Computer modeling of condensed matter

• Grant number: 16/23891-6
• Support Opportunities: Research Projects - Thematic Grants
• Start date: October 01, 2017
• End date: September 30, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Alex Antonelli
• Grantee: Alex Antonelli
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Pesquisadores principais: Edison Zacarias da Silva ; Maurice de Koning ; Miguel Angel San Miguel Barrera
• Associated research grant(s): 18/22770-6 - Nanoalloys of Ag-Bi, Ag-In, and Bi-In and their photocatalytic properties, AV.EXT; 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster, AP.EMU
• Associated scholarship(s): 20/11815-9 - Catalysis in metallic nanowires and surfaces, BP.PD; 20/06896-0 - Atomistic modeling of the condensed phases of water, BP.PD; 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential, BP.PD; + associated scholarships 19/26088-8 - Study of doping effects in As2Se3 and As2S3 from first-principles calculations, BP.PD; 19/01732-1 - Photocatalytic activity of multifunctional semiconductors: influence of morphology and electron injection, BP.PD; 18/20729-9 - Formation of Ag Nanoparticles by Laser Irradiation: An ab inicio Investigation, BP.PD; 18/16572-7 - Simulation of rare events using nonequilibrium processes, BP.DD - associated scholarships

Abstract

Nowadays, computer simulations are much more than a simple auxiliary tool in Physics and have become a new and independent form of investigation and understanding of physical phenomena. We formed a group of experienced researchers, Prof. Maurice de Koning, Prof. Edison Zacarias da Silva, Prof. Alex Antonelli, of the Instituto de Física Gleb Wataghin of Unicamp, and Prof. Miguel San Miguel of the Instituto de Química of UNICAMP, who have been working actively in the use of computer simulations for the study of structural, electronic, dynamic and thermodynamic properties of complex and nanostructured materials. In our research we use various techniques that are the state of the art for these studies, from formulations of first principles that are based on the Density Functional Theory (DFT), as well as molecular dynamics and also classical and quantum Monte Carlo methods. All these methods require increasing computational capacity. In the last 5 years, our research has been carried out using the computational cluster acquired through previous aid obtained from FAPESP, mainly the thematic project (Process No. 2010/16970-0), which we obtained in April 2011. This equipment is already outdated and several of its components are presenting faults that in the near future will represent a serious reduction of the computational power of the equipment, since several of these components are no longer manufactured and cannot be replaced. The main goal of this project is to acquire new computational cluster so that we can continue our research within a high level of international competitiveness. In addition, this request includes the replacement of personal computers, which are essential for the analysis of the results of computer simulations, as well as the dissemination of our results through scientific articles and participation in scientific conferences. (AU)

Scientific publications

(85)

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

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)

Filed patent(s) as a result of this research project