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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
Company: BG E&P Brasil Ltda
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):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
+ associated scholarships 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 (74)
(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)
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 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, SEP 15 2021. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 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, JUL 6 2021. Web of Science Citations: 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. Web of Science Citations: 0.
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. Web of Science Citations: 1.
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. Web of Science Citations: 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. Web of Science Citations: 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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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, MAR 2021. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 1.
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. Web of Science Citations: 1.
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. Web of Science Citations: 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. Web of Science Citations: 1.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 4.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 9.
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. Web of Science Citations: 1.
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. Web of Science Citations: 3.
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. Web of Science Citations: 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; COUTINHO, KALINE; ARAKI, KOITI; BJORNEHOLM, OLLE; BRENA, BARBARA; ARAUJO, C. MOYSES. 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. Web of Science Citations: 0.
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. Web of Science Citations: 1.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 0.
NETO, ANTENOR; FILETI, EUDES. An atomistic physico-chemical description of acetonitrile/tricyanomethanide based electrolytes. JOURNAL OF MOLECULAR LIQUIDS, v. 292, OCT 15 2019. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 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. Web of Science Citations: 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 JAN 22 2019. Web of Science Citations: 0.
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. Web of Science Citations: 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. Web of Science Citations: 1.
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. Web of Science Citations: 3.
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. Web of Science Citations: 3.
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. Web of Science Citations: 4.
COLHERINHAS, GUILHERME; MALASPINA, THACIANA; FILETI, EUDES ETERNO. Storing Energy in Biodegradable Electrochemical Supercapacitors. ACS OMEGA, v. 3, n. 10, p. 13869-13875, OCT 2018. Web of Science Citations: 5.
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. Web of Science Citations: 8.
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. Web of Science Citations: 5.

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