CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications

• Grant number: 17/11631-2
• Support Opportunities: Research Grants - Research Centers in Engineering Program
• Start date: August 01, 2018
• End date: July 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Agreement: BG E&P Brasil (Shell Group)
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Juarez Lopes Ferreira da Silva
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
• Host Companies: Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC); BG E&P Brasil Ltda
• City: São CarlosRio de Janeiro
• Pesquisadores principais:( Atuais ): Marcos Gonçalves Quiles
• Pesquisadores principais:( Anteriores ): Eudes Eterno Fileti ; Kaline Rabelo Coutinho
• Associated researchers: 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 ; Victor Lopez Richard
• Associated research grant(s): 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC, AP.EMU
• Associated scholarship(s): 24/23708-3 - Screening of Electrolytes Based on Deep Eutectic Solvents via Computational Techniques., BP.DD; 25/01862-3 - Study and Implementation of Techniques for Explaining Predictive Models, BP.IC; 24/09378-0 - Computational Investigation Using Quantum Chemistry of NiGa Metal Complexes, BP.IC; + associated scholarships 24/13795-6 - Development and Implementation of Data Augmentation Methods for Predictive and Generative Models in Chemistry and Materials Science, BP.IC; 24/10655-9 - Effect of Structural Distortions in Antiperovskites for New Energy Applications, BP.IC; 23/15357-3 - Screening of Low-cost Materials for Hydrogen Production via Electrolyzers, BP.DR; 23/12824-0 - Catalyst Screening for Electrochemical Water Splitting based on Computational Material Design Techniques, BP.PD; 23/17435-1 - Development of Generative Machine Learning Models for the Design of Materials for Photovoltaic Applications, BP.PD; 22/06925-5 - Theoretical investigation of chiral molecules in the physicochemical properties of hybrid perovskites, BP.MS; 21/05728-9 - Theoretical investigation of transition-metal clusters supported on 2D materials as catalyst candidates for the CO2 reduction, BP.DD; 21/08852-2 - Molecular property prediction with high accuracy: a semi-supervised learning approach, BP.DR; 21/03357-3 - Computational study of methane conversion in new products using cerium oxide-based catalysts, BP.DR; 21/05697-6 - Ab Initio investigation of mechanical, structural, energetic and electronic properties of calcium phosphates in bulk phase with substitutional dopants, BP.IC; 20/07715-9 - CO2 absorption by hybrid materials under electric field, BP.IC; 20/10532-3 - Study of the structural and energetic properties of nanoligas formed by CeO2-ZrO2 via molecular dynamics calculations, BP.IC; 19/23681-0 - From ab initio to continuum methods to the screening of sodium-ion battery materials, BP.PD; 20/01187-0 - Theoretical study of CO2 capture in porous materials: ZIF-78 and similars, BP.IC; 20/05337-7 - Methane activation on zirconia oxides nanoclusters, BP.IC; 20/05329-4 - Selection of representative molecules via machine learning, BP.IC; 20/03471-8 - Ab initio study of structural, electronic and energetic properties of compounds formed in sodium-ion batteries anodes, BP.IC; 19/26481-1 - Ab initio investigation of Ligand-Protected of copper and zinc nanoalloys, BP.IC; 19/05561-7 - A Multiscale Framework Applied to the Investigation of CO2 Reduction on Metallic Nanoparticles: The Role of Size and Adsorbate Coverage Effects, BP.PD; 19/08465-9 - Theoretical studies of the CO2 capture in atmospheric gas by porous nanoparticles, BP.MS; 19/07656-5 - Water-in-salt electrolytes for supercapacitors applications: valence, size and symmetry of the anions, BP.IC; 18/16801-6 - Perovskites based materials for photovoltaics: ranging from quantum dots to crystals, BP.PD; 18/17462-0 - Ab-initio study of catalytic activity of bi-dimensional Tungstein Dhicalcogenides in CO2 reduction, BP.IC; 18/17460-8 - Investigation of the electronic properties of the materials MQx (m = Cu, Ag, q = s, se, te, x = 0.0 - 2.0) through density functional theory calculations, BP.IC; 18/11152-0 - Catalyst design for direct conversion of methane to methanol: an ab initio Density Functional Theory investigation, BP.PD; 18/14574-2 - Ab initio investigation of physicochemical properties of nanoflakes of PtS2 due to the size, BP.IC - associated scholarships
• FAPESP publication: https://media.fapesp.br/bv/uploads/pdfs/fapesp_uk_SyrovQx_162_163.pdf

Abstract

Much of the energy consumed in the world is derived directly or indirectly from the burning of carbon-based fossil fuels, which is also the ran material for an extensive chain of products. The burning of carbon-based fossil fuels is directly linked with the increasing concentration of CO2 in the atmosphere, which is one the sources that contribute to the global warning along with CH4. Therefore, to minimize future problems for our world, there are several actions world-wide to identify large-scaling solutions to reach net-zero CO2 moden society, i.e., energy transition towards a sustainable world. Several different initiatives have been investigated, namely, (i) carbon capture, utilization, and storage, (ii) increasing the electric energy production via renewable energy resources such as photovoltaics, wind, etc, (iii) development of alternative biofuels, which can replace carbon based fuels for specific applications, (iv) electrification of automobiles for transport, (v) development of alternative energy carriers, e.g., H2, NH3, etc, which can be used to transport energy from one place to another in the world, as well as fuels for several applications. Therefore, there are several research efforts world-wide to speed up the energy transition. The initial proposal for the first five years for the Computational Materials Science and Chemistry program at CINE was composed by 9 subprojects, which were re-organized into 5 subprojects in agreement with the FAPESP-Shell selection committee in 2018. Several scientific progresses were made along those 5 subprojects, which were reported in more than 100 publications in high quality journals, several Master and PhD students concluded their courses, several postdocs concluded their projects, scientific dissemination for the general public to increase awareness on the important of the energy transition towards a net-zero CO2 world. Specific and detailed information are summarized within the 4 scientific reports, which were approved by FAPESP. The CINE scientific activities were repurposed for the second phase (2023-2028), which implied in changes within the computational program. For example, we changed the project name to Computational Materials Design based on Atomistic Simulations, Meso-scale, Multi-physics, and Artificial Intelligence for Energy Applications (abbreviated by CMD), which is separated into two sub-programs, namely, (i) atomistic chemistry, meso-scale, multi-physics, and (ii) artificial intelligence, i.e., the new program has the aim to combine atomistic chemistry and artificial intelligence to improve materials design. Beyond of that, two research topics were excluded from our previous program, namely, CH4 and CO2. The CMD program will be composed by 6 subprojects: 1. Energy Conversion Materials for Photovoltaic Applications -- Perovskites and Emerging Two-dimensional Materials. 2. Materials for Green Hydrogen Production via Electrolyzers - Single-atom, Nanoalloys, and Two-dimensional Catalysts. 3. Materials for Supercapacitors and Ion-batteries: From Electrolytes, Electrodes, Interfaces, and Devices Simulations. 4. Mesoscopic and Macroscopic Behavior of Materials in Energy Storage Devices - Electrode Fracture, Solid Electrolyte Interphase Growth Models, and Microstructures. 5. Material Design Based on Artificial Intelligence - Inverse Design, Active Learning, Machine Learning Force-fields, and Tools Developments. 6. Knowledge Discovery and Data-driven Diagnose in Devices - Language Models, Automatic Literature Classification, Health Monitoring in Wind and Energy Storage Devices. To develop all those projects, we will employ ab initio quantum-chemistry techniques, force-field molecular dynamics, meso-scale techniques, multiphysics, machine learning, data mining, natural language processing, etc. We expect to face several challenges ahead, which will be important establish new research lines within our team. (AU)

Scientific publications

(157)

(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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

DE AZEVEDO, LUIS CESAR; PRATI, RONALDO C.. Effect of Flattened Structures of Molecules and Materials on Machine Learning Model Training. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 63, n. 17, p. 11-pg., 2023-08-25. (17/11631-2)

GONZALEZ, JOSE E.; BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Decoding Van der Waals Impact on Chirality Transfer in Perovskite Structures: Density Functional Theory Insights. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 64, n. 4, p. 13-pg., 2024-02-13. (18/21401-7, 17/11631-2)

SOUZA, TIAGO M.; PENA, LUCAS B.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. Data-driven stabilization of Ni_mPd_n-m nanoalloys: a study using density functional theory and data mining approaches. Physical Chemistry Chemical Physics, v. 26, n. 22, p. 14-pg., 2024-05-20. (18/21401-7, 17/11631-2)

CHAGAS, LUCAS G.; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. Role of Jahn-Teller distortion in the relative stability between the black and yellow phases of transition metal doped CsSnI3 perovskites. PHYSICAL REVIEW B, v. 109, n. 1, p. 11-pg., 2024-01-26. (18/21401-7, 17/11631-2)

VERGA, LUCAS G.; WANG, YUNZHE; CHAKRABORTY, TANMOY; DA SILVA, JUAREZ L. F.; MUELLER, TIM. The effects of near-surface atomic order on the catalytic properties of Cu₃Au and CuAu₃ intermetallics for the CO₂ reduction reaction. CATALYSIS SCIENCE & TECHNOLOGY, v. 13, n. 22, p. 16-pg., 2023-10-18. (19/05561-7, 18/21401-7, 17/11631-2, 21/07129-5)

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)

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)

INUI, GUILHERME K.; BESSE, RAFAEL; GONZALEZ, JOSE E.; DA SILVA, JUAREZ L. F.. Atomic-scale insights in the interplay of chemical composition and chirality in two-dimensional chiral perovskites. Physical Chemistry Chemical Physics, v. 26, n. 23, p. 13-pg., 2024-05-23. (22/06925-5, 18/21401-7, 17/11631-2)

PEREIRA, RAFAEL GUIMARAES; SAMPAIO, ABNER MASSARI; SILVA, ISABEL AMARAL; SIQUEIRA, LEONARDO JOSE AMARAL. Enhancing power and energy densities of supercapacitors with slit porous carbon electrodes by playing with pore width and ion shapes. Electrochimica Acta, v. 492, p. 8-pg., 2024-05-09. (17/11631-2, 19/18125-0, 22/11983-4)

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)

SOUSA, BIANCA P.; LOURENCO, TUANAN C.; ANCHIETA, CHAYENE G.; NEPEL, THAYANE C. M.; FILHO, RUBENS M.; DA SILVA, JUAREZ L. F.; DOUBEK, GUSTAVO. Direct Evidence of Reversible Changes in Electrolyte and its Interplay with LiO₂ Intermediate in Li-O₂ Batteries. SMALL, v. 20, n. 31, p. 11-pg., 2024-04-12. (17/11958-1, 19/23681-0, 18/21401-7, 17/11986-5, 22/05652-5, 17/11631-2)

SANTOS, MYLENA N.; LOURENCO, TUANAN C.; MOCELIM, MAURICIO; DA SILVA, JUAREZ L. F.. Theoretical study of the structural and energetic properties of Ce_1-xZr_xO₂ nanoparticles via molecular dynamics simulations. Physical Chemistry Chemical Physics, v. 26, n. 25, p. 16-pg., 2024-05-20. (19/23681-0, 18/21401-7, 22/05652-5, 20/10532-3, 17/11631-2)

DANELON, JOAO G.; SANTOS, RAMIRO M.; DIAS, ALEXANDRE C.; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX₃ and 2D (BA)₂(MA)B₂X₇ (B = Ge, Sn, Pb; X = Cl, Br, I) perovskites. Physical Chemistry Chemical Physics, v. 26, n. 10, p. 19-pg., 2024-02-07. (18/21401-7, 17/11631-2)

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)

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)

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)

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)

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)

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)

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)

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. (12/15161-7, 14/50983-3, 10/08365-0, 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)

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)

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)

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)

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)

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)

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)

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.; 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)

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)

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)

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)

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)

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)

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)

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)

FROEMBGEN, TOM; ZABY, PAUL; ALIZADEH, VAHIDEH; DA SILVA, JUAREZ L. F.; KIRCHNER, BARBARA; LOURENCO, TUANAN C.. Lessons Learned on Obtaining Reliable Dynamic Properties for Ionic Liquids. ChemPhysChem, v. N/A, p. 15-pg., 2025-02-18. (17/11631-2, 18/21401-7, 19/23681-0, 22/05652-5)

BUEHLER, RAPHAEL; SCHUETZ, MAX; ANDRIANI, KARLA F.; QUILES, MARCOS G.; DE MENDONCA, JOAO PAULO A.; OCAMPO-RESTREPO, VIVIANNE K.; STEPHAN, JOHANNES; LING, SOPHIA; KAHLAL, SAMIA; SAILLARD, JEAN-YVES; et al. A living library concept to capture the dynamics and reactivity of mixed-metal clusters for catalysis. NATURE CHEMISTRY, v. N/A, p. 10-pg., 2025-01-23. (17/11631-2, 18/21401-7)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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, 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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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, 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)

REGIS, NATAN M.; SILVA, JUAREZ L. F. DA; LIMA, MATHEUS P.. Ab initio investigation of the adsorption properties of molecules on MoS2 pristine and with sulfur vacancy. MATERIALS TODAY COMMUNICATIONS, v. 38, p. 11-pg., 2023-12-09. (18/21401-7, 17/11631-2)

PENA, LUCAS B.; DA SILVA, LUCAS R.; DA SILVA, JUAREZ L. F.; GALVAO, BRENO R. L.. Underlying mechanisms of gold nanoalloys stabilization. Journal of Chemical Physics, v. 159, n. 24, p. 13-pg., 2023-12-28. (18/21401-7, 17/11631-2)

FONSECA, HENRIQUE A. B.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Theoretical Tuning of the Cu/S Ratio on Two-Dimensional CuS_x Materials for the CO₂ Electrochemical Reduction Reaction. Journal of Physical Chemistry C, v. 127, n. 50, p. 11-pg., 2023-12-12. (21/05728-9, 19/05561-7, 18/21401-7, 21/07129-5, 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)

BITTENCOURT, ALBERT F. B.; VALENCA, GUSTAVO P.; DA SILVA, JUAREZ L. F.. Elucidating the Catalytic Valorization of Ethanol over Hydroxyapatite for Sustainable Butanol Production: A First-Principles Mechanistic Study. Journal of Physical Chemistry C, v. 128, n. 35, p. 11-pg., 2024-08-21. (17/11937-4, 22/12778-5, 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)

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)

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)

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)

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)

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)

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)

PRATI, RONALDO C.; RODRIGUES, BRUNO S. M.; ARAGAO, IBERIS; SOARES, THEREZA A.; QUILES, MARCOS G.; DA SILVA, JUAREZ L. F.. The Impact of Interdisciplinary, Gender and Geographic Distributions on the Citation Patterns of the Journal of Chemical Information and Modeling. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 64, n. 4, p. 5-pg., 2024-02-12. (22/09285-7, 17/11631-2, 18/21401-7, 21/04283-3)

QUILES, MARCOS G.; RIBEIRO, PIERO A. L.; PINHEIRO, GABRIEL A.; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F.. Enhancing Low-Cost Molecular Property Prediction with Contrastive Learning on SMILES Representations. COMPUTATIONAL SCIENCE AND ITS APPLICATIONS-ICCSA 2024 WORKSHOPS, PT IX, v. 14823, p. 15-pg., 2024-01-01. (22/09285-7, 17/11631-2)

TOLEDO, KALIL CRISTHIAN FIGUEIREDO; BONACIN, JULIANO ALVES. Unveiling Electrochemical Frontiers: Enhanced Hydrazine Sensing with Na₃[Fe(CN)₅(PZT)] Modified Electrodes. INORGANICS, v. 13, n. 3, p. 21-pg., 2025-03-15. (18/21489-1, 17/11631-2, 21/09016-3, 18/04523-1, 17/50129-0)

TERRES, SOPHIA; SCALON, LUCAS; BRUNNER, JULIUS; HORNEBER, DOMINIK; DUERETH, JOHANNES; HUANG, SHIYU; TANIGUCHI, TAKASHI; WATANABE, KENJI; NOGUEIRA, ANA FLAVIA; HOEFLING, SVEN; et al. Exciton Diffusion in Two-dimentional Chiral Perovskites. ADVANCED OPTICAL MATERIALS, v. 13, n. 11, p. 9-pg., 2025-03-28. (21/12104-1, 17/11631-2, 18/21401-7, 20/04406-5)

RIBEIRO, ISRAEL C.; PICOLI, FELIPE D.; MORAES, PEDRO IVO R.; FONSECA, ANDRE F. V.; OLIVEIRA, LUIZ N.; NOGUEIRA, ANA FLAVIA; DA SILVA, JUAREZ L. F.. Impact of Thin Film Thickness on the Structural, Energetic and Optoelectronic Properties of Two-Dimensional FPEA₂(MA_n-1)Pb_nI_3n+1 Perovskites. ACS APPLIED ENERGY MATERIALS, v. 8, n. 6, p. 14-pg., 2025-03-12. (22/09312-4, 18/21401-7, 17/11631-2, 23/10395-4, 23/12824-0, 24/05637-1, 17/11986-5)

CALDERAN, FELIPE, V; DE MENDONCA, JOAO PAULO A.; DA SILVA, JUAREZ L. F.; QUILES, MARCOS G.. Guided Clustering for Selecting Representatives Samples in Chemical Databases. COMPUTATIONAL SCIENCE AND ITS APPLICATIONS-ICCSA 2023 WORKSHOPS, PART VIII, v. 14111, p. 17-pg., 2023-01-01. (18/21401-7, 22/09285-7, 17/11631-2)

MOCELIM, MAURICIO; SANTOS, MYLENA N.; BITTENCOURT, ALBERT F. B.; LOURENCO, TUANAN C.; DA SILVA, JUAREZ L. F.. Theoretical investigation of (La₄O₆)_n, (La₂Ce₂O₇)_n, and (Ce₄O₈)_n nanoclusters (n=10, 18): Temperature effects and O-vacancy formation. Journal of Chemical Physics, v. 160, n. 18, p. 14-pg., 2024-05-14. (22/12778-5, 19/23681-0, 18/21401-7, 22/05652-5, 20/10532-3, 17/11631-2, 17/11937-4)

ORNELAS-CRUZ, IVAN; DOS SANTOS, RAMIRO M.; GONZALEZ, JOSE E.; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F.. Cubic-to-hexagonal structural phase transition in metal halide compounds: a DFT study. JOURNAL OF MATERIALS CHEMISTRY A, v. 12, n. 21, p. 17-pg., 2024-04-22. (18/21401-7, 17/11631-2)

B. P. QUERNE, MATEUS; C. DIAS, ALEXANDRE; JANOTTI, ANDERSON; DA SILVA, JUAREZ L. F.; LIMA, MATHEUS P.. Tuning Excitonic Properties of Monochalcogenides via Design of Janus Structures. Journal of Physical Chemistry C, v. 128, n. 29, p. 14-pg., 2024-07-12. (18/21401-7, 17/11631-2)

RIBEIRO, ISRAEL C.; MORAES, PEDRO IVO R.; BITTENCOURT, ALBERT F. B.; DA SILVA, JUAREZ L. F.. Unveiling the impact of organic cation passivation on structural and optoelectronic properties of two-dimensional perovskites thin films. Applied Surface Science, v. 678, p. 16-pg., 2024-09-04. (22/12778-5, 23/12824-0, 18/21401-7, 17/11631-2, 17/11937-4)

OCAMPO-RESTREPO, VIVIANNE K.; VERGA, LUCAS G.; DA SILVA, JUAREZ L. F.. Ab initio study for late steps of CO₂ and CO electroreduction: from CHCO* toward C₂ products on Cu and CuZn nanoclusters. Physical Chemistry Chemical Physics, v. 25, n. 48, p. 8-pg., 2023-11-22. (17/11631-2, 19/05561-7, 21/07129-5)

SILVA, ISABEL AMARAL; FILETI, EUDES ETERNO; SIQUEIRA, LEONARDO JOSE AMARAL. Atomistic insights into the superior performance of C60-decorated graphene supercapacitors. JOURNAL OF MOLECULAR LIQUIDS, v. 404, p. 8-pg., 2024-05-08. (22/11983-4, 18/21401-7, 19/18125-0, 17/11631-2)

MENDES, RODRIGO A.; DIAS, LUIS G.; DA SILVA, JUAREZ L. F.; SIQUEIRA, LEONARDO J. A.. Sodium-ion electrolytes based on poly-ethylene oxide oligomers in dual-carbon cells: Anion size drives the charging behavior. NANO ENERGY, v. 118, p. 9-pg., 2023-10-11. (18/21401-7, 19/18125-0, 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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)