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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, SEP 2016. Citações Web of Science: 2. (13/08293-7, 11/19924-2, 13/14065-7, 10/16970-0, 12/17562-9)
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. Citações Web of Science: 0. (14/19142-2, 16/23891-6, 13/07296-2)
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. Citações Web of Science: 2. (13/07296-2, 16/23891-6)
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. Citações Web of Science: 0. (10/16970-0, 16/23891-6, 13/08293-7)
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. Citações Web of Science: 1. (10/16970-0, 16/23891-6)
GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; MELENDEZ, JUAN J.. Insights into the thermoelectric properties of SnSe from ab initio calculations. Physical Chemistry Chemical Physics, v. 19, n. 20, p. 12804-12815, MAY 28 2017. Citações Web of Science: 20. (13/08293-7, 13/14065-7)
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. Citações Web of Science: 0. (16/23891-6, 14/10294-4, 13/08293-7)
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. Citações Web of Science: 0. (16/23891-6, 13/07296-2)
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. Citações Web of Science: 1. (13/08293-7, 16/23891-6)
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. Citações Web of Science: 0. (19/26088-8, 15/26434-2, 18/01274-0, 17/26105-4, 16/23891-6)
SAN-MIGUEL, MIGUEL A.; AMORIM, EDGARD P. M.; DA SILVA, E. Z.. NiAl(110) Surface as a Template for Growing Transition Metal Linear Atomic Chains: A DFT Investigation. Journal of Physical Chemistry C, v. 119, n. 5, p. 2456-2461, FEB 5 2015. Citações Web of Science: 2. (10/16970-0, 13/02032-7)
SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; ZANNETTI, SONIA M.; CILENSE, MARIO; FABBRO, MARIA T.; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles. Nanotechnology, v. 27, n. 22, JUN 3 2016. Citações Web of Science: 17. (13/07296-2, 12/14468-1, 10/16970-0, 08/57872-1)
PEREIRA, WYLLAMANNEY DA SILVA; ANDRES, JUAN; GRACIA, LOURDES; SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; LONGO, ELSON; LONGO, VALERIA M.. Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights. Physical Chemistry Chemical Physics, v. 17, n. 7, p. 5352-5359, 2015. Citações Web of Science: 31. (13/07296-2, 13/02032-7, 10/16970-0, 12/14468-1)
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RIBEIRO, INGRID DE ALMEIDA; DE KONING, MAURICE. Non-Newtonian flow effects in supercooled water. PHYSICAL REVIEW RESEARCH, v. 2, n. 2, APR 6 2020. Citações Web of Science: 0. (13/08293-7, 16/23891-6)
GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, A.. Estimating carrier relaxation times in the Ba8Ga16Ge30 clathrate in the extrinsic regime. Physical Chemistry Chemical Physics, v. 19, n. 4, p. 3010-3018, 2017. Citações Web of Science: 5. (13/08293-7, 13/14065-7)
OEIRAS, R. Y.; DA SILVA, E. Z.. Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies. Journal of Chemical Physics, v. 140, n. 13, APR 7 2014. Citações Web of Science: 6. (10/16970-0)
GONZALEZ-ROMERO, ROBERT L.; ANTONELLI, ALEX; CHAVES, ANDERSON S.; MELENDEZ, JUAN J.. Ultralow and anisotropic thermal conductivity in semiconductor As2Se3. Physical Chemistry Chemical Physics, v. 20, n. 3, p. 1809-1816, JAN 21 2018. Citações Web of Science: 6. (15/26434-2, 13/08293-7, 13/14065-7)
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NASCIMENTO, A. P. F.; SAN-MIGUEL, MIGUEL A.; DA SILVA, E. Z.. Unveiling the origin of oxygen atomic impurities in Au nanowires. Physical Review B, v. 89, n. 8, FEB 20 2014. Citações Web of Science: 4. (10/16970-0)
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. Citações Web of Science: 0. (16/23891-6, 13/07296-2, 18/20952-0, 19/07449-0)
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. Citações Web of Science: 0. (13/07296-2, 16/23891-6, 20/03780-0)
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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. Citações Web of Science: 0. (16/23891-6, 20/03780-0)
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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. Citações Web of Science: 0. (16/23891-6, 13/07296-2)
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. Citações Web of Science: 0. (13/07296-2, 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. Citações Web of Science: 0. (16/23891-6, 20/03780-0)
SANTOS-FLOREZ, PEDRO ANTONIO; DE KONING, MAURICE. Nonequilibrium processes in repulsive binary mixtures. Journal of Chemical Physics, v. 152, n. 23, JUN 21 2020. Citações Web of Science: 0. (16/23891-6, 13/08293-7)
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. Citações Web of Science: 0. (19/18656-6, 13/07296-2, 16/23891-6)
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. Citações Web of Science: 0. (16/23891-6, 13/07296-2, 18/20952-0, 19/07449-0)
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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. Citações Web of Science: 0. (16/23891-6, 13/08293-7)
CHAVES, ANDERSON S.; GONZALEZ-ROMERO, ROBERT LUIS; MELENDEZ, JUAN J.; ANTONELLI, ALEX. Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe. Physical Chemistry Chemical Physics, v. 23, n. 2, p. 900-913, JAN 14 2021. Citações Web of Science: 0. (15/26434-2, 13/08293-7, 19/26088-8, 16/23891-6, 17/26105-4, 10/16970-0)
NASCIMENTO, A. P. F.; SAN-MIGUEL, MIGUEL A.; DA SILVA, E. Z.. Unveiling the origin of oxygen atomic impurities in Au nanowires. Physical Review B, v. 89, n. 8, FEB 20 2014. Citações Web of Science: 4. (10/16970-0)
OEIRAS, R. Y.; DA SILVA, E. Z.. Bond length and electric current oscillation of long linear carbon chains: Density functional theory, MpB model, and quantum spin transport studies. Journal of Chemical Physics, v. 140, n. 13, APR 7 2014. Citações Web of Science: 6. (10/16970-0)
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. Citações Web of Science: 0. (16/23891-6, 13/07296-2)