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Juarez Lopes Ferreira da Silva

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Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC)  (Institutional affiliation for the last research proposal)
Birthplace: Brazil

He holds a bachelor's degree in Physics (bachelor's degree) from the Federal University of Goiás, Goiânia, Brazil (1991-1994), Master in Science - Solid State Physics, University of São Paulo, 1995- 1997), and a PhD in Natural Sciences (Dr. rer nat.) from the Technical University of Berlin and the Fritz-Haber Institute of the Max-Planck Society, Berlin, Germany (1998-2002). Postdoctoral I at the Solid State Physics Institute of the Juelich Research Center, Juelich, Germany (2002-2004). Post-doctorate II at the Chemistry Institute of the Humboldt University in Berlin, Germany (2004-2006). Research Associate at the Basic Science Center of the National Renewable Energy Laboratory, Golden, Colorado, United States (2006-2009). After 11 years working abroad (8 years in Germany and 3 years in the United States), he returned to Brazil in August 2009, where he was a Young Researcher - FAPESP at the Institute of Physics of São Carlos, University of São Paulo, 08/2009 - 04/2012, São Carlos, Brazil. Since May 18, 2012, he is a Assistant Professor at the University of São Paulo, Institute of Chemistry of São Carlos, São Carlos, Brazil. In 2013, he obtained a productivity grant from CNPq level 2 (Chemistry), promoted to CNPq level 1C (Chemistry) in 2016. Since 2018 he is a member of the Executive Committee of the Center for Innovation in New Energies, which is financed by FAPESP and Shell Petróleo Brasil Ltda. He works in the area of Computational Science of Materials and Chemistry using ab initio methods based on Density Functional Theory for the study of metallic surfaces, molecular adsorption, oxides, semiconductors, clusters, nanoparticles, and the development of algorithms for the global optimization of the nanoparticle structure. In 2014 he founded the group of Quantum Theory of Nanomaterials at the Institute of Chemistry of São Carlos. Several administrative activities have been carried out since the beginning of the activities in the Institute of Chemistry of São Carlos, eg, President of the Internationalization Commission, Member of the Postgraduate Committee, Representative of the doctorate professors in the congregation, Member of the board of the Department of Physical Chemistry , etc. Since 06/2015 he is President of the Information Technology Commission of the Institute of Chemistry of São Carlos. (Source: Lattes Curriculum)

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Scientific publications resulting from Research Grants and Scholarships under the grantee's responsibility (84)

(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)

Publications84
Citations162
Cit./Article1.9
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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, . Web of Science Citations: 3. (17/09077-7, 17/11631-2)

CABRAL, LUIS; ARAGON, FERMIN H.; VILLEGAS-LELOVSKY, LEONARDO; LIMA, MATHEUS P.; MACEDO, WALDEMAR A. A.; DA SILVA, JUAREZ L. F.. Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness. ACS APPLIED MATERIALS & INTERFACES, v. 11, n. 1, p. 1529-1537, . Web of Science Citations: 2. (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, . Web of Science Citations: 2. (17/09077-7, 17/11631-2)

ZIBORDI-BESSE, LARISSA; SEMINOVSKI, YOHANNA; ROSALINO, ISRAEL; GUEDES-SOBRINHO, DIEGO; DA SILVA, JUAREZ L. F.. Physical and Chemical Properties of Unsupported (MO2)(n) Clusters for M = Ti, Zr, or Ce and n=1-15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm. Journal of Physical Chemistry C, v. 122, n. 48, p. 27702-27712, . Web of Science Citations: 3. (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, . Web of Science Citations: 1. (14/02213-4, 17/11631-2)

BASTOS, CARLOS M. O.; SABINO, FERNANDO P.; SIPAHI, GUILHERME M.; DA SILVA, JUAREZ L. F.. A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory. Journal of Applied Physics, v. 123, n. 6, . Web of Science Citations: 7. (13/21045-2)

SABINO, FERNANDO P.; OLIVEIRA, LUIZ N.; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Tuning the optical bandgap in multi-cation compound transparent conducting-oxides: The examples of In2ZnO4 and In4Sn3O12. Journal of Applied Physics, v. 123, n. 5, . Web of Science Citations: 0. (13/21045-2)

CEZAR, HENRIQUE M.; RONDINA, GUSTAVO G.; DA SILVA, JUAREZ L. F.. Parallel tempering Monte Carlo combined with clustering Euclidean metric analysis to study the thermodynamic stability of Lennard-Jones nanoclusters. Journal of Chemical Physics, v. 146, n. 6, . Web of Science Citations: 5. (13/21045-2, 12/20890-8)

SABINO, FERNANDO P.; BESSE, RAFAEL; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M = Al, Ga, In). Physical Review B, v. 92, n. 20, . Web of Science Citations: 10. (13/21045-2)

GUEDES-SOBRINHO, DIEGO; CHAVES, ANDERSON S.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au-55 and Pt-55 nanoclusters. Journal of Chemical Physics, v. 146, n. 16, . Web of Science Citations: 3. (13/21045-2, 13/15112-9)

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, . Web of Science Citations: 4. (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, . Web of Science Citations: 2. (17/11631-2, 14/22044-2)

FERNANDEZ, PABLO S.; GOMES, JANAINA FERNANDES; ANGELUCCI, CAMILO A.; TERESHCHUK, POLINA; MARTINS, CAUE A.; CAMARA, GIUSEPPE A.; MARTINS, MARIA E.; DA SILVA, JUAREZ L. F.; TREMILIOSI-FILHO, GERMANO. Establishing a Link between Well-Ordered Pt(100) Surfaces and Real Systems: How Do Random Superficial Defects Influence the Electro-oxidation of Glycerol?. ACS CATALYSIS, v. 5, n. 7, p. 4227-4236, . Web of Science Citations: 25. (13/21045-2, 14/01362-6, 13/16930-7, 13/13749-0)

SABINO, FERNANDO P.; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the In2O3 and SnO2 systems. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 29, n. 8, . Web of Science Citations: 6. (13/21045-2)

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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (18/21401-7, 17/11631-2)

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

SILVA, JOSE LUIS; UNGER, ISAAK; MATIAS, TIAGO ARAUJO; FRANCO, LEANDRO REZENDE; DAMAS, GIANE; COSTA, LUCIANO T.; TOLEDO, KALIL C. F.; ROCHA, TULIO C. R.; DE BRITO, ARNALDO NAVES; SAAK, CLARA-MAGDALENA; et al. X-ray Photoelectron Fingerprints of High-Valence Ruthenium-Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment. Journal of Physical Chemistry Letters, v. 10, n. 24, p. 7636-7643, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (17/09077-7, 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, . Web of Science Citations: 1. (17/11631-2, 14/02213-4)

SABINO, FERNANDO P.; BESSE, RAFAEL; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M = Al, Ga, In). Physical Review B, v. 92, n. 20, . Web of Science Citations: 10. (13/21045-2)

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

CEZAR, HENRIQUE M.; RONDINA, GUSTAVO G.; DA SILVA, JUAREZ L. F.. Parallel tempering Monte Carlo combined with clustering Euclidean metric analysis to study the thermodynamic stability of Lennard-Jones nanoclusters. Journal of Chemical Physics, v. 146, n. 6, . Web of Science Citations: 5. (13/21045-2, 12/20890-8)

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, . Web of Science Citations: 0. (17/09077-7, 18/21401-7, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (14/50983-3, 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, . Web of Science Citations: 0. (18/21401-7, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (17/09077-7, 18/21401-7, 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, . Web of Science Citations: 0. (19/23681-0, 17/11631-2, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (17/11631-2, 18/21401-7, 18/11152-0)

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, . Web of Science Citations: 0. (17/11631-2, 18/16801-6, 17/09077-7, 18/21401-7)

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, . Web of Science Citations: 0. (12/15161-7, 14/50983-3, 10/08365-0, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 4. (17/11631-2)

SEMINOVSKI, YOHANNA; AMARAL, RAFAEL C.; TERESHCHUK, POLINA; DA SILVA, JUAREZ L. F.. The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt-4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections. Surface Science, v. 667, p. 84-91, . Web of Science Citations: 4. (13/21045-2, 14/02213-4)

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, . Web of Science Citations: 0. (19/05561-7, 18/17462-0, 17/11631-2, 18/21401-7)

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, . Web of Science Citations: 0. (18/21401-7, 17/11631-2, 19/23681-0)

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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 1. (17/11631-2, 14/50983-3, 19/10433-8, 16/24531-3)

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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (14/50983-3, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 1. (17/11631-2)

FERNANDEZ, PABLO S.; GOMES, JANAINA FERNANDES; ANGELUCCI, CAMILO A.; TERESHCHUK, POLINA; MARTINS, CAUE A.; CAMARA, GIUSEPPE A.; MARTINS, MARIA E.; DA SILVA, JUAREZ L. F.; TREMILIOSI-FILHO, GERMANO. Establishing a Link between Well-Ordered Pt(100) Surfaces and Real Systems: How Do Random Superficial Defects Influence the Electro-oxidation of Glycerol?. ACS CATALYSIS, v. 5, n. 7, p. 4227-4236, . Web of Science Citations: 25. (13/13749-0, 13/16930-7, 13/21045-2, 14/01362-6)

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, . Web of Science Citations: 1. (17/11986-5, 18/21401-7, 17/11631-2)

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, . Web of Science Citations: 0. (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, . Web of Science Citations: 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, . Web of Science Citations: 0. (15/01491-3, 17/11631-2, 15/11714-0, 14/25770-6, 17/18238-4)

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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (17/11631-2, 18/21401-7)

MENDES, PAULO C. D.; OCAMPO-RESTREPO, VIVIANNE K.; DA SILVA, JUAREZ L. F.. Ab initio investigation of quantum size effects on the adsorption of CO2, CO, H2O, and H-2 on transition-metal particles. Physical Chemistry Chemical Physics, v. 22, n. 16, p. 8998-9008, . Web of Science Citations: 7. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (18/11152-0, 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, . Web of Science Citations: 1. (17/11631-2)

FERNANDEZ, PABLO S.; GOMES, JANAINA FERNANDES; ANGELUCCI, CAMILO A.; TERESHCHUK, POLINA; MARTINS, CAUE A.; CAMARA, GIUSEPPE A.; MARTINS, MARIA E.; DA SILVA, JUAREZ L. F.; TREMILIOSI-FILHO, GERMANO. Establishing a Link between Well-Ordered Pt(100) Surfaces and Real Systems: How Do Random Superficial Defects Influence the Electro-oxidation of Glycerol?. ACS CATALYSIS, v. 5, n. 7, p. 4227-4236, . Web of Science Citations: 25. (13/13749-0, 13/16930-7, 13/21045-2, 14/01362-6)

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, . Web of Science Citations: 5. (13/15112-9, 17/09077-7, 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, . Web of Science Citations: 8. (17/11631-2)

SEMINOVSKI, YOHANNA; TERESHCHUK, POLINA; KIEJNA, ADAM; DA SILVA, JUAREZ L. F.. The role of the cationic Pt sites in the adsorption properties of water and ethanol on the Pt-4/Pt(111) and Pt-4/CeO2(111) substrates: A density functional theory investigation. Journal of Chemical Physics, v. 145, n. 12, . Web of Science Citations: 6. (14/02213-4)

BESSE, RAFAEL; DA SILVA, JUAREZ L. F.. The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide A(2)M(II)M(3)(IV)Q(8) (A = alkali-metal; M = metal-cations; Q = chalcogen) compounds: a density functional theory investigation within van der Waals corrections. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 29, n. 3, . Web of Science Citations: 5. (14/25924-3)

PIOTROWSKI, MAURICIO J.; UNGUREANU, CRINA G.; TERESHCHUK, POLINA; BATISTA, KRYS E. A.; CHAVES, ANDERSON S.; GUEDES-SOBRINHO, DIEGO; DA SILVA, JUAREZ L. F.. Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin-Orbit Coupling, and PBE plus U of 42 Metal Systems. Journal of Physical Chemistry C, v. 120, n. 50, p. 28844-28856, . Web of Science Citations: 19. (13/21045-2, 13/15112-9)

SABINO, F. P.; DE OLIVEIRA, LUIZ NUNES; DA SILVA, JUAREZ L. F.. Role of atomic radius and d-states hybridization in the stability of the crystal structure of M2O3 (M = Al, Ga, In) oxides. Physical Review B, v. 90, n. 15, . Web of Science Citations: 8. (13/21045-2)

SABINO, FERNANDO P.; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the In2O3 and SnO2 systems. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 29, n. 8, . Web of Science Citations: 6. (13/21045-2)

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, . Web of Science Citations: 0. (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, . Web of Science Citations: 2. (17/11631-2)

NETO, ANTENOR; FILETI, EUDES. An atomistic physico-chemical description of acetonitrile/tricyanomethanide based electrolytes. JOURNAL OF MOLECULAR LIQUIDS, v. 292, . Web of Science Citations: 0. (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, . Web of Science Citations: 5. (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, . Web of Science Citations: 2. (14/22044-2, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (18/21401-7, 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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (14/02112-3, 14/19142-2, 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, . Web of Science Citations: 0. (17/09077-7, 17/11631-2)

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

SILVA, JOSE LUIS; UNGER, ISAAK; MATIAS, TIAGO ARAUJO; FRANCO, LEANDRO REZENDE; DAMAS, GIANE; COSTA, LUCIANO T.; TOLEDO, KALIL C. F.; ROCHA, TULIO C. R.; DE BRITO, ARNALDO NAVES; SAAK, CLARA-MAGDALENA; et al. X-ray Photoelectron Fingerprints of High-Valence Ruthenium-Oxo Complexes along the Oxidation Reaction Pathway in an Aqueous Environment. Journal of Physical Chemistry Letters, v. 10, n. 24, p. 7636-7643, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (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, . Web of Science Citations: 0. (17/09077-7, 17/11631-2)

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

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

SOBRINHO, Diêgo Guedes. Estudo ab initio dos efeitos de ligantes e temperatura na estabilidade e meta-estabilidade de nanoclusters metálicos. Tese (Doutorado) -  Instituto de Química de São Carlos.  Universidade de São Paulo (USP).  São Carlos.  (13/15112-9

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