CINE: desenvolvimento computacional de materiais utilizando simulações atomísticas, meso-escala, multi-física e inteligência artificial para aplicações energéticas

• Processo: 17/11631-2
• Modalidade de apoio: Auxílio à Pesquisa - Programa Centros de Pesquisa em Engenharia
• Vigência: 01 de agosto de 2018 - 31 de julho de 2028
• Área do conhecimento: Ciências Exatas e da Terra - Química - Físico-química
• Convênio/Acordo: BG E&P Brasil (Grupo Shell)
• Pesquisador responsável: Juarez Lopes Ferreira da Silva
• Beneficiário: Juarez Lopes Ferreira da Silva
• Instituição Sede: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brasil
• Empresas Sedes: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC); BG E&P Brasil Ltda
• Município: São CarlosRio de Janeiro
• Pesquisadores principais: Eudes Eterno Fileti ; Kaline Rabelo Coutinho ; Marcos Gonçalves Quiles
• Pesquisadores associados: Adriano Mesquita Alencar ; André Carlos Ponce de Leon Ferreira de Carvalho ; Antonio Gustavo Sampaio de Oliveira Filho ; Ataualpa Albert Carmo Braga ; Cedric Rocha Leão ; Gustavo Enrique de Almeida Prado Alves Batista ; Gustavo Troiano Feliciano ; Kaline Rabelo Coutinho ; Leonardo José Amaral de Siqueira ; Luis Gustavo Dias ; Marcos Gonçalves Quiles ; Matheus Paes Lima ; Ricardo Paupitz Barbosa dos Santos ; Ronaldo Cristiano Prati ; Victor Lopez Richard
• Auxílios(s) vinculado(s): 18/21401-7 - EMU concedido no processo 2017/11631-2: cluster computacional de alto desempenho - ENIAC, AP.EMU
• Bolsa(s) vinculada(s): 24/13795-6 - Desenvolvimento e Implementação de Métodos de Aumento de Dados para Modelos Preditivos e Generativos em Química e Ciências de Materiais, BP.IC; 24/10655-9 - Efeito das Distorções Estruturais em Antiperovskitas para Aplicações em Novas Energias., BP.IC; 23/15357-3 - Seleção de Materiais de Baixo Custo para Produção de Hidrogênio por Meio de Eletrólise, BP.DR; + mais bolsas vinculadas 23/12824-0 - Triagem de Catalisadores para a Separação Eletroquímica da Água com Base em Técnicas Computacionais para o Design de Materiais, BP.PD; 23/17435-1 - Desenvolvimento de Modelos Generativos de Aprendizado de Máquina para Design de Materiais para Aplicações Fotovoltaicas, BP.PD; 22/06925-5 - Investigação teórica de moléculas quirais nas propriedades fisico-químicas de perovskitas híbridas, BP.MS; 21/05728-9 - Investigação teórica de clusters de metais de transição com suporte em materiais 2D como candidatos a catalisadores para a redução de CO2, BP.DD; 21/08852-2 - Predição de propriedades moleculares com alta acurácia: uma abordagem via aprendizado semi-supervisionado, BP.DR; 21/05697-6 - Investigação Ab Initio das propriedades mecânicas, estruturais, energéticas e eletrônicas de fosfatos de cálcio na fase de bulk com dopantes substitucionais, BP.IC; 21/03357-3 - Estudo computacional da conversão de metano em novos produtos utilizando catalisadores com base em óxido de cério, BP.DR; 20/07715-9 - Captura de CO2 por materiais híbridos sob potencial elétrico, BP.IC; 20/10532-3 - Estudo das propriedades estruturais e energéticas de nanoligas formadas por CeO2-ZrO2 via cálculos de dinâmica molecular, BP.IC; 19/23681-0 - De métodos ab initio até o contínuo para a busca de materiais para baterias de sódio-íon, BP.PD; 20/05329-4 - Seleção de moléculas representativas via aprendizado de máquina, BP.IC; 20/01187-0 - Estudo teórico de captura de CO2 em materiais porosos: ZIF-78 e similares, BP.IC; 20/05337-7 - Ativação de metano sobre nanoclusters de óxido de zircônio, BP.IC; 20/03471-8 - Estudo Ab initio dás propriedades estruturais, eletrônicas e energéticas dós compostos formados em ânodos de baterias de sódio, BP.IC; 19/26481-1 - Estudo ab initio de nanoligas de cobre e zinco protegidos por ligantes, BP.IC; 19/05561-7 - Simulações Mutiescala Aplicadas à Redução do CO2 em Nanopartículas Metálicas: Efeitos de Tamanho das Nanopartículas e Concentração de Adsorvatos, BP.PD; 19/08465-9 - Estudos teóricos de captura de CO2 em gás atmosférico por nanopartículas porosas, BP.MS; 19/07656-5 - Eletrólitos water-in-salt para aplicações em supercapacitores: valência, tamanho e simetria dos ânions, BP.IC; 18/16801-6 - Materiais baseados em perovskitas para fotovoltaicos: desde pontos quânticos até cristais, BP.PD; 18/17462-0 - Estudo ab initio da atividade catalítica de dicalcogenetos de tungstênio bidimensionais na redução de CO2, BP.IC; 18/17460-8 - Investigação das propriedades eletrônicas dos materiais MQx (m = Cu, AG; q = s, se, te; x = 0.0 - 2.0) através de cálculos de Teoria do Funcional da Densidade, BP.IC; 18/14574-2 - Invertigação ab initio das propriedades físico-químicas de nanoflocos de PtS2 em função do tamanho, BP.IC; 18/11152-0 - Desenvolvimento de catalisadores para conversão direta de metano em metanol: uma investigação ab initio utilizando a da Teoria Funcional da Densidade, BP.PD - menos bolsas vinculadas
• Assunto(s): Fotoquímica Metanol Dinâmica dos fluidos Armazenamento de energia Hidrocarbonetos Algoritmos Nanocatálise Catalisadores Perovskita
• Palavra(s)-Chave do Pesquisador: algorithmos | aprendizado de máquina | Baterias | Células solares | Dinâmica Molecular | electro-catalisadores | electrodos | eletrólitos | Hidrogênio verde | Inteligência artificial | líquidos iônicos | materiais bi-dimensionais | Meso-escala | mineração de dados | Multi-física | nanoligas | novos materiais | Perovskitas | processamento de linguagem natural | Química Quântica | reações químicas | supercapacitores | Computational Physics, Chemistry, and Material Science
• Publicação FAPESP: https://media.fapesp.br/bv/uploads/pdfs/fapesp_uk_SyrovQx_162_163.pdf

Resumo

Grande parte da energia consumida no mundo é derivada direta ou indiretamente da queima de combustíveis fósseis à base de carbono, que também é matéria-prima para uma extensa cadeia de produtos. A queima de combustíveis fósseis à base de carbono está diretamente ligada ao aumento da concentração de CO2 na atmosfera, que é uma das fontes que contribuem para o aquecimento global junto com o CH4. Portanto, para minimizar os problemas futuros para o nosso mundo, existem várias ações em todo o mundo para identificar soluções em larga escala para alcançar a sociedade moderna de CO2 líquido, ou seja, a transição energética para um mundo sustentável. Várias iniciativas diferentes têm sido investigadas, nomeadamente, (i) captura, utilização e armazenamento de carbono, (ii) aumento da produção de energia elétrica através de fontes de energia renováveis como a fotovoltaica, eólica, etc, (iii) desenvolvimento de biocombustíveis alternativos, que podem substituir combustíveis à base de carbono para aplicações específicas, (iv) eletrificação de automóveis para transporte, (v) desenvolvimento de transportadores de energia alternativa, por exemplo, H2, NH3, etc, que podem ser usados para transportar energia de um lugar para outro no mundo, bem como combustíveis para diversas aplicações. Portanto, existem vários esforços de pesquisa em todo o mundo para acelerar a transição energética. A proposta inicial para os primeiros cinco anos do programa de Ciência e Química de Materiais Computacionais do CINE era composta por 9 subprojetos, que foram reorganizados em 5 subprojetos de acordo com o comitê de seleção da FAPESP-Shell em 2018. Diversos progressos foram realizados nos 5 sub-projectos, que resultaram em mais de 100 publicações em revistas de grande qualidade, vários alunos de mestrado e doutoramento concluíram suas pós-graduações, vários pós-doutorados concluíram os seus projetos, divulgação científica para o público em geral para aumentar a consciência sobre a importância da transição energética rumo a um mundo com emissões líquidas zero de CO2. Informações específicas e detalhadas estão resumidas nos 4 relatórios científicos, que foram aprovados pela FAPESP. As atividades científicas do CINE foram revisadas para a segunda fase do CINE (2023-2028), o que implicou em alterações no programa computacional. Por exemplo, mudamos o nome do projeto para Design de Materiais Computacionais com base em Simulações Atomísticas, Meso-escala, Multi-física e Inteligência Artificial para Aplicações Energéticas (abreviado por CMD), que é separado em dois subprogramas, a saber, (i) química atomística, meso-escala, multi-física e (ii) inteligência artificial, ou seja, o novo programa tem como objetivo combinar química atomística e inteligência artificial para melhorar o design de materiais. Além disso, dois tópicos de pesquisa foram excluídos de nosso programa anterior, a saber, CH4 e CO2. O programa CMD será composto por 6 subprojetos: 1. Materiais de Conversão de Energia para Aplicações Fotovoltaicas -- Perovskitas e Materiais Bidimensionais Emergentes. 2. Materiais para Produção de Hidrogênio Verde via Eletrolisadores - Catalisadores de Átomo Único, Nanoligas e Bidimensionais. 3. Materiais para supercapacitores e baterias de íons: desde eletrólitos, eletrodos, interfaces e simulações de dispositivos. 4. Comportamento Mesoscópico e Macroscópico de Materiais em Dispositivos de Armazenamento de Energia - Fratura de Eletrodos, Modelos de Crescimento Interfásico de Eletrólitos Sólidos e Microestruturas. 5. Design de Materiais Baseado em Inteligência Artificial - Design Inverso, Aprendizagem Ativa, Campos de Força de Aprendizagem de Máquina e Desenvolvimento de Ferramentas. 6. Descoberta de Conhecimento e Diagnóstico Orientado a Dados em Dispositivos - Modelos de Linguagem, Classificação Automática de Literatura, Monitoramento de Saúde em Dispositivos de Armazenamento de Energia eólica. (AU)

Publicações científicas

(128)

(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)

ALMEIDA, ALEXANDRE B.; BULDYREV, V, SERGEY; ALENCAR, ADRIANO M.; GIOVAMBATTISTA, NICOLAS. How Small Is Too Small for the Capillarity Theory?. Journal of Physical Chemistry C, v. 125, n. 9, SI, p. 5335-5348, MAR 11 2021. (17/11631-2)

MOUNSSEF JR, BASSIM; DE ALCANTARA MORAIS, SARA FIGUEIREDO; DE LIMA BATISTA, ANA PAULA; DE LIMA, LUCAS WELINGTON; BRAGA, ATAUALPA A. C.. DFT study of H-2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach. Physical Chemistry Chemical Physics, MAR 2021. (17/11631-2, 15/01491-3, 14/25770-6)

CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; DA SILVA, AUGUSTO C. H.; GUEDES-SOBRINHO, DIEGO; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2. Journal of Physical Chemistry C, v. 122, n. 47, p. 27059-27069, NOV 29 2018. (17/11631-2, 17/09077-7)

VEQUI-SUPLICY, CINTIA C.; OROZCO-GONZALEZ, YOELVIS; LAMY, M. TERESA; CANUTO, SYLVIO; COUTINHO, KALINE. A new interpretation of the absorption and the dual fluorescence of Prodan in solution. Journal of Chemical Physics, v. 153, n. 24, DEC 28 2020. (06/55513-9, 12/15161-7, 14/50983-3, 10/08365-0, 17/11631-2)

PAULISTA NETO, ANTENOR J.; DA SILVA, DEBORA A. C.; GONCALVES, VANESSA A.; ZANIN, HUDSON; FREITAS, RENATO G.; FILETI, EUDES E.. An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method. Physical Chemistry Chemical Physics, v. 24, n. 5, p. 3280-3288, FEB 2 2022. (17/11631-2, 14/02163-7, 17/11958-1)

BRASIL, HENRIQUE; BITTENCOURT, ALBERT F. B.; YOKOO, KATHLEN C. E. S.; MENDES, PAULO C. D.; VERGA, LUCAS G.; ANDRIANI, KARLA F.; LANDERS, RICHARD; DA SILVA, JUAREZ L. F.; VALENCA, GUSTAVO P.. ynthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites rati. JOURNAL OF CATALYSIS, v. 404, p. 802-813, DEC 2021. (17/11631-2, 18/11152-0, 19/05561-7, 18/21401-7)

OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. b Initio Study of the C-O Bond Dissociation in CO2 Reduction by Redox and Carboxyl Routes on 3d Transition Metal System. Journal of Physical Chemistry C, v. 125, n. 48, p. 26296-26306, DEC 9 2021. (17/11631-2, 19/05561-7, 18/21401-7)

CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; SILVEIRA, JULIAN F. R. V.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. First-principles insights into the role of edges in the binding mechanisms of Au-4 clusters on MoSe2 nanoflakes. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, v. 126, FEB 2021. (18/21401-7, 17/11631-2, 17/09077-7)

BESSE, RAFAEL; SILVEIRA, V, JULIAN F. R.; JIANG, ZEYU; WEST, DAMIEN; ZHANG, SHENGBAI; DA SILVA, JUAREZ L. F.. Beyond the Anderson rule: importance of interfacial dipole and hybridization in van der Waals heterostructures. 2D MATERIALS, v. 8, n. 4, OCT 2021. (19/09276-5, 17/09077-7, 17/11631-2, 18/21401-7)

BITTENCOURT, ALBERT F. B.; MENDES, PAULO C. D.; VALENCA, GUSTAVO P.; DA SILVA, JUAREZ L. F.. Acid-base properties of hydroxyapatite(0001) by the adsorption of probe molecules: An ab initio investigation. PHYSICAL REVIEW MATERIALS, v. 5, n. 7, JUL 26 2021. (17/11631-2, 18/21401-7)

ZIBORDI-BESSE, LARISSA; VERGA, LUCAS G.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO2 nanoclusters. Physical Chemistry Chemical Physics, v. 22, n. 15, p. 8067-8076, APR 21 2020. (19/05561-7, 17/11631-2, 18/21401-7)

FREITAS, LUIS PAULO M.; ESPIRITO SANTO, ANDERSON A.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.; FELICIANO, GUSTAVO TROIANO. Steric and Electrostatic Effects on the Diffusion of CH4/CH3OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations. Langmuir, v. 37, n. 26, p. 8014-8023, JUL 6 2021. (19/23681-0, 17/11631-2, 18/21401-7)

SAMPAIO, ABNER M.; SILVEIRA, JULIAN F. R. V.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.; SIQUEIRA, LEONARDO J. A.. Adsorption of ionic liquids forming species on Ti(3)C(2)T(x )MXenes surfaces by first-principle calculations. FLATCHEM, v. 35, p. 14-pg., 2022-08-10. (19/18125-0, 17/11631-2, 18/21401-7)

DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. NEW JOURNAL OF CHEMISTRY, v. 43, n. 31, p. 12257-12263, AUG 21 2019. (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)

DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C.. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated CO2 to CO conversion. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 3, MAR 2020. (15/01491-3, 17/18238-4, 15/11714-0, 14/25770-6, 17/11631-2)

DA SILVA, DEBORA A. C.; PAULISTA NETO, ANTENOR J.; PASCON, ALINE M.; FILETI, EUDES E.; FONSECA, LEONARDO R. C.; ZANIN, HUDSON G.. Exploring doped or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors. Physical Chemistry Chemical Physics, v. 22, n. 7, p. 3906-3913, FEB 21 2020. (17/11631-2, 17/11958-1)

LEMOS PEREIRA, GUILHERME FERREIRA; PEREIRA, RAFAEL GUIMARAES; SALANNE, MATHIEU; AMARAL SIQUEIRA, LEONARDO JOSE. Molecular Dynamics Simulations of Ether-Modified Phosphonium Ionic Liquid Confined in between Planar and Porous Graphene Electrode Models. Journal of Physical Chemistry C, v. 123, n. 17, p. 10816-10825, MAY 2 2019. (17/11631-2)

CABRAL, LUIS; ARAGON, FERMIN H.; VILLEGAS-LELOVSKY, LEONARDO; LIMA, MATHEUS P.; MACEDO, WALDEMAR A. A.; DA SILVA, JUAREZ L. F.. Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness. ACS APPLIED MATERIALS & INTERFACES, v. 11, n. 1, p. 1529-1537, JAN 9 2019. (17/11631-2)

LOURENCO, TUANAN C.; EBADI, MAHSA; BRANDELL, DANIEL; DA SILVA, JUAREZ L. F.; COSTA, LUCIANO T.. Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study. Journal of Physical Chemistry B, v. 124, n. 43, p. 9648-9657, OCT 29 2020. (17/11631-2, 18/21401-7)

BASTOS, CARLOS M. O.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.; SIPAHI, GUILHERME M.. Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements. PHYSICAL REVIEW MATERIALS, v. 3, n. 4, APR 10 2019. (17/11631-2, 17/09077-7)

MENDES, PAULO C. D.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H-2 on transition-metal particles. Physical Chemistry Chemical Physics, v. 22, n. 16, p. 8998-9008, APR 28 2020. (18/21401-7, 17/11631-2)

ZIBORDI-BESSE, LARISSA; SEMINOVSKI, YOHANNA; ROSALINO, ISRAEL; GUEDES-SOBRINHO, DIEGO; DA SILVA, JUAREZ L. F.. Physical and Chemical Properties of Unsupported (MO2)(n) Clusters for M = Ti, Zr, or Ce and n=1-15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm. Journal of Physical Chemistry C, v. 122, n. 48, p. 27702-27712, DEC 6 2018. (17/11631-2)

MUCELINI, JOHNATAN; COSTA-AMARAL, RAFAEL; SEMINOVSKI, YOHANNA; DA SILVA, JUAREZ L. F.. Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zr-n on the CeO2(111) surface. Journal of Chemical Physics, v. 149, n. 24, DEC 28 2018. (17/11631-2, 14/02213-4)

OZORIO, MAILDE S.; OLIVEIRA, WILLIAN X. C.; SILVEIRA, JULIAN F. R. V.; NOGUEIRA, ANA FLAVIA; DA SILVA, JUAREZ L. F.. Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization. MATERIALS ADVANCES, v. 1, n. 9, p. 3439-3448, DEC 1 2020. (18/21401-7, 17/11631-2, 17/11986-5)

MENDES, PAULO C. D.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO2. Physical Chemistry Chemical Physics, v. 23, n. 10, p. 6029-6041, MAR 14 2021. (18/21401-7, 17/11631-2, 19/05561-7)

KHALID, MOHMMAD; FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; HATSHAN, MOHAMMAD RAFE; DA SILVA, JUAREZ L. F.; VARELA, HAMILTON; SHAHGALDI, SAMANEH. Facile synthesis of Ru nanoclusters embedded in carbonaceous shells for hydrogen evolution reaction in alkaline and acidic media. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, v. 929, p. 10-pg., 2023-01-04. (18/21401-7, 17/11631-2, 19/05561-7, 21/07129-5, 21/05728-9)

TORRES, ISRAEL S.; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. The Role of M3+Substitutional Doping (M = In, Sb, Bi) in the Passivation of the alpha-CsPbI3(100) Surface. Journal of Physical Chemistry C, v. N/A, p. 9-pg., 2023-01-23. (18/21401-7, 17/11631-2)

COLLACIQUE, MATHEUS N.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of the d-states on the adsorption and activation properties of CO2 on 3d, 4d, and 5d transition-metal clusters. Journal of Chemical Physics, v. 156, n. 12, p. 9-pg., 2022-03-28. (18/21401-7, 17/11631-2)

CEZAR, HENRIQUE M.; CANUTO, SYLVIO; COUTINHO, KALINE. Understanding the absorption spectrum of mesityl oxide dye in solvents of different polarities. JOURNAL OF MOLECULAR LIQUIDS, v. 307, JUN 1 2020. (14/50983-3, 17/11631-2)

ANDRIANI, KARLA FURTADO; MUCELINI, JOHNATAN; DA SILVA, JUAREZ L. F.. Methane dehydrogenation on 3d 13-atom transition-metal clusters: A density functional theory investigation combined with Spearman rank correlation analysis. FUEL, v. 275, SEP 1 2020. (18/21401-7, 18/11152-0, 17/11631-2)

DIAS, A. C.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites. Journal of Physical Chemistry C, v. 125, n. 35, SI, p. 19142-19155, SEP 9 2021. (18/21401-7, 17/11631-2)

DE AZEVEDO, LUIS CESAR; PINHEIRO, GABRIEL A.; QUILES, MARCOS G.; DA SILVA, JUAREZ L. F.; PRATI, RONALDO C.. Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 9, p. 4210-4223, SEP 27 2021. (17/11631-2)

GRIFFITH, M. A. R.; RUFO, S.; DIAS, ALEXANDRE C.; DA SILVA, JUAREZ L. F.. Enhancing topological Weyl Semimetals by Janus transition-metal dichalcogenides structures. COMPUTATIONAL MATERIALS SCIENCE, v. 218, p. 10-pg., 2022-12-29. (17/11631-2, 18/21401-7)

FIATES, JULIANE; RATOCHINSKI, RAFAEL H.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.; DIAS, LUIS G.. Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries. JOURNAL OF MOLECULAR LIQUIDS, v. 369, p. 12-pg., 2023-01-01. (17/11631-2, 18/21401-7, 19/23681-0)

BATISTA, KRYS E. A.; SOARES, MARINALVA D.; QUILES, MARCOS G.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Energy Decomposition to Access the Stability Changes Induced by CO Adsorption on Transition-Metal 13-Atom Clusters. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 5, p. 2294-2301, MAY 24 2021. (18/21401-7, 17/11631-2, 19/05561-7)

OZORIO, MAILDE S.; SRIKANTH, MALLADI; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI(3) perovskites. Physical Chemistry Chemical Physics, v. 23, n. 3, p. 2286-2297, JAN 21 2021. (17/11631-2, 18/16801-6, 17/09077-7, 18/21401-7)

FELICIO-SOUSA, PRISCILLA; MUCELINI, JOHNATAN; ZIBORDI-BESSE, LARISSA; ANDRIANI, KARLA F.; SEMINOVSKI, YOHANNA; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F.. Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15-nO30 nanoclusters. Physical Chemistry Chemical Physics, v. 21, n. 48, p. 26637-26646, DEC 28 2019. (18/11152-0, 17/11631-2)

PINHEIRO, GABRIEL A.; DA SILVA, JUAREZ L. F.; SOARES, MARINALVA D.; QUILES, MARCOS G.; GERVASI, O; MURGANTE, B; MISRA, S; GARAU, C; BLECIC, I; TANIAR, D; et al. A Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. COMPUTATIONAL SCIENCE AND ITS APPLICATIONS - ICCSA 2020, PT I, v. 12249, p. 13-pg., 2020-01-01. (17/11631-2, 16/23642-6, 18/21401-7)

SCALON, LUCAS; SZOSTAK, RODRIGO; ARAUJO, FRANCINEIDE L.; ADRIANI, KARLA F.; SILVEIRA, JULIAN F. R., V; OLIVEIRA, WILLIAN X. C.; DA SILVA, JUAREZ L. F.; OLIVEIRA, CAIO C.; NOGUEIRA, ANA FLAVIA. Improving the Stability and Efficiency of Perovskite Solar Cells by a Bidentate Anilinium Salt. JACS AU, v. 2, n. 6, p. 7-pg., 2022-06-27. (18/01669-5, 17/11631-2, 20/04406-5, 20/14451-8, 17/12582-5, 19/08257-7, 18/21401-7, 18/11152-0, 14/25770-6)

OZORIO, MAILDE S.; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)(6)cluster. Physical Chemistry Chemical Physics, v. 22, n. 25, p. 14099-14108, JUL 7 2020. (18/21401-7, 18/11152-0, 17/11631-2)

SCALON, LUCAS; FREITAS, FLAVIO SANTOS; MARQUES, FRANCISCO DAS CHAGAS; NOGUEIRA, ANA FLAVIA. Tiny spots to light the future: advances in synthesis, properties, and application of perovskite nanocrystals in solar cells. NANOSCALE, v. 15, n. 3, p. 35-pg., 2022-12-20. (17/11631-2, 18/21401-7, 20/04406-5)

SZOSTAK, RODRIGO; GONCALVES, AGNALDO DE SOUZA; FREITAS, JILIAN NEI DE; MARCHEZI, PAULO E.; ARAUJO, FRANCINEIDE LOPES DE; TOLENTINO, HELIO CESAR NOGUEIRA; TONEY, MICHAEL F.; MARQUES, FRANCISCO DAS CHAGAS; NOGUEIRA, ANA FLAVIA. In Situ and Operando Characterizations of Metal Halide Perovskite and Solar Cells: Insights from Lab-Sized Devices to Upscaling Processes. CHEMICAL REVIEWS, v. 123, n. 6, p. 77-pg., 2023-03-06. (17/11631-2, 17/11986-5, 21/01357-6, 18/21401-7, 17/12582-5, 20/14451-8)

DIAS, ALEXANDRE C.; SILVEIRA, JULIAN F. R. V.; QU, FANYAO. WanTiBEXOS: A Wannier based Tight Binding code for electronic band structure, excitonic and optoelectronic properties of solids. COMPUTER PHYSICS COMMUNICATIONS, v. 285, p. 16-pg., 2022-12-28. (17/11631-2, 18/21401-7)

PERAC, CARINA S. T.; ANDRIANI, KARLA F.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Ab Initio Investigation of CH4 Dehydrogenation on a (CeO2)(10) Cluster. Journal of Physical Chemistry C, v. N/A, p. 12-pg., 2022-07-15. (19/05561-7, 17/11631-2, 21/03357-3, 18/21401-7, 18/11152-0)

LIMA, MATHEUS P.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. Ab initioinvestigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example ofh-BN/SnTe/h-BN. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 33, n. 2, p. 7-pg., 2021-01-13. (17/09077-7, 18/21401-7, 17/11631-2, 13/07375-0)

BARTAQUIM, EDUARDO O.; BEZERRA, RAQUEL C.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface. Physical Chemistry Chemical Physics, v. 24, n. 34, p. 9-pg., 2022-08-07. (18/21401-7, 17/11631-2)

FRANCO, LEANDRO REZENDE; TOLEDO, KALIL CRISTHIAN FIGUEIREDO; MATIAS, TIAGO ARAUJO; ARAUJO, C. MOYSES; ARAKI, KOITI; COUTINHO, KALINE. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution. Physical Chemistry Chemical Physics, v. 25, n. 36, p. 20-pg., 2023-09-20. (17/11631-2, 18/21489-1, 18/04523-1, 21/09016-3, 17/50129-0)

QUERNE, MATEUS B. P.; BRACHT, JEAN M.; DA SILVA, JUAREZ L. F.; JANOTTI, ANDERSON; LIMA, MATHEUS P.. Crystal structure and electrical and optical properties of two-dimensional group-IV monochalcogenides. PHYSICAL REVIEW B, v. 108, n. 8, p. 11-pg., 2023-08-07. (17/11631-2, 18/21401-7)

RIBEIRO, ISRAEL C.; MORAES, PEDRO IVO R.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Role of the Adsorption of Alkali Cations on Ultrathin n-Layers of Two-Dimensional Perovskites. Journal of Physical Chemistry C, v. 127, n. 28, p. 11-pg., 2023-07-07. (18/21401-7, 22/12778-5, 17/11631-2, 17/11937-4)

CABRAL, L.; LOPEZ-RICHARD, VICTOR; DA SILVA, JUAREZ L. F.; MARQUES, G. E.; LIMA, MATHEUS P.; ONOFRE, Y. J.; TEODORO, M. D.; DE GODOY, M. P. F.. Insights into the nature of optically active defects of ZnO. Journal of Luminescence, v. 227, p. 10-pg., 2020-11-01. (17/11631-2, 16/10973-4, 13/18719-1, 18/21401-7, 18/20729-9, 14/19142-2, 14/07375-2)

MOUNSSEF JR, BASSIM; DE ALCANTARA MORAIS, SARA FIGUEIREDO; DE LIMA BATISTA, ANA PAULA; DE LIMA, LUCAS WELINGTON; BRAGA, ATAUALPA A. C.. DFT study of H-2 adsorption at a Cu-SSZ-13 zeolite: a cluster approach. Physical Chemistry Chemical Physics, v. 23, n. 16, p. 11-pg., 2021-03-24. (14/25770-6, 17/11631-2, 15/01491-3)

MENDES, RODRIGO A.; DIAS, LUIS G.; SILVA, JUAREZ L. F. DA; SIQUEIRA, LEONARDO J. A.. Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE Cells: A molecular dynamics study. Carbon, v. 205, p. 11-pg., 2023-01-31. (19/18125-0, 17/11631-2, 18/21401-7)

FRANCO, LEANDRO REZENDE; TOLEDO, KALIL CRISTHIAN FIGUEIREDO; MATIAS, TIAGO ARAUJO; ARAUJO, C. MOYSES; ARAKI, KOITI; COUTINHO, KALINE. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution. Physical Chemistry Chemical Physics, v. N/A, p. 20-pg., 2023-08-22. (17/11631-2, 18/21489-1, 18/04523-1, 21/09016-3, 17/50129-0)

OZORIO, MAILDE S.; DA SILVA, AUGUSTO C. H.; DA SILVA, JUAREZ L. F.. A Hybrid Density Functional Theory Investigation of the (CeO2)(6) Clusters in the Cationic, Neutral, and Anionic States. JOURNAL OF CLUSTER SCIENCE, v. 31, n. 6, p. 8-pg., 2019-11-12. (17/11631-2)

MUCELINI, JOHNATAN; QUILES, MARCOS G.; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F.. Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 3, p. 1125-1135, MAR 22 2021. (17/11631-2, 18/21401-7, 18/11152-0)

COSTA-AMARAL, RAFAEL; FORHAT, AHMAD; CATURELLO, NAIDEL A. M. S.; DA SILVA, JUAREZ L. F.. Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation. Surface Science, v. 701, NOV 2020. (17/11631-2)

OZORIO, MAILDE S.; DIAS, A. C.; SILVEIRA, JULIAN F. R., V; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Role of Anion and Trivalent Cation Substitution in the Physical Properties of Lead-Free Zero-Dimensional Perovskites. Journal of Physical Chemistry C, v. 126, n. 16, p. 11-pg., 2022-04-28. (18/21401-7, 17/11631-2)

FELICIO-SOUSA, PRISCILLA; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H₂, CO, CH₄ and CH₃OH on the Fe₁₃, Co₁₃, Ni₁₃ and Cu₁₃ clusters. Physical Chemistry Chemical Physics, v. 23, n. 14, p. 13-pg., 2021-03-04. (17/11631-2, 18/21401-7, 18/11152-0)

MOURA TORQUATO, LILIAN D.; PASTRIAN, FABIAN A. C.; LIMA PERINI, JOAO A.; IRIKURA, KALLYNI; BATISTA, ANA PAULA DE L.; DE OLIVEIRA-FILHO, ANTONIO G. S.; CORDOBA DE TORRESI, SUSANA I.; BOLDRIN ZANONI, MARIA V.. Relation between the nature of the surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 261, FEB 2020. (17/11631-2, 14/50945-4, 19/00463-7, 17/12790-7, 16/18057-7)

LIMA, MATHEUS P.; CABRAL, L.; MARGAPOTI, EMANUELA; MAHAPATRA, SUDDHASATTA; DA SILVA, JUAREZ L. F.; HARTMANN, FABIAN; HOEFLING, SVEN; MARQUES, GILMAR E.; LOPEZ-RICHARD, VICTOR. Defect-induced magnetism in II-VI quantum dots. Physical Review B, v. 99, n. 1, JAN 22 2019. (14/02112-3, 14/19142-2, 17/11631-2)

FELICIO-SOUSA, PRISCILLA; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H-2, CO, CH4 and CH3OH on the Fe-13, Co-13, Ni-13 and Cu-13 clusters dagger. Physical Chemistry Chemical Physics, MAR 2021. (17/11631-2, 18/21401-7, 18/11152-0)

OZORIO, MAILDE S.; DA SILVA, AUGUSTO C. H.; DA SILVA, JUAREZ L. F.. A Hybrid Density Functional Theory Investigation of the (CeO2)(6) Clusters in the Cationic, Neutral, and Anionic States. JOURNAL OF CLUSTER SCIENCE, NOV 2019. (17/11631-2)

FILETI, EUDES ETERNO. Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives. Journal of Molecular Modeling, v. 26, n. 6, MAY 28 2020. (17/11631-2)

PINHEIRO, GABRIEL A.; MUCELINI, JOHNATAN; SOARES, MARINALVA D.; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F.; QUILES, MARCOS G.. Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset. Journal of Physical Chemistry A, v. 124, n. 47, p. 9854-9866, NOV 25 2020. (17/11631-2)

DE CARVALHO, FERNANDO RODRIGUES; DA SILVA, FERNANDO; DE LIMA, RICARDO; BELLOTTO, ANDREZZA CORREIA; DE SOUZA, VAGNER ROBERTO; CAETANO, WILKER; POLITI, MARIO JOSE; HIOKA, NOBORU; COUTINHO, KALINE. pectrophotometric studies of charge-transfer complexes formed with ions N,N'-alkyldiyl-bis(pyridinium) derivatives and iodid. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 268, MAR 5 2022. (21/09016-3, 17/11631-2, 14/50983-3)

VERGA, LUCAS G.; MENDES, PAULO C. D.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. xploring the adsorption site coordination as a strategy to tune copper catalysts for CO2 electro-reductio. CATALYSIS SCIENCE & TECHNOLOGY, v. 12, n. 3, p. 869-879, FEB 7 2022. (17/11631-2, 18/21401-7, 19/05561-7, 21/07129-5)

FRANCO, LEANDRO REZENDE; SEHNEM, ANDRE LUIZ; NETO, ANTONIO MARTINS FIGUEIREDO; COUTINHO, KALINE. Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret and Seebeck) Coefficients of Salts in Aqueous Solutions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 17, n. 6, p. 3539-3553, JUN 8 2021. (16/24531-3, 19/10433-8, 17/11631-2, 14/50983-3)

PAULISTA NETO, ANTENOR J.; FILETI, EUDES ETERNO. Differential Capacitance and Energetics of the Electrical Double Layer of Graphene Oxide Supercapacitors: Impact of the Oxidation Degree. Journal of Physical Chemistry C, v. 122, n. 38, p. 21824-21832, SEP 27 2018. (17/11631-2)

MORAIS, FELIPE ORLANDO; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F.. Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 7, p. 3411-3420, JUL 26 2021. (18/21401-7, 17/11631-2, 18/11152-0)

GOMES, ALEXANDRE C. R.; DE SOUZA, TIAGO M.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. An ab initio investigation of the adsorption properties of water on binary AlSi clusters. Physical Chemistry Chemical Physics, v. 22, n. 42, p. 24669-24676, NOV 14 2020. (18/21401-7, 17/11631-2)

DE SOUZA, RAFAEL MAGLIA; AMARAL DE SIQUEIRA, LEONARDO JOSE; KARTTUNEN, MIKKO; DIAS, LUIS GUSTAVO. Molecular Dynamics Simulations of Polymer-Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 485-499, FEB 2020. (17/26102-5, 17/11631-2, 13/08166-5, 18/13867-6)

COLHERINHAS, GUILHERME; MALASPINA, THACIANA; FILETI, EUDES ETERNO. Storing Energy in Biodegradable Electrochemical Supercapacitors. ACS OMEGA, v. 3, n. 10, p. 13869-13875, OCT 2018. (17/11631-2)

BESSE, RAFAEL; CATURELLO, NAIDEL A. M. S.; BASTOS, CARLOS M. O.; GUEDES-SOBRINHO, DIEGO; LIMA, MATHEUS P.; SIPAHI, GUILHERME M.; DA SILVA, JUAREZ L. F.. Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory. Journal of Physical Chemistry C, v. 122, n. 35, p. 20483-20488, SEP 6 2018. (13/15112-9, 17/11631-2, 17/09077-7)

FILETI, EUDES ETERNO; COLHERINHAS, GUILHERME. Investigating the asymmetry in the EDL response of C-60/graphene supercapacitors. Physical Chemistry Chemical Physics, v. 21, n. 28, p. 15362-15371, JUL 28 2019. (17/11631-2)

CATURELLO, NAIDEL A. M. S.; SILVEIRA, V, JULIAN F. R.; DA SILVA, JUAREZ L. F.. Ab initio insights into the stabilization and binding mechanisms of MoS2 nanoflakes supported on graphene. Physical Chemistry Chemical Physics, v. 22, n. 46, p. 26865-26875, DEC 14 2020. (18/21401-7, 17/11631-2)

SAMPAIO, ABNER MASSARI; LEMOS PEREIRA, GUILHERME FERREIRA; SALANNE, MATHIEU; AMARAL SIQUEIRA, LEONARDO JOSE. Comparing the performance of sulfonium and phosphonium ionic liquids as electrolytes for supercapacitors by molecular dynamics simulations. Electrochimica Acta, v. 364, DEC 20 2020. (17/11631-2, 19/18125-0)

BEZERRA, RAQUEL C.; DE MENDONCA, JOAO PAULO A.; MENDES, PAULO C. D.; PASSOS, RAIMUNDO R.; DA SILVA, JUAREZ L. F.. Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters. Physical Chemistry Chemical Physics, v. 23, n. 32, JUL 2021. (18/21401-7, 17/11631-2)

DE SOUZA, RAFAEL MAGLIA; LOURENCO, TUANAN C.; AMARAL DE SIQUEIRA, LEONARDO JOSE; KARTTUNEN, MIKKO; DA SILVA, JUAREZ L. F.; DIAS, LUIS GUSTAVO. Development of coarse-grained force field to investigate sodium-ion transport mechanisms in cyanoborate-based ionic liquid. JOURNAL OF MOLECULAR LIQUIDS, v. 338, SEP 15 2021. (18/21401-7, 17/26102-5, 17/11631-2, 19/23681-0, 18/13867-6, 19/18125-0)

NETO, ANTENOR; FILETI, EUDES. An atomistic physico-chemical description of acetonitrile/tricyanomethanide based electrolytes. JOURNAL OF MOLECULAR LIQUIDS, v. 292, OCT 15 2019. (17/11631-2)

DA SILVA, LUCAS RODRIGUES; MORAIS, FELIPE ORLANDO; DE MENDONCA, JOAO PAULO A.; GALVAO, BRENO R. L.; DA SILVA, JUAREZ L. F.. Theoretical investigation of the stability of A55-nBn nanoalloys (A, B = Al, Cu, Zn, Ag). COMPUTATIONAL MATERIALS SCIENCE, v. 215, p. 10-pg., 2022-12-01. (18/21401-7, 17/11631-2)

LIMA, MATHEUS P.; CATURELLO, NAIDEL A. M. S.; SILVA, JUAREZ L. F. DA. Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) surface: Interplay between interaction energy and morphology. Applied Surface Science, v. 604, p. 10-pg., 2022-08-17. (18/21401-7, 17/11631-2)

BATISTA, KRYS E. A.; DA SILVA, JUAREZ L. F.; PIOTROWSKI, MAURICIO J.. Adsorption of CO, NO, and H-2 on the Pd(n)Au(55-n )Nanoclusters: A Density Functional Theory Investigation within the van der Waals D3 Corrections. Journal of Physical Chemistry C, v. 123, n. 12, p. 7431-7439, MAR 28 2019. (17/11631-2)

GUEDES-SOBRINHO, DIEGO; WANG, WEIQI; HAMILTON, IAN P.; DA SILVA, JUAREZ L. F.; GHIRINGHELLI, LUCA M.. (Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature. Journal of Physical Chemistry Letters, v. 10, n. 3, p. 685-692, FEB 7 2019. (17/11631-2, 14/22044-2)

CHABAN, VITALY V.; ANDREEVA, NADEZHDA A.; FILETI, EUDES ETERNO. Graphene/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?. NEW JOURNAL OF CHEMISTRY, v. 42, n. 22, p. 18409-18417, NOV 21 2018. (17/11631-2)

SAMPAIO, ABNER MASSARI; FILETI, EUDES ETERNO; SIQUEIRA, LEONARDO J. A.. Atomistic study of the physical properties of sulfonium-based ionic liquids as electrolyte for supercapacitors. JOURNAL OF MOLECULAR LIQUIDS, v. 296, DEC 15 2019. (17/11631-2)

MENDES, PAULO C. D.; COSTA-AMARAL, RAFAEL; GOMES, JANAINA F.; DA SILVA, JUAREZ L. F.. The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction. Physical Chemistry Chemical Physics, v. 21, n. 16, p. 8434-8444, APR 28 2019. (17/11631-2)

DIAS, A. C.; BRAGANCA, HELENA; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. ( )First-principles investigation of the role of Cr in the electronic properties of the two-dimensional MoxCr1-xSe2 and WxCr1-xSe2 alloys. PHYSICAL REVIEW MATERIALS, v. 6, n. 5, p. 11-pg., 2022-05-12. (17/11631-2, 18/21401-7)

DA SILVA, AUGUSTO C. H.; CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation. Physical Chemistry Chemical Physics, v. 21, n. 41, p. 23076-23084, NOV 7 2019. (17/09077-7, 17/11631-2)

FREIRE, RAFAEL L. H.; MASTEGHIN, MATEUS G.; DA SILVA, JUAREZ L. F.; ORLANDI, MARCELO O.. Sn3O4 exfoliation process investigated by density functional theory and modern scotch-tape experiment. COMPUTATIONAL MATERIALS SCIENCE, v. 170, DEC 2019. (17/26219-0, 17/11631-2)

INOUE, PEDRO; FILETI, EUDES; MALASPINA, THACIANA. Computational Study of the Properties of Acetonitrile/Water-in-Salt Hybrid Electrolytes as Electrolytes for Supercapacitors. Journal of Physical Chemistry B, v. 124, n. 27, p. 5685-5695, JUL 9 2020. (17/11631-2)

VICENTINI, EDUARDO DIAS; DE LIMA BATISTA, ANA P.; SAMPAIO DE OLIVEIRA-FILHO, ANTONIO G.. Computational mechanistic investigation of the Fe + CO2 -> FeO plus CO reaction. Physical Chemistry Chemical Physics, v. 22, n. 29, p. 16943-16948, AUG 7 2020. (15/11714-0, 17/18238-4, 17/11631-2)

CEZAR, HENRIQUE M.; CANUTO, SYLVIO; COUTINHO, KALINE. DICE: A Monte Carlo Code for Molecular Simulation Including the Configurational Bias Monte Carlo Method. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 7, p. 3472-3488, JUL 27 2020. (14/50983-3, 17/11631-2)

DA SILVA, DEBORA A. C.; PAULISTA NETO, ANTENOR J.; PASCON, ALINE M.; FILETI, EUDES E.; FONSECA, LEONARDO R. C.; ZANIN, HUDSON G.. Combined Density Functional Theory and Molecular Dynamics Simulations To Investigate the Effects of Quantum and Double-Layer Capacitances in Functionalized Graphene as the Electrode Material of Aqueous-Based Supercapacitors. Journal of Physical Chemistry C, v. 125, n. 10, p. 5518-5524, MAR 18 2021. (17/11958-1, 17/11631-2)

MORAES, ALEX S.; PINHEIRO, GABRIEL A.; LOURENC, TUANAN C.; LOPES, MAURO C.; QUILES, MARCOS G.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.. Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. N/A, p. 11-pg., 2022-09-19. (17/11631-2, 18/21401-7, 19/23681-0)

BEZERRA, RAQUEL C.; MENDES, PAULO C. D.; PASSOS, RAIMUNDO R.; DA SILVA, JUAREZ L. F.. Ab initioinvestigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces. Physical Chemistry Chemical Physics, v. 22, n. 31, p. 17646-17658, AUG 21 2020. (18/21401-7, 17/11631-2)

SRIKANTH, MALLADI; OZORIO, MAILDE S.; DA SILVA, JUAREZ L. F.. Optical and dielectric properties of lead perovskite and iodoplumbate complexes: anab initiostudy. Physical Chemistry Chemical Physics, v. 22, n. 33, p. 18423-18434, SEP 7 2020. (18/21401-7, 17/11631-2, 18/16801-6)

SILVEIRA, V, JULIAN F. R.; DA SILVA, JUAREZ L. F.. Mixed Halide Lead-free Double Perovskite Alloys for Band Gap Engineering. ACS APPLIED ENERGY MATERIALS, v. 3, n. 8, p. 7364-7371, AUG 24 2020. (18/21401-7, 17/11631-2)

DE MENDONCA, JOAO PAULO A.; LOURENCO, TUANAN C.; FREITAS, LUIS PAULO M.; SANTO, ANDERSON A. E.; FELICIANO, GUSTAVO T.; DA SILVA, JUAREZ L. F.. Molecular dynamics investigation of the structural and energetic properties of CeO2-MOx (M = Gd, La, Ce, Zr) nanoparticles. MATERIALS ADVANCES, SEP 2021. (19/23681-0, 17/11631-2, 18/21401-7)

DIAS, A. C.; BRAGANCA, HELENA; DE MENDONCA, JOAO PAULO A.; DA SILVA, JUAREZ L. F.. Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency. ACS APPLIED ENERGY MATERIALS, v. 4, n. 4, p. 14-pg., 2021-04-12. (18/21401-7, 17/11631-2)

LOURENCO, TUANAN C.; BARROS, LETICIA M. S.; ANCHIETA, CHAYENE G.; NEPEL, THAYANE C. M.; JULIO, JULIA P. O.; DIAS, LUIS GUSTAVO; MACIEL FILHO, RUBENS; DOUBEK, GUSTAVO; DA SILVA, JUAREZ L. F.. Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes. JOURNAL OF MATERIALS CHEMISTRY A, v. 10, n. 21, p. 18-pg., 2022-04-25. (17/11958-1, 18/21401-7, 17/11631-2, 19/23681-0)

LOURENCO, TUANAN C.; DIAS, LUIS GUSTAVO; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Na+ Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries. ACS APPLIED ENERGY MATERIALS, v. 4, n. 5, p. 4444-4458, MAY 24 2021. (18/21401-7, 17/11631-2, 19/23681-0)

SILVEIRA, V, JULIAN F. R.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. Stacking Order Effects on the Electronic and Optical Properties of Graphene/Transition Metal Dichalcogenide Van der Waals Heterostructures. ACS APPLIED ELECTRONIC MATERIALS, v. 3, n. 4, p. 1671-1680, APR 27 2021. (17/09077-7, 18/21401-7, 17/11631-2)

DE MENDONCA, JOAO PAULO A.; CALDERAN, FELIPE, V; LOURENCO, TUANAN C.; QUILES, MARCOS G.; DA SILVA, JUAREZ L. F.. Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite- Size Particles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 22, p. 10-pg., 2022-10-27. (20/05329-4, 18/21401-7, 17/11631-2, 19/23681-0)

FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab Initio Study of CO2 Activation on Pristine and Fe-Decorated WS2 Nanoflakes. Journal of Physical Chemistry A, v. 125, n. 36, p. 7769-7777, SEP 16 2021. (19/05561-7, 18/17462-0, 18/21401-7, 17/11631-2)

RITTIRUAM, MEENA; SARTSRI, PAWAPHAT; BUASUK, NICHAKORN; GUNTIDA, ADISAK; SAELEE, TINNAKORN; KERDPRASIT, NUTTAPAT; APHICHOKSIRI, PHAKAORN; PRASERTHDAM, SUPAREAK; DA SILVA, JUAREZ L. F.; PRASERTHDAM, PIYASAN. Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization. Applied Surface Science, v. 585, p. 11-pg., 2022-05-30. (17/11631-2)

FERREIRA, PEDRO H. L.; SAMPAIO, ABNER M.; SIQUEIRA, LEONARDO J. A.. Energy and power performances of binary mixtures of ionic liquids in planar and porous electrodes by molecular dynamics simulations. Electrochimica Acta, v. 410, p. 11-pg., 2022-04-01. (19/18125-0, 17/11631-2, 18/21401-7)

LEMOS PEREIRA, GUILHERME FERREIRA; FILETI, EUDES ETERNO; AMARAL SIQUEIRA, LEONARDO JOSE. Comparing Graphite and Graphene Oxide Supercapacitors with a Constant Potential Model. Journal of Physical Chemistry C, v. 125, n. 4, p. 2318-2326, FEB 4 2021. (19/18125-0, 17/11631-2)

SILVA, JOSE LUIS; UNGER, ISAAK; MATIAS, TIAGO ARAUJO; FRANCO, LEANDRO REZENDE; DAMAS, GIANE; COSTA, LUCIANO T.; TOLEDO, KALIL C. F.; ROCHA, TULIO C. R.; DE BRITO, ARNALDO NAVES; SAAK, CLARA-MAGDALENA; et al. X-ray Photoelectron Fingerprints of High-Valence Ruthenium-Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment. Journal of Physical Chemistry Letters, v. 10, n. 24, p. 7636-7643, DEC 19 2019. (18/04523-1, 17/11986-5, 13/24725-4, 17/11631-2, 17/50129-0)

OCAMPO-RESTREPO, VIVIANNE K.; ZIBORDI-BESSE, LARISSA; DA SILVA, JUAREZ L. F.. Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H-2, CO, H2O, and CO2. Journal of Chemical Physics, v. 151, n. 21, DEC 7 2019. (17/11631-2)

BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. First-Principles Exploration of Two-Dimensional Transition Metal Dichalcogenides Based on Fe, Co, Ni, and Cu Groups and Their van der Waals Heterostructures. ACS APPLIED ENERGY MATERIALS, v. 2, n. 12, p. 8491-8501, DEC 2019. (17/09077-7, 17/11631-2)

CEZAR, HENRIQUE M.; RONDINA, GUSTAVO G.; DA SILVA, JUAREZ L. F.. Thermodynamic properties of 55-atom Pt-based nanoalloys: Phase changes and structural effects on the electronic properties. Journal of Chemical Physics, v. 151, n. 20, NOV 28 2019. (17/11631-2)

PEREIRA, RAFAEL GUIMARAES; VALENTE, VICTOR OLIVEIRA; DE SOUZA, RAFAEL MAGLIA; SIQUEIRA, LEONARDO JOSE AMARAL. Understanding CO2 absorption by an ammonium-based ionic liquid confined in porous carbon material under applied voltage. JOURNAL OF MOLECULAR LIQUIDS, v. 366, p. 9-pg., 2022-09-05. (19/18125-0, 20/07715-9, 17/11631-2)

PINHEIRO, GABRIEL A.; CALDERAN, FELIPE V.; DA SILVA, JUAREZ L. F.; QUILES, MARCOS G.; WANI, MA; KANTARDZIC, M; PALADE, V; NEAGU, D; YANG, L; CHAN, KY. The impact of low-cost molecular geometry optimization in property prediction via graph neural network. 2022 21ST IEEE INTERNATIONAL CONFERENCE ON MACHINE LEARNING AND APPLICATIONS, ICMLA, v. N/A, p. 6-pg., 2022-01-01. (21/08852-2, 17/11631-2, 18/21401-7)

RASTEIRO, LETICIA F.; DE SOUSA, RAFAEL A.; VIEIRA, LUIZ H.; OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; ASSAF, JOSE M.; DA SILVA, JUAREZ L. F.; ASSAF, ELISABETE M.. Insights into the alloy-support synergistic effects for the CO2 hydrogenation towards methanol on oxide-supported Ni5Ga3 catalysts: An experimental and DFT study. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 302, MAR 2022. (17/11631-2, 15/06246-7, 19/05561-7, 18/21401-7, 18/12021-6, 14/50279-4, 17/22671-5, 19/22260-0)

MESSIAS, ANDRESA; DA SILVA, DEBORA A. C.; FILETI, EUDES E.. Salt-in-water and water-in-salt electrolytes: the effects of the asymmetry in cation and anion valence on their properties. Physical Chemistry Chemical Physics, v. 24, n. 1, NOV 2021. (17/11631-2)

DE SOUSA, RAFAEL A.; OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab initio study of the adsorption properties of CO2 reduction intermediates: The effect of Ni5Ga3 alloy and the Ni5Ga3/ZrO2 interface. Journal of Chemical Physics, v. 156, n. 21, p. 14-pg., 2022-06-07. (21/07129-5, 19/05561-7, 18/21401-7, 17/11631-2)

PINHEIRO, GABRIEL A.; SILVA, JUAREZ L. F.; QUILES, MARCOS G.. SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 17, p. 13-pg., 2022-09-12. (18/21401-7, 17/11631-2, 21/08852-2)

NETO, MARIONIR M. C. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces. Physical Chemistry Chemical Physics, v. 25, n. 6, p. 11-pg., 2023-01-10. (19/05561-7, 18/21401-7, 17/11631-2, 21/07129-5)

VENDITE, ALEXSANDER C.; SOARES, THEREZA A. .; COUTINHO, KALINE. The Effect of Surface Composition on the Selective Capture of Atmospheric CO2 by ZIF Nanoparticles: The Case of ZIF-8. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 24, p. 14-pg., 2022-09-23. (21/09016-3, 19/08465-9, 21/04283-3, 17/11631-2)

LOURENCO, TUANAN C.; SIQUEIRA, LEONARDO J. A.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.. Identification of sodiation mechanisms in graphite-based negative electrodes by molecular dynamics simulations combined with potential of mean force. Electrochimica Acta, v. 468, p. 13-pg., 2023-11-10. (17/11631-2, 18/21401-7, 22/05652-5, 19/23681-0)

DOS SANTOS, RAMIRO M.; ORNELAS-CRUZ, IVAN; DIAS, ALEXANDRE C.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Theoretical Investigation of the Role of Mixed A(+) Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys. ACS APPLIED ENERGY MATERIALS, v. 6, n. 10, p. 15-pg., 2023-05-11. (17/11631-2, 18/21401-7)

SOUZA, TAIANE G. F.; OLUSEGUN, SUNDAY J.; GALVAO, BRENO R. L.; DA SILVA, JUAREZ L. F.; MOHALLEM, NELCY D. S.; CIMINELLI, VIRGINIA S. T.. Mechanism of amoxicillin adsorption by ferrihydrites: Experimental and computational approaches. JOURNAL OF MOLECULAR LIQUIDS, v. 373, p. 10-pg., 2023-01-18. (17/11631-2, 18/21401-7)

PEREIRA, GUILHERME FERREIRA LEMOS; FILETI, EUDES ETERNO; SIQUEIRA, LEONARDO JOSE AMARAL. Performance of supercapacitors containing graphene oxide and ionic liquids by molecular dynamics simulations. Carbon, v. 208, p. 9-pg., 2023-03-27. (19/18125-0, 17/11631-2)

FREIRE, RAFAEL L. H.; ORLANDI, MARCELO O.; DA SILVA, JUAREZ L. F.. Ab initio investigation of the role of charge transfer in the adsorption properties of H-2, N-2, O-2, CO, NO, CO2, NO2, and CH4 on the van der Waals layered Sn3O4 semiconductor. PHYSICAL REVIEW MATERIALS, v. 4, n. 10, p. 10-pg., 2020-10-02. (17/26219-0, 17/11631-2, 18/21401-7)

ALMEIDA, ALEXANDRE B.; BULDYREV, SERGEY, V; ALENCAR, ADRIANO M.; GIOVAMBATTISTA, NICOLAS. How Small Is Too Small for the Capillarity Theory?. Journal of Physical Chemistry C, v. 125, n. 9, p. 14-pg., 2021-03-02. (17/11631-2)

LIMA, MATHEUS P.; CABRAL, L.; MARGAPOTI, EMANUELA; MAHAPATRA, SUDDHASATTA; DA SILVA, JUAREZ L. F.; HARTMANN, FABIAN; HOEFLING, SVEN; MARQUES, GILMAR E.; LOPEZ-RICHARD, VICTOR. Defect-induced magnetism in II-VI quantum dots. PHYSICAL REVIEW B, v. 99, n. 1, p. 7-pg., 2019-01-22. (14/02112-3, 17/11631-2, 14/19142-2)

SCALON, LUCAS; VAYNZOF, YANA; NOGUEIRA, ANA FLAVIA; OLIVEIRA, CAIO C.. How organic chemistry can affect perovskite photovoltaics. CELL REPORTS PHYSICAL SCIENCE, v. 4, n. 5, p. 21-pg., 2023-05-17. (17/11631-2, 21/12104-1, 18/01669-5, 18/21401-7, 20/04406-5, 14/25770-6)

MORAES, PEDROIVO IVO R.; BITTENCOURT, ALBERT F. B.; ANDRIANI, KARLA F. F.; DA SILVA, JUAREZ L. F.. Theoretical Insights into Methane Activation on Transition-Metal Single-Atom Catalysts Supported on the CeO₂(111) Surface. Journal of Physical Chemistry C, v. N/A, p. 10-pg., 2023-08-11. (18/21401-7, 22/12778-5, 17/11631-2, 17/11937-4)