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Computational material science and chemistry

Grant number: 17/11631-2
Support type:Research Grants - Research Centers in Engineering Program
Duration: August 01, 2018 - July 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Cooperation agreement: BG E&P Brasil (Shell Group)
Principal researcher:Juarez Lopes Ferreira da Silva
Grantee:Juarez Lopes Ferreira da Silva
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Companies:Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)
BG E&P Brasil Ltda
City: Rio de JaneiroSão Carlos
Pesquisadores principais:
( Atuais )
Marcos Gonçalves Quiles
Pesquisadores principais:
( Anteriores )
Eudes Eterno Fileti ; Kaline Rabelo Coutinho
Assoc. 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 ; Ronaldo Cristiano Prati ; Victor Lopez Richard
Associated 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):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
+ associated scholarships 21/05697-6 - Ab Initio investigation of mechanical, structural, energetic and electronic properties of calcium phosphates in bulk phase with substitutional dopants, BP.IC
21/03357-3 - Computational study of methane conversion in new products using cerium oxide-based catalysts, BP.DR
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 comes from the burning of petroleum-based fossil fuels (oil diesel, gasoline, kerosene for aviation, and liquefied gas). Beyond the fuels to run our modern society, petroleum is also the raw material of an extensive chain of products, e.g., paraffin, asphalt products, petrochemical naphtha, solvents, plastics, etc. Despite the great importance of fossil fuels, there are several reasons for the research of renewable and new alternative energy sources, which includes environmental problems and the fact that petroleum will exhaust in the future. Therefore, there is a great interest in the use of renewable energy resources such as hydroelectric, biomass, offshore/inland wind, photovoltaics, hydrogen, as well as the development of new energy carriers from the conversion of methane or/and from CO2 captured from air combined with H2 from watersplitting. Due to the large demand, we believe that those technologies will be combined in future to yield a sustainable planet with net-zero emissions, however, our Computational Material Science and Chemistry (CMSC) Division will focus only on few of those pathways. We believe strongly that among all those energy sources, four pathways should be followed, namely, (i) photons to electrons using photovoltaics devices as photovoltaics is expected to contribute with about 30 percent (Shell report) for our energy matrix in future, (ii) energy storage using batteries and ultra(super)capacitors to support inland/offshore wind energy growth, (iii) CO2 capture and conversion to value-added products -- methanol, gasoline-range hydrocarbons, which can provide a crucial role to our future as an environmental problem can be part of the solution, (iv) methane conversion to high density liquid carriers -- methanol, etc., which is expected to play an important role due the large supply of natural gas world-wide. To address those problems, we propose to employ the state-of-the-art in Computational Material Science tools to deliver cutting-edge solutions. For practical organization, we propose nine projects, which includes two projects for photons to electrons conversion based on photovoltaics (in particular perovskites) and photochemistry, two projects to study the conversion of methane and CO2 captured from air to high-value products such as high density energy carriers (methanol) employing porous materials combined with transition-metal finite size particles. For energy storage, we explore batteries and ultra(super)capacitors, in particular, we are interested in beyond-Li technologies and employing cheap ionic conductors. Beyond of the six projects, we proposed three cross-boundary projects with the potential to contribute to the previous six projects, as well as to provide their on solo contribution, which includes: nanocatalysts engineering, fluid dynamics to address the flow of ionic liquids, and machine learning techniques, which will be applied to explore theoretical and experimental data from the remaining three Divisions. Therefore, our Division combined with the additional three Center Divisions have a great potential to yield important contributions to the generation of New Energies. (AU)

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Scientific publications (80)
(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)
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, . (17/11631-2, 17/11986-5, 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, . (18/11152-0, 17/11631-2)
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, . (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)
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, . (19/05561-7, 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, . (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, . (17/11631-2, 17/12790-7, 19/00463-7, 16/18057-7, 14/50945-4)
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, . (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, . (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, . (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, . (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, . (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, . (17/11631-2)
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, . (17/11631-2, 17/09077-7, 18/21401-7)
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, . (18/21401-7, 17/11631-2, 19/05561-7)
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, . (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, . (18/21401-7, 18/11152-0, 17/11631-2)
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, . (12/15161-7, 14/50983-3, 10/08365-0, 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, . (14/50983-3, 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, . (17/11631-2, 18/21401-7)
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, . (17/11631-2, 18/16801-6, 17/09077-7, 18/21401-7)
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, . (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, . (17/11631-2)
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, . (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, . (17/11631-2, 17/11958-1)
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, . (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, . (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, . (17/11631-2, 19/05561-7, 18/21401-7)
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, . (17/11631-2, 15/01491-3, 14/25770-6)
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, . (17/11631-2, 18/21401-7, 18/11152-0)
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, . (19/23681-0, 17/11631-2, 18/21401-7)
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, . (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, . (17/11631-2, 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, . (17/11631-2, 18/21401-7)
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, . (18/21401-7, 17/11631-2, 19/05561-7)
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, . (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, . (18/21401-7, 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, . (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, . (14/50983-3, 16/24531-3, 17/11631-2, 19/10433-8)
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, . (17/11631-2, 15/06246-7, 19/05561-7, 18/21401-7, 18/12021-6, 14/50279-4, 17/22671-5, 19/22260-0)
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, . (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, . (19/23681-0, 17/11631-2, 18/21401-7)
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, . (18/21401-7, 17/11631-2, 18/11152-0)
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, . (18/21401-7, 17/11631-2, 19/23681-0)
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, . (18/21401-7, 17/26102-5, 17/11631-2, 19/23681-0, 18/13867-6, 19/18125-0)
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, . (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, . (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, . (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, . (17/11631-2)
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, . (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, . (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, . (17/09077-7, 18/21401-7, 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, . (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, . (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, . (17/11631-2, 18/21401-7, 19/05561-7, 21/07129-5)
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, . (18/21401-7, 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, . (19/05561-7, 18/17462-0, 18/21401-7, 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, . (17/11958-1, 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, . (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, . (14/50983-3, 17/11631-2)
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, . (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, . (17/26219-0, 17/11631-2)
NETO, ANTENOR; FILETI, EUDES. An atomistic physico-chemical description of acetonitrile/tricyanomethanide based electrolytes. JOURNAL OF MOLECULAR LIQUIDS, v. 292, . (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, . (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, . (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, . (17/11631-2)
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, . (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, . (14/02112-3, 14/19142-2, 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, . (17/11631-2, 13/08166-5, 18/13867-6, 17/26102-5)
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, . (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, . (17/11631-2, 14/22044-2)
COLHERINHAS, GUILHERME; MALASPINA, THACIANA; FILETI, EUDES ETERNO. Storing Energy in Biodegradable Electrochemical Supercapacitors. ACS OMEGA, v. 3, n. 10, p. 13869-13875, . (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, . (17/11631-2, 17/09077-7, 13/15112-9)
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, . (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, . (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, . (18/21401-7, 17/11631-2)
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, . (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, . (17/11631-2, 19/18125-0)

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