede: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brasil
• Pesquisadores principais: Edison Zacarias da Silva ; Maurice de Koning ; Miguel Angel San Miguel Barrera
• Auxílio(s) vinculado(s): 18/22770-6 - Nanoligas de Ag-Bi, Ag-In e Bi-In e suas propriedades fotocatalíticas, AV.EXT; 17/26105-4 - EMU concedido no processo 2016/23891-6 cluster computacional de alto desempenho, AP.EMU
• Bolsa(s) vinculada(s): 20/11815-9 - Reatividade e catálise em nanofios metálicos e superfícies, BP.PD; 20/06896-0 - Modelagem atomística das fases condensadas da água, BP.PD; 20/03780-0 - Estudo teórico-computacional de materiais semicondutores com potencial fotocatalítico, BP.PD; + mais bolsas vinculadas 19/26088-8 - Estudo da dopagem dos compostos calcogênios As2Se3 e As2S3 através de cálculos de primeiros princípios, BP.PD; 19/01732-1 - Atividade fotocatalítica de semicondutores multifuncionais: influência da morfologia e injeção de elétrons, BP.PD; 18/20729-9 - Formação de Nanopartículas de Prata por Irradiação a Laser: Uma Investigação ab initio, BP.PD; 18/16572-7 - Simulação de eventos raros através de processos fora do equilíbrio, BP.DD - menos bolsas vinculadas
• Assunto(s): Física computacional Simulação de dinâmica molecular Método de Monte Carlo Simulação por computador Fenômenos físicos Teoria do funcional da densidade
• Palavra(s)-Chave do Pesquisador: Cálculos de primeiros princípios | Dinâmica Molecular | Física da Matéria Condensada | física de materiais | Monte Carlo | Simulações Computacionais | Física Computacional

Resumo

Atualmente, as simulações computacionais são muito mais do que uma simples ferramenta auxiliar em Física e passaram a ser uma forma nova e independente de investigação e entendimento dos fenômenos físicos. Formamos um grupo de professores experientes, Prof. Maurice de Koning, Prof. Edison Zacarias da Silva, Prof. Alex Antonelli, do IFGW da Unicamp, e o Prof. Miguel San Miguel do IQ da UNICAMP, que vêm trabalhando ativamente na utilização de simulações computacionais no estudo de propriedades de estruturais, eletrônicas, dinâmicas e termodinâmicas de materiais complexos e nanoestruturados. Em nossas pesquisas usamos várias técnicas que são o estado da arte para estes estudos, desde formulações de primeiros princípios que são baseadas na teoria do funcional de densidade (DFT), assim como a Dinâmica Molecular e também os métodos Monte Carlo, clássico e quântico. Todos esses métodos necessitam que capacidade computacional cada vez maior. As nossas pesquisas nos últimos 5 anos vêm sendo realizadas utilizando-se o cluster computacional adquirido através de auxílios anteriores obtidos junto à FAPESP, principalmente o projeto temático (Processo No. 2010/16970-0) que obtivemos em abril de 2011. Este equipamento já se encontra defasado e vários de seus componentes vêm apresentando falhas que em um futuro próximo irão representar uma séria redução do poder computacional do equipamento, pois vários desses componentes não são mais fabricados e não poderão ser substituídos. O objetivo principal da presente solicitação de projeto temático visa a aquisição de um novo cluster computacional para podermos continuar as nossas pesquisas dentro de um alto nível de competitividade internacional. Além disso, a presente solicitação contempla a substituição de computadores pessoais, que são imprescindíveis para a análise dos resultados de simulações computacionais, bem como na difusão de nossos resultados através de artigos científicos e participação em congressos científicos. (AU)

Publicações científicas

(85)

(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)

PEREIRA, ZENNER S.; DA SILVA, EDISON Z.. Spontaneous Symmetry Breaking in Cyclo[18]Carbon. Journal of Physical Chemistry A, v. 124, n. 6, SI, p. 1152-1157, FEB 13 2020. (16/23891-6, 13/07296-2)

SANTIAGO, A. A. G.; FERNANDES, Y. L. R. L.; TRANQUILIN, R. L.; LONGO, E.; PASKOCIMAS, C. A.; MOTTA, V, F.; BOMIO, M. R. D.. Influence of Zn1-xCaxWO4 heterostructures synthesized by spray pyrolysis on photoluminescence property. CERAMICS INTERNATIONAL, v. 45, n. 17, B, p. 23256-23264, DEC 1 2019. (16/23891-6)

LACERDA, LUIS HENRIQUE DA SILVEIRA; DE LAZARO, SERGIO RICARDO. A broad theoretical investigation ofR-3,R3c, andR-3cpolymorphs of FeCrO3. Journal of the American Ceramic Society, v. 103, n. 10, SI, JUN 2020. (16/23891-6, 20/03780-0)

DE SOUSA, P. B.; GOUVEIA, A. F.; SCZANCOSKI, J. C.; NOGUEIRA, I. C.; LONGO, E.; SAN-MIGUEL, M. A.; CAVALCANTE, L. S.. Electronic structure, optical and sonophotocatalytic properties of spindle-like CaWO4 microcrystals synthesized by the sonochemical method. Journal of Alloys and Compounds, v. 855, n. 1, FEB 25 2021. (19/01732-1, 13/07296-2, 16/23891-6)

LACERDA, L. H. S.; LAZARO, SERGIO RICARDO DE. Surface and morphology investigation of FeCrO3 material in ilmenite-, corundum- and lithium niobate- polymorphs. SURFACES AND INTERFACES, v. 22, FEB 2021. (16/23891-6, 20/03780-0)

ALVAREZ-ROCA, ROMAN; GOUVEIA, AMANDA FERNANDES; DE FOGGI, CAMILA CRISTINA; LEMOS, PABLO SANTANA; GRACIA, LOURDES; DA SILVA, LUIS FERNANDO; VERGANI, CARLOS EDUARDO; SAN-MIGUEL, MIGUEL; LONGO, ELSON; ANDRES, JUAN. Selective Synthesis of alpha-, beta-, and gamma-Ag2WO4 Polymorphs: Promising Platforms for Photocatalytic and Antibacterial Materials. Inorganic Chemistry, v. 60, n. 2, p. 1063-1080, JAN 18 2021. (17/19548-7, 19/13507-2, 19/01732-1, 13/07296-2, 16/23891-6, 17/12594-3)

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

PENHA, M. D.; GOUVEIA, A. F.; TEIXEIRA, M. M.; DE OLIVEIRA, R. C.; ASSIS, M.; SAMBRANO, J. R.; YOKAICHYA, F.; SANTOS, C. C.; GONCALVES, R. F.; LI, M. SIU; et al. Structure, optical properties, and photocatalytic activity of alpha-Ag2W0.75Mo0.25O4. Materials Research Bulletin, v. 132, DEC 2020. (16/23891-6, 19/01732-1, 19/08928-9, 13/07296-2)

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

DE ASSIS ELIAS, DANILO RODRIGUES; GRANATO, ENZO; DE KONING, MAURICE.

Global exploration of phase behavior in frustrated Ising models using unsupervised learning techniques

. PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, v. 589, p. 13-pg., 2022-03-01. (16/23891-6, 18/19586-9, 13/08293-7)

BUENO, O. M. VARGAS MACHUCA; SAN-MIGUEL, M. A.; BERTRAN, C. A.; DA SILVA, E. ZACARIAS; LOPES, J. H.. Unveiling the mechanism of the triethyl phosphate hydrolysis reaction in the synthesis of the sol-gel-derived 58S bioactive glass. MATERIALS TODAY CHEMISTRY, v. 24, p. 12-pg., 2022-06-01. (17/26105-4, 10/05394-9, 20/11815-9, 16/23891-6, 13/07296-2)

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

PARREIRAS, SOFIA O.; CABRAL, LUIS A.; LOURENCO, V, RODRIGO; COTTA, ALEXANDRE A. C.; SCHIO, PEDRO; CEZAR, JULIO C.; GASTELOIS, PEDRO L.; DA SILVA, EDISON Z.; MACEDO, WALDEMAR A. A.. Induced magnetization in Cu atoms at the Fe-Co/Cu3Au(001) interface: X-ray magnetic circular dichroism experiments and theoretical results. Applied Surface Science, v. 548, MAY 15 2021. (18/20729-9, 17/26105-4, 16/23891-6, 13/07296-2)

BUENO, OTTO V. M.; BENITEZ, J. J.; SAN-MIGUEL, MIGUEL A.. Understanding segregation processes in SAMs formed by mixtures of hydroxylated and non-hydroxylated fatty acids. RSC ADVANCES, v. 9, n. 67, p. 39252-39263, DEC 1 2019. (16/23891-6, 13/07296-2)

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

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

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

CHAVES, ANDERSON S.; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS; ANTONELLI, ALEX. Out-of-plane thermoelectric performance for p-doped GeSe. PHYSICAL REVIEW B, v. 105, n. 20, p. 10-pg., 2022-05-06. (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8)

PEREIRA, ZENNER S.; FACCIN, GIOVANI M.; DA SILVA, EDISON Z.. Predicted Superconductivity in the Electride Li5C. Journal of Physical Chemistry C, v. 125, n. 16, p. 8-pg., 2021-04-20. (16/23891-6, 13/07296-2, 17/26105-4)

DE KONING, MAURICE. Crystal imperfections in ice I-h. Journal of Chemical Physics, v. 153, n. 11, p. 13-pg., 2020-09-21. (13/08293-7, 16/23891-6)

CHAVES, ANDERSON S.; PIZZOCHERO, MICHELE; LARSON, DANIEL T.; ANTONELLI, ALEX; KAXIRAS, EFTHIMIOS. Semiclassical electron and phonon transport from first principles: application to layered thermoelectrics. JOURNAL OF COMPUTATIONAL ELECTRONICS, v. N/A, p. 29-pg., 2023-06-21. (19/26088-8, 10/16970-0, 17/26105-4, 13/08293-7, 16/23891-6, 15/26434-2)

MACEDO, NADIA G.; MACHADO, THALES R.; ROCA, ROMAN A.; ASSIS, MARCELO; FOGGI, CAMILA CRISTINA; PUERTO-BELDA, VERONICA; MINGUEZ-VEGA, GLADYS; RODRIGUES, ANDRE; SAN-MIGUEL, MIGUEL A.; CORDONCILLO, ELOISA; et al. Tailoring the Bactericidal Activity of Ag Nanoparticles/alpha-Ag2WO4 Composite Induced by Electron Beam and Femtosecond Laser Irradiation: Integration of Experiment and Computational Modeling. ACS APPLIED BIO MATERIALS, v. 2, n. 2, p. 14-pg., 2019-02-18. (16/23891-6, 17/19548-7, 13/07296-2, 15/19709-5, 17/12594-3)

DA SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO. Magneto-optical coupling and Kerr effect in PbNiO3, PbCrO3, and PbMnO3 multiferroics: An excited-states approach. Journal of Magnetism and Magnetic Materials, v. 514, p. 8-pg., 2020-11-15. (16/23891-6, 20/03780-0)

SANTIAGO, A. A. G.; FERNANDES, Y. L. R. L.; TRANQUILIN, R. L.; LONGO, E.; PASKOCIMAS, C. A.; MOTTA, F., V; BOMIO, M. R. D.. Influence of Zn1-xCaxWO4 heterostructures synthesized by spray pyrolysis on photoluminescence property. CERAMICS INTERNATIONAL, v. 45, n. 17, p. 9-pg., 2019-12-01. (16/23891-6)

DE CAMPOS DA COSTA, JOAO PAULO; ASSIS, MARCELO; TEODORO, VINICIUS; RODRIGUES, ANDRE; DE FOGGI, CAMILA CRISTINA; SAN-MIGUEL, MIGUEL ANGEL; PEREIRA DO CARMO, JOAO PAULO; ANDRES, JUAN; LONGO, ELSON. Electron beam irradiation for the formation of thick Ag film on Ag3PO4. RSC ADVANCES, v. 10, n. 37, p. 21745-21753, JUN 9 2020. (19/18656-6, 13/07296-2, 16/23891-6)

LIPSKY, FELIPE; DA SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation. RSC ADVANCES, v. 10, n. 51, p. 30640-30649, AUG 19 2020. (13/07296-2, 16/23891-6, 20/03780-0)

VAZ, ISABELA C. F.; MACCHI, CARLOS EUGENIO; SOMOZA, ALBERTO; ROCHA, LEANDRO S. R.; LONGO, ELSON; CABRAL, LUIS; DA SILVA, EDISON Z.; SIMOES, ALEXANDRE ZIRPOLI; ZONTA, GIULIA; MALAGU, CESARE; et al. Electrical transport mechanisms of Neodymium-doped rare-earth semiconductors. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, v. 33, n. 15, p. 18-pg., 2022-04-26. (18/20729-9, 17/26105-4, 16/23891-6, 13/07296-2, 18/20590-0)

DOS SANTOS PEREIRA, PAULA FABIANA; DE FOGGI, CAMILA CRISTINA; GOUVEIA, AMANDA FERNANDES; PINATTI, IVO MATEUS; CABRAL, LUIS ANTONIO; GUILLAMON, EVA; SORRIBES, IVAN; SAN-MIGUEL, MIGUEL A.; VERGANI, CARLOS EDUARDO; SIMOES, ALEXANDRE ZIRPOLI; et al. Disclosing the Biocide Activity of alpha-Ag2-2xCuxWO4 (0 <= x <= 0.16) Solid Solutions. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 23, n. 18, p. 23-pg., 2022-09-01. (19/01732-1, 14/14171-4, 17/13008-0, 16/23891-6, 13/07296-2, 18/20729-9, 19/03722-3)

SANTIAGO, ANDERSON A. G.; TRANQUILIN, RICARDO L.; LI, MAXIMO S.; LONGO, ELSON; MOTTA, FABIANA V.; BOMIO, MAURICIO R. D.. Effect of temperature on ultrasonic spray pyrolysis method in zinc tungstate: The relationship between structural and optical properties. Materials Chemistry and Physics, v. 258, JAN 15 2021. (13/07296-2, 16/23891-6)

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

DE LAZARO, SERGIO RICARDO; ROSA, GUILHERME BONIFACIO; PONTES RIBEIRO, RENAN AUGUSTO; DA SILVEIRA LACERDA, LUIS HENRIQUE; DE OLIVEIRA, MARISA CARVALHO; LONGO, ELSON. Hybrid exchange-correlation functionals for van der Waals TiSe2 material: Parametrization versus a posteriori D3 dispersion corrections. COMPUTATIONAL MATERIALS SCIENCE, v. 214, p. 6-pg., 2022-08-04. (20/03780-0, 21/01651-1, 13/07296-2, 16/23891-6, 17/26105-4)

LACERDA, LUIS HENRIQUE DA SILVEIRA; SAN-MIGUEL, MIGUEL ANGEL; DE LAZARO, SERGIO RICARDO. Surface and morphological studies of LiNbO3: p-type semiconductivity on stoichiometric surfaces. NEW JOURNAL OF CHEMISTRY, v. 45, n. 36, AUG 2021. (17/26105-4, 16/23891-6, 20/03780-0, 13/07296-2)

DA SILVEIRA LACERDA, LUIS HENRIQUE; SAN-MIGUEL, MIGUEL A.. DFT approaches unraveling the surface and morphological properties of MnMoO4. Applied Surface Science, v. 567, NOV 30 2021. (20/03780-0, 13/07296-2, 16/23891-6, 17/26105-4)

ANEZ, RAFAEL; CABRAL, LUIS; DA SILVA, EDISON Z.; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL A.. Unveiling the Ag-Bi miscibility at the atomic level: A theoretical insight. COMPUTATIONAL MATERIALS SCIENCE, v. 197, SEP 2021. (18/22770-6, 16/23891-6, 17/26105-4, 13/07296-2)

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

SANTIAGO, A. A. G.; LOVISA, L. X.; MEDEIROS, P. N.; LI, M. S.; CARRENO, N. L. V.; LONGO, E.; PASKOCIMAS, C. A.; BOMIO, M. R. D.; MOTTA, F. V.. Fast and simultaneous doping of ST0.9-x-y-zCa0.1In2O4:(xEu(3+), yTm(3+), zTb(3+)) superstructure by ultrasonic spray pyrolysis. ULTRASONICS SONOCHEMISTRY, v. 56, p. 14-24, SEP 2019. (16/23891-6, 13/07296-2)

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

DA SILVEIRA LACERDA, LUIS HENRIQUE; LONGO, ELSON; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. A diagnosis approach for semiconductor properties evaluation from ab initio calculations: Ag-based materials investigation. Journal of Solid State Chemistry, v. 305, JAN 2022. (16/23891-6, 17/26105-4, 20/03780-0, 13/07296-2)

DA SILVEIRA LACERDA, LUIS HENRIQUE; SAN-MIGUEL, MIGUEL ANGEL. Unraveling the MnMnO4 polymorphism: a comprehensive DFT investigation of alpha, beta, and omega phases. Journal of Materials Science, v. 57, n. 22, p. 18-pg., 2022-05-23. (17/26105-4, 16/23891-6, 13/07296-2, 20/03780-0)

PEREIRA, ZENNER S.; FACCIN, GIOVANI M.; DA SILVA, E. Z.. Strain-induced multigap superconductivity in electrene Mo2N: a first principles study. NANOSCALE, v. 14, n. 24, p. 8-pg., 2022-05-12. (17/26105-4, 16/23891-6)

DA SILVA, KALINE NASCIMENTO; SOFFIATI, GABRIELA; DA SILVA, EDISON Z.; SAN-MIGUEL, MIGUEL ANGEL; SITTA, ELTON. Using the site-knockout strategy to understand the low activity of the nitrate electro-reduction reaction on Pt(111). NEW JOURNAL OF CHEMISTRY, v. 46, n. 25, p. 7-pg., 2022-05-24. (17/26105-4, 13/07296-2, 16/23891-6, 17/11986-5)

LACERDA, L. H. S.; LAZARO, SERGIO RICARDO DE. Surface and morphology investigation of FeCrO₃ material in ilmenite-, corundum- and lithium niobate- polymorphs. SURFACES AND INTERFACES, v. 22, p. 12-pg., 2021-02-01. (16/23891-6, 20/03780-0)

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

CANDIDO, VITOR FIDALGO; MATUSALEM, FILIPE; DE KONING, MAURICE. Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems. Journal of Chemical Physics, v. 158, n. 6, p. 10-pg., 2023-02-14. (20/06896-0, 18/16572-7, 16/23891-6, 13/08293-7)

RIBEIRO, LARA K.; ASSIS, MARCELO; LIMA, LAIS R.; COELHO, DYOVANI; GONCALVES, MARIANA O.; PAIVA, ROBERT S.; MORAES, LEONARDO N.; ALMEIDA, LAUANA F.; LIPSKY, FELIPE; SAN-MIGUEL, MIGUEL A.; et al. Bioactive Ag3PO4/Polypropylene Composites for Inactivation of SARS-CoV-2 and Other Important Public Health Pathogens. Journal of Physical Chemistry B, v. 125, n. 38, p. 10866-10875, SEP 30 2021. (13/07296-2, 16/23891-6, 17/11986-5, 16/13423-5, 17/26105-4, 17/07711-0)

SOFFIATI, GABRIELA; BOTT-NETO, JOSE L.; YUKUHIRO, VICTOR Y.; PIRES, CLEO T. G. V. M. T.; LIMA, CARLOS C.; ZANATA, CINTHIA R.; BIRDJA, YUVRAJ Y.; KOPER, MARC T. M.; SAN-MIGUEL, MIGUEL A.; FERNANDEZ, PABLO S.. Electrooxidation of C-4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study. Journal of Physical Chemistry C, v. 124, n. 27, p. 14745-14751, JUL 9 2020. (16/23891-6, 13/07296-2, 18/20952-0, 19/07449-0)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Non-equilibrium free-energy calculation of phase-boundaries using LAMMPS. COMPUTATIONAL MATERIALS SCIENCE, v. 207, p. 10-pg., 2022-05-01. (13/08293-7, 15/26434-2, 17/26105-4, 10/16970-0, 16/23891-6, 19/26088-8, 21/03224-3)

RIBEIRO, INGRID DE ALMEIDA; DE KONING, MAURICE; MOLINERO, VALERIA. Is It Possible to Follow the Structural Evolution of Water in "No-Man's Land" Using a Pulsed-Heating Procedure?. Journal of Physical Chemistry Letters, v. 13, n. 4, p. 5-pg., 2022-02-03. (16/23891-6, 13/08293-7)

CHAVES, ANDERSON S.; ANTONELLI, ALEX; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. Physical Review B, v. 102, n. 12, SEP 11 2020. (19/26088-8, 15/26434-2, 18/01274-0, 17/26105-4, 16/23891-6)

FRUTUOSO BARRIONUEVO, MANOEL VICTOR; ANDRES, JUAN; SAN-MIGUEL, MIGUEL ANGEL. A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic Pt13-nNin (N=0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction. RONTIERS IN CHEMISTR, v. 10, p. 11-pg., 2022-03-25. (17/26105-4, 13/07296-2, 16/23891-6)

CABRAL, L.; MACEDO, W. A. A.; DA SILVA, E. Z.. Evolution of the Fe-Co magnetism and magnetic proximity effects in alternate Fe/Co monolayers on nonmagnetic Cu3Au(001). PHYSICAL REVIEW B, v. 106, n. 21, p. 12-pg., 2022-12-23. (17/26105-4, 16/23891-6, 13/07296-2, 18/20729-9)

MATUSALEM, FILIPE; REGO, JESSICA SANTOS; DE KONING, MAURICE. Plastic deformation of superionic water ices. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, v. 119, n. 45, p. 8-pg., 2022-11-08. (20/06896-0, 16/23891-6, 13/08293-7)

DE KONING, MAURICE; CAI, WEI; CAZORLA, CLAUDIO; BORONAT, JORDI. Absence of Off-Diagonal Long-Range Order in hcp 4He Dislocation Cores. Physical Review Letters, v. 130, n. 1, p. 6-pg., 2023-01-06. (16/23891-6, 13/08293-7)

ASSIS, MARCELO; DE FOGGI, CAMILA CRISTINA; TEODORO, VINICIUS; DE CAMPOS DA COSTA, JOAO PAULO; SILVA, CARLOS EDUARDO; ROBELDO, THAIANE; CAPERUCCI, PRISCILA FERNANDA; VERGANI, CARLOS EDUARDO; BORRA, RICARDO CARNEIRO; SORRIBES, IVAN; et al. Surface-dependent photocatalytic and biological activities of Ag2CrO4: Integration of experiment and simulation. Applied Surface Science, v. 545, APR 15 2021. (13/07296-2, 19/01732-1, 17/12594-3, 16/23891-6, 19/13507-2)

BUENO, OTTO MAO VARGAS MACHUCA; HERRERA, CHRISTIAN LEONARDO; BERTRAN, CELSO APARECIDO; SAN-MIGUEL, MIGUEL ANGEL; LOPES, JOAO HENRIQUE. An experimental and theoretical approach on stability towards hydrolysis of triethyl phosphate and its effects on the microstructure of sol-gel-derived bioactive silicate glass. Materials Science & Engineering C-Materials for Biological Applications, v. 120, JAN 2021. (13/07296-2, 10/05394-9, 16/23891-6)

GOUVEIA, AMANDA F.; GRACIA, LOURDES; LONGO, ELSON; SAN-MIGUEL, MIGUEL A.; ANDRES, JUAN. Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments. COMPUTATIONAL MATERIALS SCIENCE, v. 188, FEB 15 2021. (16/23891-6, 13/07296-2, 19/01732-1)

SILVEIRA LACERDA, LUIS HENRIQUE; DE LAZARO, SERGIO RICARDO. Density Functional Theory investigation of rhombohedral multiferroic oxides for photocatalytic water splitting and organic photodegradation. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, v. 400, p. 17-pg., 2020-09-01. (20/03780-0, 16/23891-6)

GOUVEIA, A. F.; ROCA, R. A.; MACEDO, N. G.; CAVALCANTE, L. S.; LONGO, E.; SAN-MIGUEL, M. A.; ALTOMARE, A.; DA SILVA, G. S.; ANDRES, J.. Ag2WO4 as a multifunctional material: Fundamentals and progress of an extraordinarily versatile semiconductor. JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, v. 21, p. 29-pg., 2022-11-18. (19/01732-1, 16/23891-6, 17/26105-4, 13/07296-2, 17/19548-7)

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

FACCIN, GIOVANI M.; PEREIRA, ZENNER S.; DA SILVA, E. Z.. How Crystallization Affects the Oriented Attachment of Silver Nanocrystals. Journal of Physical Chemistry C, v. 125, n. 12, p. 6812-6820, APR 1 2021. (17/26105-4, 13/07296-2, 16/23891-6)

DEZOTTI, YURI; BARRIONUEVO, MANOEL VICTOR FRUTUOSO; SILVA, INGRID FERNANDES; RIBEIRO, MARCOS ANTONIO; ANEZ, RAFAEL; STUMPF, HUMBERTO OSORIO; SAN-MIGUEL, MIGUEL ANGEL; BARROS, WDESON PEREIRA. Experimental and theoretical studies of a pyridylvinyl(benzoate) based coordination polymer structure. CrystEngComm, v. 23, n. 46, OCT 2021. (16/23891-6, 13/07296-2, 20/09280-0, 17/26105-4, 18/22770-6)

TEIXEIRA, MAYARA MONDEGO; GOUVEIA, AMANDA FERNANDES; DE SOUSA, ALEXSANDRO GAMA; DA SILVA, LUIS FERNANDO; DE OLIVEIRA, REGIANE CRISTINA; SAN-MIGUEL, MIGUEL A.; LI, MAXIMO SIU; LONGO, ELSON. Unraveling the Photoluminescence Properties of the Sr10V6O25 Structure through Experimental and Theoretical Analyses. Journal of Physical Chemistry C, v. 124, n. 27, p. 14446-14458, JUL 9 2020. (13/07296-2, 16/23891-6, 19/01732-1)

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

TEODORO, VINICIUS; GOUVEIA, AMANDA FERNANDES; MACHADO, THALES RAFAEL; TRENCH, ALINE BARRIOS; JACOMACI, NATALIA; ASSIS, MARCELO; MARQUES, GILMAR EUGENIO; TEODORO, MARCIO DALDIN; SAN-MIGUEL, MIGUEL ANGEL; ANDRES, JUAN; et al. Connecting morphology and photoluminescence emissions in beta-Ag2MoO4 microcrystals. CERAMICS INTERNATIONAL, v. 48, n. 3, p. 3740-3750, FEB 1 2022. (13/07296-2, 17/26105-4, 16/23891-6)

TRANQUILIN, R. L.; LOVISA, L. X.; ALMEIDA, C. R. R.; PASKOCIMAS, C. A.; LI, M. S.; OLIVEIRA, M. C.; GRACIA, L.; ANDRES, J.; LONGO, E.; MOTTA, F. V.; et al. Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Connputation. Journal of Physical Chemistry C, v. 123, n. 30, p. 18536-18550, AUG 1 2019. (16/23891-6, 13/07296-2)

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

SANTIAGO, A. A. G.; NETO, N. F. ANDRADE; LONGO, E.; PASKOCIMAS, C. A.; MOTTA, F. V.; BOMIO, M. R. D.. Fast and continuous obtaining of Eu3+ doped CeO2 microspheres by ultrasonic spray pyrolysis: characterization and photocatalytic activity. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, v. 30, n. 12, p. 11508-11519, JUN 2019. (16/23891-6, 13/07296-2)

CAJAHUARINGA, SAMUEL; ANTONELLI, ALEX. Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation. Journal of Chemical Physics, v. 149, n. 6, AUG 14 2018. (16/23891-6, 10/16970-0)

DA SILVA, EDISON Z.; FACCIN, GIOVANI M.; MACHADO, THALES R.; MACEDO, NADIA G.; DE ASSIS, MARCELO; MAYA-JOHNSON, SANTIAGO; SCZANCOSKI, JULIO C.; ANDRES, JUAN; LONGO, ELSON; SAN-MIGUEL, MIGUEL A.. Connecting Theory with Experiment to Understand the Sintering Processes of Ag Nanoparticles. Journal of Physical Chemistry C, v. 123, n. 17, p. 11310-11318, MAY 2 2019. (16/23891-6, 13/07296-2)

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

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

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

DE KONING, MAURICE; CAI, WEI. Dislocation-position fluctuations in solid He-4 as collective variables in a quantum crystal. NPJ QUANTUM MATERIALS, v. 7, n. 1, p. 7-pg., 2022-12-27. (13/08293-7, 16/23891-6)

CABRAL, L.; ANDRES, J.; MACHADO, T. R.; PICININ, A.; RINO, J. P.; LOPEZ-RICHARD, V.; LONGO, E.; GOUVEIA, A. F.; MARQUES, G. E.; DA SILVA, E. Z.; et al. Evidence for the formation of metallic In after laser irradiation of InP. Journal of Applied Physics, v. 126, n. 2, JUL 14 2019. (14/19142-2, 16/23891-6, 13/07296-2)

ANDRADE, ALANA O. C.; LACERDAB, LUIS HENRIQUE DA SILVEIRA; LAGE, M. M.; SHARMA, SURENDER K.; DA COSTA, M. E. H. MAIA; ALVES, ODIVALDO C.; SANTOS, EVELYN C. S.; DOS SANTOS, C. C.; DE MENEZES, A. S.; SAN-MIGUEL, MIGUEL ANGEL; et al. Enhanced photocatalytic activity of BiOBr/ZnWO4 heterojunction: A combined experimental and DFT-based theoretical approach. Optical Materials, v. 138, p. 11-pg., 2023-03-28. (16/23891-6, 17/26105-4, 13/07296-2, 20/03780-0)

LACERDA, LUIS HENRIQUE DA SILVEIRA; DE LAZARO, SERGIO RICARDO. A broad theoretical investigation ofR-3,R3c, andR-3cpolymorphs of FeCrO₃. Journal of the American Ceramic Society, v. 103, n. 10, p. 12-pg., 2020-06-15. (16/23891-6, 20/03780-0)

REGO, JESSICA SANTOS; MIRANDA, CAETANO RODRIGUES; DE KONING, MAURICE. Effects of Ca2+ -> Mg2+ substitution on the properties of cementitious tobermorite. PHYSICAL REVIEW MATERIALS, v. 6, n. 6, p. 15-pg., 2022-06-29. (20/06896-0, 16/23891-6, 13/08293-7)

FERNANDES GOUVEIA, AMANDA; ASSIS, MARCELO; RIBEIRO, LARA KELLY; BRANDAO LIMA, ALINE ESTEFANY; GOMES, EDUARDO DE OLIVEIRA; SOUZA, DANIELE; GALVAO, YARA GOBATO; VIANA ROSA, IEDA LUCIA; DA LUZ, GERALDO EDUARDO; GUILLAMON, EVA; et al. Photoluminescence emissions of Ca1_xWO4:xEu3+: Bridging between experiment and DFT calculations. JOURNAL OF RARE EARTHS, v. 40, n. 10, p. 8-pg., 2022-10-01. (17/26105-4, 16/23891-6, 13/07296-2, 19/01732-1)

BUENO, O. V. M.; SAN-MIGUEL, M. A.; DA SILVA, E. Z.. Ethanol Oxidation Reaction Mechanism on Gold Nanowires from Density Functional Theory. ChemPhysChem, v. N/A, p. 11-pg., 2022-12-13. (17/26105-4, 16/23891-6, 13/07296-2, 20/11815-9)

SOFFIATI, GABRIELA; YUKUHIRO, VICTOR Y.; RAJU, SWATHI P.; DE SOUZA, MATHEUS B. C.; MARQUEZINI, LEONARDO; DA SILVA, EDISON Z.; FERNANDEZ, PABLO S.; SAN-MIGUEL, MIGUEL A.. Electro-Oxidation of Polyols on Bi-Modified Pt in Acidic Media (HCl (TM) O-4). Understanding Activity and Selectivity Trends. CHEMCATCHEM, v. N/A, p. 13-pg., 2023-04-07. (17/11986-5, 17/26105-4, 16/23891-6, 20/04431-0, 13/07296-2, 16/01365-0)

TEIXEIRA, GUILHERMINA FERREIRA; SELEGHINI, HEITOR SECCO; BASTOS, WAGNER BENICIO; JACOMACI, NATALIA; STOJADINOVIC, BOJAN; DOHCEVIC-MITROVIC, ZORANA; COLMATI, FLAVIO; SAN-MIGUEL, MIGUEL ANGEL; LONGO, ELSON; ZAGHETE, MARIA APARECIDA. On the coexistence of ferroelectric and antiferroelectric polymorphs in NaNbO3 fibers at room temperature. JOURNAL OF MATERIALS CHEMISTRY C, v. 11, n. 16, p. 10-pg., 2023-04-17. (16/23891-6, 13/07296-2, 17/10819-8, 17/26105-4)

BUENO, OTTO V. M.; BENITEZ, J. J.; SAN-MIGUEL, MIGUEL A.. Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations. Journal of Molecular Modeling, v. 26, n. 10, p. 10-pg., 2020-09-24. (16/23891-6, 13/07296-2)

DE SOUSA, P. B.; GOUVEIA, A. F.; SCZANCOSKI, J. C.; NOGUEIRA, I. C.; LONGO, E.; SAN-MIGUEL, M. A.; CAVALCANTE, L. S.. Electronic structure, optical and sonophotocatalytic properties of spindle-like CaWO4 microcrystals synthesized by the sonochemical method. Journal of Alloys and Compounds, v. 855, p. 9-pg., 2021-02-25. (16/23891-6, 13/07296-2, 19/01732-1)

CHAVES, ANDERSON S.; ANTONELLI, ALEX; LARSON, DANIEL T.; KAXIRAS, EFTHIMIOS. Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation. PHYSICAL REVIEW B, v. 102, n. 12, p. 6-pg., 2020-09-11. (19/26088-8, 18/01274-0, 17/26105-4, 16/23891-6, 15/26434-2)

PEREIRA, ZENNER S.; DA SILVA, EDISON Z.. Spontaneous Symmetry Breaking in Cyclo[18]Carbon. Journal of Physical Chemistry A, v. 124, n. 6, p. 6-pg., 2020-02-13. (16/23891-6, 13/07296-2)

Patente(s) depositada(s) como resultado deste projeto de pesquisa