Juarez Lopes Ferreira da Silva

Pós-doutorado

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Organização de eventos

Participação em bancas

Orientou

Produções bibliográficas

• FIATES, JULIANE ; RATOCHINSKI, RAFAEL H. ; LOURENÇO, TUANAN C. ; DA SILVA, JUAREZ L.F. ; DIAS, LUÍS G. . Fluoroalkoxyaluminate-based ionic liquids as electrolytes for sodium-ion batteries. JOURNAL OF MOLECULAR LIQUIDS , v. 369, p. 120919, 2023.

• SOUZA, TAIANE G.F. ; OLUSEGUN, SUNDAY J. ; GALVAO, BRENO R.L. ; DA SILVA, JUAREZ L.F. ; MOHALLEM, NELCY D.S. ; CIMINELLI, VIRGINIA S.T. . Mechanism of amoxicillin adsorption by ferrihydrites: experimental and computational approaches. JOURNAL OF MOLECULAR LIQUIDS , v. 373, p. 121202, 2023.

• GRIFFITH, M.A.R. ; RUFO, S. ; DIAS, ALEXANDRE C. ; DA SILVA, JUAREZ L.F. . Enhancing topological Weyl Semimetals by Janus transition-metal dichalcogenides structures. COMPUTATIONAL MATERIALS SCIENCE , v. 218, p. 112004, 2023.

• DOS SANTOS, RAMIRO M. ; ORNELAS ; DIAS, ALEXANDRE C. ; LIMA, MATHEUS P. ; Da Silva, Juarez L. F. . Theoretical Investigation of the Role of Mixed A + Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys. ACS APPLIED ENERGY MATERIALS , v. 6, p. 5259-5273, 2023.

• MENDES, RODRIGO A. ; DIAS, LUIS G. ; DA SILVA, JUAREZ L.F. ; SIQUEIRA, LEONARDO J.A. . Unveiling the mutual ion-storage mechanism of dual-carbon NaTFSI-WiSE Cells: A molecular dynamics study. CARBON , v. 205, p. 383-393, 2023.

• LOURENÇO, TUANAN C. ; BARROS, LETÍCIA M. S. ; ANCHIETA, CHAYENE G. ; NEPEL, THAYANE C. M. ; JÚLIO, JÚLIA P. O. ; DIAS, LUIS GUSTAVO ; FILHO, RUBENS MACIEL ; DOUBEK, GUSTAVO ; Da Silva, Juarez L. F. . Correction: Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes. Journal of Materials Chemistry A , v. 11, p. 7780-7782, 2023.

• TORRES, ISRAEL S. ; Da Silva, Juarez L. F. ; LIMA, MATHEUS P. . The Role of M 3+ Substitutional Doping ( M = In, Sb, Bi) in the Passivation of the -CsPbI 3 (100) Surface. Journal of Physical Chemistry C , v. 127, p. 1713-1721, 2023.

• RIBEIRO, ISRAEL C. ; MORAES, PEDRO IVO R. ; BITTENCOURT, ALBERT F. B. ; Da Silva, Juarez L. F. . Role of the Adsorption of Alkali Cations on Ultrathin n -Layers of Two-Dimensional Perovskites. Journal of Physical Chemistry C , v. 127, p. 13667-13677, 2023.

• NETO, MARIONIR M. C. B. ; VERGA, LUCAS G. ; Da Silva, Juarez L. F. ; GALVÃO, BRENO R. L. . The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 25, p. 4939-4949, 2023.

• KHALID, MOHMMAD ; FONSECA, HENRIQUE A.B. ; VERGA, LUCAS G. ; RAFE HATSHAN, MOHAMMAD ; DA SILVA, JUAREZ L.F. ; VARELA, HAMILTON ; SHAHGALDI, SAMANEH . Facile synthesis of Ru nanoclusters embedded in carbonaceous shells for hydrogen evolution reaction in alkaline and acidic media. JOURNAL OF ELECTROANALYTICAL CHEMISTRY , v. 929, p. 117116, 2023.

• RASTEIRO, LETÍCIA F. ; DE SOUSA, RAFAEL A. ; VIEIRA, LUIZ H. ; OCAMPO-RESTREPO, VIVIANNE K. ; VERGA, LUCAS G. ; ASSAF, JOSÉ 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, p. 120842, 2022.

• BESSE, RAFAEL ; LIMA, MATHEUS P. ; Da Silva, Juarez L. F. . Correction to 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. 5, p. 10329-10330, 2022.

• RITTIRUAM, MEENA ; SARTSRI, PAWAPHAT ; BUASUK, NICHAKORN ; GUNTIDA, ADISAK ; SAELEE, TINNAKORN ; KERDPRASIT, NUTTAPAT ; APHICHOKSIRI, PHAKAORN ; PRASERTHDAM, SUPAREAK ; L. F. DA SILVA, JUAREZ ; PRASERTHDAM, PIYASAN . Experimental and DFT investigations of the performance of ZrO2 catalysts modified with Ce, La, Y, Mg, and Ba oxides during methyl stearate ketonization. APPLIED SURFACE SCIENCE , v. 585, p. 152627, 2022.

• LIMA, MATHEUS P. ; CATURELLO, NAIDEL A.M.S. ; DA SILVA, JUAREZ L.F. . Ab initio investigation of the interface between Mo10S24 nanoflakes and the Au(111) . APPLIED SURFACE SCIENCE , v. 604, p. 154413, 2022.

• VERGA, LUCAS G. ; MENDES, PAULO C. D. ; OCAMPO-RESTREPO, VIVIANNE K. ; Da Silva, Juarez L. F. . Exploring the adsorption site coordination as a strategy to tune copper catalysts for CO 2 electro-reduction. Catalysis Science & Technology , v. 12, p. 869-879, 2022.

• ANDRIANI, KARLA F. ; FELÍCIO-SOUSA, PRISCILLA ; MORAIS, FELIPE ORLANDO ; Da Silva, Juarez L. F. . Role of quantum-size effects in the dehydrogenation of CH 4 on 3d TM n clusters: DFT calculations combined with data mining. Catalysis Science & Technology , v. 12, p. 916, 2022.

• DA SILVA, LUCAS RODRIGUES ; MORAIS, FELIPE ORLANDO ; DE MENDONÇA, JOÃO PAULO A. ; GALVÃO, BRENO R.L. ; DA SILVA, JUAREZ L.F. . Theoretical investigation of the stability of A55-B nanoalloys (A, B = Al, Cu, Zn, Ag). COMPUTATIONAL MATERIALS SCIENCE , v. 215, p. 111805, 2022.

• SAMPAIO, ABNER M. ; SILVEIRA, JULIAN F.R.V. ; DIAS, LUIS G. ; DA SILVA, JUAREZ L.F. ; SIQUEIRA, LEONARDO J.A. . Adsorption of ionic liquids forming species on Ti3C2T MXenes surfaces by first-principle calculations. Flatchem , v. 35, p. 100413, 2022.

• SCALON, LUCAS ; SZOSTAK, RODRIGO ; ARAÚJO, FRANCINEIDE L. ; ADRIANI, KARLA F. ; SILVEIRA, JULIAN F. R. V. ; OLIVEIRA, WILLIAN X. C. ; Da Silva, Juarez L. F. ; OLIVEIRA, CAIO C. ; NOGUEIRA, ANA FLÁVIA . Improving the Stability and Efficiency of Perovskite Solar Cells by a Bidentate Anilinium Salt. Jacs Au , v. 2, p. 1306-1312, 2022.

• OLIVEIRA, ANDRÉ F. ; Da Silva, Juarez L. F. ; QUILES, MARCOS G. . Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder. Journal of Chemical Information and Modeling , v. 62, p. 817-828, 2022.

• Pinheiro, Gabriel A. ; Da Silva, Juarez L. F. ; QUILES, MARCOS G. . SMICLR: Contrastive Learning on Multiple Molecular Representations for Semisupervised and Unsupervised Representation Learning. Journal of Chemical Information and Modeling , v. 62, p. 3948-3960, 2022.

• MORAES, ALEX S. ; Pinheiro, Gabriel A. ; LOURENÇO, TUANAN C. ; LOPES, MAURO C. ; QUILES, MARCOS G. ; DIAS, LUIS G. ; Da Silva, Juarez L. F. . Screening of the Role of the Chemical Structure in the Electrochemical Stability Window of Ionic Liquids: DFT Calculations Combined with Data Mining. Journal of Chemical Information and Modeling , v. 62, p. 4702, 2022.

• COLLACIQUE, MATHEUS N. ; OCAMPO-RESTREPO, VIVIANNE K. ; Da Silva, Juarez L. F. . Ab initio investigation of the role of the d -states on the adsorption and activation properties of CO 2 on 3 d , 4 d , and 5 d transition-metal clusters. JOURNAL OF CHEMICAL PHYSICS , v. 156, p. 124106, 2022.

• DE SOUSA, RAFAEL A. ; OCAMPO-RESTREPO, VIVIANNE K. ; VERGA, LUCAS G. ; Da Silva, Juarez L. F. . study of the adsorption properties of CO reduction intermediates: The effect of Ni Ga alloy and the Ni Ga /ZrO interface. JOURNAL OF CHEMICAL PHYSICS , v. 156, p. 214106, 2022.

• LOURENÇO, TUANAN C. ; BARROS, LETÍCIA M. S. ; ANCHIETA, CHAYENE G. ; NEPEL, THAYANE C. M. ; JÚLIO, JÚLIA P. O. ; DIAS, LUIS GUSTAVO ; FILHO, RUBENS MACIEL ; DOUBEK, GUSTAVO ; Da Silva, Juarez L. F. . Tuning aprotic solvent properties with long alkyl chain ionic liquid for lithium-based electrolytes. Journal of Materials Chemistry A , v. 10, p. 11684-11701, 2022.

• OZÓRIO, MAILDE S. ; DIAS, A. C. ; SILVEIRA, JULIAN F. R. V. ; Da Silva, Juarez L. F. . Theoretical Investigation of the Role of Anion and Trivalent Cation Substitution in the Physical Properties of Lead-Free Zero-Dimensional Perovskites. Journal of Physical Chemistry C , v. 126, p. 7245-7255, 2022.

• SILVEIRA, JULIAN F. R. V. ; BESSE, RAFAEL ; DIAS, A. C. ; CATURELLO, NAIDEL A. M. S. ; Da Silva, Juarez L. F. . Tailoring Excitonic and Optoelectronic Properties of Transition Metal Dichalcogenide Bilayers. Journal of Physical Chemistry C , v. 126, p. 9173-9184, 2022.

• PERAÇA, CARINA S. T. ; ANDRIANI, KARLA F. ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Ab Initio Investigation of CH 4 Dehydrogenation on a (CeO 2 ) 10 Cluster. Journal of Physical Chemistry C , v. 126, p. 11937-11948, 2022.

• BESSE, RAFAEL ; WANG, HAN ; WEST, DAMIEN ; Da Silva, Juarez L. F. ; ZHANG, SHENGBAI . Prediction of Effective Photoelectron and Hole Separation in Type-I MoS 2 /PtSe 2 van der Waals Junction. Journal of Physical Chemistry Letters , v. 13, p. 6407-6411, 2022.

• INUI, GUILHERME K ; SILVEIRA, JULIAN F R V ; DIAS, A C ; BESSE, RAFAEL ; DA SILVA, JUAREZ L F . Ab initio screening of two-dimensional CuQ x and AgQ x chalcogenides. JOURNAL OF PHYSICS-CONDENSED MATTER , v. 34, p. 305703, 2022.

• BARTAQUIM, EDUARDO O. ; BEZERRA, RAQUEL C. ; BITTENCOURT, ALBERT F. B. ; Da Silva, Juarez L. F. . Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 24, p. 20294-20302, 2022.

• DIAS, A. C. ; BRAGANÇA, HELENA ; LIMA, MATHEUS P. ; Da Silva, Juarez L. F. . First-principles investigation of the role of Cr in the electronic properties of the two-dimensional Mo x Cr 1 x Se . PHYSICAL REVIEW MATERIALS , v. 6, p. 054001, 2022.

• MALIK, ANUM SHAHID ; LIU, TAIFENG ; RITTIRUAM, MEENA ; SAELEE, TINNAKORN ; Da Silva, Juarez L. F. ; PRASERTHDAM, SUPAREAK ; PRASERTHDAM, PIYASAN . On a high photocatalytic activity of high-noble alloys Au-Ag/TiO2 catalysts during oxygen evolution reaction of water oxidation. Scientific Reports , v. 12, p. 2604, 2022.

• LOURENÇO, TUANAN C. ; DIAS, LUÍS G. ; Da Silva, Juarez L. F. . Correction to Theoretical Investigation of the Na + Transport Mechanism and the Performance of Ionic Liquid-Based Electrolytes in Sodium-Ion Batteries. ACS APPLIED ENERGY MATERIALS , v. 5, p. 13079-13080, 2022.

• DE MENDONÇA, JOÃO PAULO A. ; CALDERAN, FELIPE V. ; LOURENÇO, TUANAN C. ; QUILES, MARCOS G. ; Da Silva, Juarez L. F. . Theoretical Framework Based on Molecular Dynamics and Data Mining Analyses for the Study of Potential Energy Surfaces of Finite-Size Particles. Journal of Chemical Information and Modeling , v. 62, p. 5503, 2022.

• LIMA, MATHEUS P ; BESSE, RAFAEL ; DA SILVA, JUAREZ L F . Ab initio investigation of topological phase transitions induced by pressure in trilayer van der Waals structures: the example of h -BN/SnTe/ h -BN. JOURNAL OF PHYSICS-CONDENSED MATTER , v. 33, p. 025003, 2021.

• BESSE, RAFAEL ; SILVEIRA, JULIAN F R V ; 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, p. 041002, 2021.

• SILVEIRA, JULIAN F. R. V. ; 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, p. 1671-1680, 2021.

• DIAS, A. C. ; BRAGANÇA, HELENA ; DE MENDONÇA, JOÃO PAULO A. ; Da Silva, Juarez L. F. . Excitonic Effects on Two-Dimensional Transition-Metal Dichalcogenide Monolayers: Impact on Solar Cell Efficiency. ACS APPLIED ENERGY MATERIALS , v. 4, p. 3265-3278, 2021.

• LOURENÇO, 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, p. 4444-4458, 2021.

• VERGA, LUCAS G. ; MENDES, PAULO C. D. ; OCAMPO-RESTREPO, VIVIANNE K. ; Da Silva, Juarez L. F. . The role of site coordination on the CO 2 electroreduction pathway on stepped and defective copper surfaces. Catalysis Science & Technology , v. 11, p. 2770-2781, 2021.

• 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. ; VALENÇA, GUSTAVO P. . Synthesis modification of hydroxyapatite surface for ethanol conversion: The role of the acidic/basic sites ratio. JOURNAL OF CATALYSIS , v. 404, p. 802-813, 2021.

• 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, p. 1125-1135, 2021.

• BATISTA, KRYS E. A. ; SOARES, MARINALVA D. ; QUILES, MARCOS G. ; Piotrowski, Maurício 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, p. 2294-2301, 2021.

• ORLANDO MORAIS, FELIPE ; 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, p. 3411-3420, 2021.

• CESAR DE AZEVEDO, LUIS ; 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, p. 4210-4223, 2021.

• DE SOUZA, RAFAEL MAGLIA ; LOURENÇO, TUANAN C. ; AMARAL DE SIQUEIRA, LEONARDO JOSÉ ; 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, p. 116648, 2021.

• FONSECA, HENRIQUE A. B. ; VERGA, LUCAS G. ; Da Silva, Juarez L. F. . Ab Initio Study of CO Activation on Pristine and Fe-Decorated WS Nanoflakes. JOURNAL OF PHYSICAL CHEMISTRY A , v. 125, p. 7769-7777, 2021.

• LOURENÇO, TUANAN C. ; EBADI, MAHSA ; BRANDELL, DANIEL ; Da Silva, Juarez L. F. ; COSTA, LUCIANO T. . Correction to -Interfacial Structures in Ionic Liquid-Based Ternary Electrolytes for Lithium-Metal Batteries: A Molecular Dynamics Study-. JOURNAL OF PHYSICAL CHEMISTRY B , v. 125, p. 11337-11337, 2021.

• 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 CsGeX 3 (X = Cl, Br, I) Perovskites. Journal of Physical Chemistry C , v. 125, p. 19142-19155, 2021.

• OCAMPO-RESTREPO, VIVIANNE K. ; VERGA, LUCAS G. ; Da Silva, Juarez L. F. . Study of the C-O Bond Dissociation in CO Reduction by Redox and Carboxyl Routes on 3d Transition Metal Systems. Journal of Physical Chemistry C , v. 125, p. 26296-26306, 2021.

• FREITAS, LUIS PAULO M. ; ESPÍRITO SANTO, ANDERSON A. ; LOURENÇO, TUANAN C. ; Da Silva, Juarez L. F. ; FELICIANO, GUSTAVO TROIANO . Steric and Electrostatic Effects on the Diffusion of CH 4 /CH 3 OH in Copper-Exchanged Zeolites: Insights from Enhanced Sampling Molecular Dynamics and Free Energy Calculations. LANGMUIR , v. 37, p. 8014-8023, 2021.

• DE MENDONÇA, JOÃO PAULO A. ; LOURENÇO, 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 CeO -MO (M = Gd, La, Ce, Zr) nanoparticles. Materials Advances , v. 2, p. 7759-7772, 2021.

• OZÓRIO, 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, p. 2286-2297, 2021.

• 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 CO 2. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 23, p. 6029-6041, 2021.

• FELÍCIO-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, CH 4 and CH 3 OH on the Fe 13 , Co 13 , Ni 13 and Cu 13 clusters. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 23, p. 8739-8751, 2021.

• BEZERRA, RAQUEL C. ; MENDONÇA, JOÃO PAULO A. DE ; 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, p. 17553-17566, 2021.

• BITTENCOURT, ALBERT F. B. ; MENDES, PAULO C. D. ; VALENÇA, 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, p. 075003, 2021.

• SILVEIRA, JULIAN F. R. V. ; Da Silva, Juarez L. F. . Mixed Halide Lead-free Double Perovskite Alloys for Band Gap Engineering. ACS Applied Energy Materials , v. 3, p. 7364-7371, 2020.

• 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, p. 117790, 2020.

• SCHÜTZ, MAX ; MUHR, MAXIMILIAN ; FREITAG, KERSTIN ; GEMEL, CHRISTIAN ; KAHLAL, SAMIA ; SAILLARD, JEAN-YVES ; DA SILVA, AUGUSTO C. H. ; Da Silva, Juarez L. F. ; FÄSSLER, THOMAS F. ; FISCHER, ROLAND A. . Contrasting Structure and Bonding of a Copper-Rich and a Zinc-Rich Intermetalloid Cu/Zn Cluster. INORGANIC CHEMISTRY , v. 59, p. 9077-9085, 2020.

• BATISTA, KRYS E. A. ; OCAMPO-RESTREPO, VIVIANNE K. ; SOARES, MARINALVA D. ; QUILES, MARCOS G. ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Ab Initio Investigation of CO 2 Adsorption on 13-Atom 4d Clusters. Journal of Chemical Information and Modeling , v. 60, p. 537-545, 2020.

• OZÓRIO, MAILDE S. ; DA SILVA, AUGUSTO C. H. ; Da Silva, Juarez L. F. . A Hybrid Density Functional Theory Investigation of the $$({ ext {CeO}}_2)_{6}$$ Clusters in the Cationic, Neutral, and Anionic States. JOURNAL OF CLUSTER SCIENCE , v. 31, p. 1213-1220, 2020.

• CABRAL, L. ; LOPEZ-RICHARD, VICTOR ; DA SILVA, JUAREZ L.F. ; MARQUES, G.E. ; LIMA, MATHEUS P. ; ONOFRE, Y.J. ; TEODORO, M.D. ; DE GODOY, M.P.F. . Insights into the nature of optically active defects of ZnO. JOURNAL OF LUMINESCENCE , v. 227, p. 117536, 2020.

• LOURENÇO, 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, p. 9648, 2020.

• MENDES, PAULO C. D. ; JUSTO, STELLA G. ; MUCELINI, JOHNATAN ; SOARES, MARINALVA D. ; BATISTA, KRYS E. A. ; QUILES, MARCOS G. ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Ab Initio Insights into the Formation Mechanisms of 55-Atom Pt-Based Core-Shell Nanoalloys. Journal of Physical Chemistry C , v. 124, p. 1158-1164, 2020.

• 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 ZrO 2 nanoclusters. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 22, p. 8067-8076, 2020.

• MENDES, PAULO C. D. ; OCAMPO-RESTREPO, VIVIANNE K. ; Da Silva, Juarez L. F. . Ab initio investigation of quantum size effects on the adsorption of CO 2 , CO, H 2 O, and H 2 on transition-metal particles. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 22, p. 8998-9008, 2020.

• OZÓRIO, 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 (CeO 2 ) 6 cluster. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 22, p. 14099-14108, 2020.

• BEZERRA, RAQUEL C. ; MENDES, PAULO C. D. ; PASSOS, RAIMUNDO R. ; Da Silva, Juarez L. F. . Ab initio investigation 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, p. 17646-17658, 2020.

• SRIKANTH, MALLADI ; OZÓRIO, MAILDE S. ; Da Silva, Juarez L. F. . Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 22, p. 18423-18434, 2020.

• FREIRE, RAFAEL L. H. ; ORLANDI, MARCELO O. ; Da Silva, Juarez L. F. . Ab initio investigation of the role of charge transfer in the adsorption properties of H 2 , N 2 , < . PHYSICAL REVIEW MATERIALS , v. 4, p. 104002, 2020.

• COSTA-AMARAL, RAFAEL ; FORHAT, AHMAD ; CATURELLO, NAIDEL A.'M.'S. ; SILVA, JUAREZ L. F. DA . Unveiling the adsorption properties of 3d, 4d, and 5d metal adatoms on the MoS2 monolayer: A DFT-D3 investigation. SURFACE SCIENCE , v. 701, p. 121700, 2020.

• 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 Au4 Clusters on MoSe2 Nanoflakes. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES , v. 126, p. 114472, 2020.

• GOMES, ALEXANDRE C. R. ; DE SOUZA, TIAGO M. ; Da Silva, Juarez L. F. ; GALVÃO, BRENO R. L. . An ab initio investigation of the adsorption properties of water on binary AlSi clusters. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 22, p. 24669-24676, 2020.

• OZÓRIO, MAILDE S. ; OLIVEIRA, WILLIAN X. C. ; SILVEIRA, JULIAN F. R. V. ; NOGUEIRA, ANA FLÁVIA ; Da Silva, Juarez L. F. . Novel zero-dimensional lead-free bismuth based perovskites: from synthesis to structural and optoelectronic characterization. Materials Advances , v. 1, p. 3439-3448, 2020.

• CATURELLO, NAIDEL A. M. S. ; F. R. V. SILVEIRA, JULIAN ; Da Silva, Juarez L. F. . Ab initio insights into the stabilization and binding mechanisms of MoS 2 nanoflakes supported on graphene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 22, p. 26865-26875, 2020.

• 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, p. 9854-9866, 2020.

• BATISTA, KRYS E. A. ; Da Silva, J. L. F. ; PIOTROWSKI, M. J. . Adsorption of CO, NO, and H on the Pd Au Nanoclusters: A Density Functional Theory Investigation within the van der Waals D3 Corrections. JOURNAL OF PHYSICAL CHEMISTRY. C. (ONLINE) , v. 123, p. 7431-7439, 2019.

• 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, p. 685-692, 2019.

• 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, p. 8434, 2019.

• LIMA, MATHEUS P. ; CABRAL, L. ; MARGAPOTI, EMANUELA ; MAHAPATRA, SUDDHASATTA ; Da Silva, Juarez L. F. ; HARTMANN, FABIAN ; HÖFLING, SVEN ; MARQUES, GILMAR E. ; LOPEZ-RICHARD, VICTOR . Defect-induced magnetism in II-VI quantum dots. PHYSICAL REVIEW B , v. 99, p. 014424, 2019.

• 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, p. 044002, 2019.

• 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, p. 8491-8501, 2019.

• 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, p. 109160, 2019.

• 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, p. 204301, 2019.

• 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 3 d transition-metal 13-atom clusters: The example of H 2 , CO, H 2 O, and CO 2. JOURNAL OF CHEMICAL PHYSICS , v. 151, p. 214301, 2019.

• 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 WS 2 , WSe 2 , and WTe 2 nanoflake stability: design principles from an ab initio investigation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 21, p. 23076-23084, 2019.

• FELÍCIO-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 Ce n Zr 15n O 30 nanoclusters. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 21, p. 26637-26646, 2019.

• OSSOWSKI, TOMASZ ; DA SILVA, JUAREZ''L.''F. ; KIEJNA, ADAM . Water adsorption on the stoichiometric and defected Fe(110) surfaces. SURFACE SCIENCE , v. 668, p. 144-149, 2018.

• MENESES-GUSTIN, D. ; CABRAL, LUIS ; LIMA, MATHEUS P. ; Da Silva, Juarez L. F. ; MARGAPOTI, EMANUELA ; ULLOA, SERGIO E. ; MARQUES, GILMAR E. ; LOPEZ-RICHARD, VICTOR . Photomodulation of transport in monolayer dichalcogenides. PHYSICAL REVIEW B , v. 98, p. 241403(R), 2018.

• COSTA-AMARAL, RAFAEL ; Da Silva, Juarez L. F. . The adsorption of alcohols on strained Pt 3 Ni(111) substrates: a density functional investigation within the D3 van der Waals correction. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 20, p. 24210-24221, 2018.

• CABRAL, LUÍS A. ; ARAGON, FERMIN H. ; VILLEGAS-LELOVSKY, LEONARDO ; LIMA, MATHEUS P. ; MACEDO, WALDEMAR AUGUSTO DE ALMEIDA ; Da Silva, Juarez L. F. . Tuning the Magnetic Properties of FeCo Thin Films Through Magneto-Elastic Effect Induced by the Au Underlayer Thickness. ACS Applied Materials & Interfaces , v. 1, p. 1, 2018.

• 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 MoS 2 , MoSe 2 , and MoTe 2. Journal of Physical Chemistry C , v. 122, p. 27059-27069, 2018.

• WEING, JANA ; GANESAMOORTHY, CHELLADURAI ; KAHLAL, SAMIA ; MARCHAL, RÉMI ; GEMEL, CHRISTIAN ; CADOR, OLIVIER ; DA'SILVA, AUGUSTO C. H. ; DA'SILVA, JUAREZ L. F. ; SAILLARD, JEAN-YVES ; FISCHER, ROLAND A. . Der Mackay-Cluster [Cu Al ](Cp*) : Ein offenschaliges 67-Elektronen-Superatom mit metallähnlicher elektronischer Struktur. Angewandte Chemie (Print) , v. 130, p. 14840-14844, 2018.

• WEING, JANA ; GANESAMOORTHY, CHELLADURAI ; KAHLAL, SAMIA ; MARCHAL, RÉMI ; GEMEL, CHRISTIAN ; CADOR, OLIVIER ; DA'SILVA, AUGUSTO C. H. ; DA'SILVA, JUAREZ L. F. ; SAILLARD, JEAN-YVES ; FISCHER, ROLAND A. . The Mackay-Type Cluster [Cu 43 Al 12 ](Cp*) 12 : Open-Shell 67-Electron Superatom with Emerging Metal-Like Electronic Structure. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , v. 57, p. 14630, 2018.

• BESSE, RAFAEL ; CATURELLO, NAIDEL A. M. S. ; BASTOS, CARLOS M. O. ; GUEDES-SOBRINHO, DIEGO ; LIMA, MATHEUS P. ; SIPAHI, GUILHERME MATOS ; Da Silva, Juarez L. F. . Size-Induced Phase Evolution of MoSe 2 Nanoflakes Revealed by Density Functional Theory. Journal of Physical Chemistry C , v. 122, p. 20483-20488, 2018.

• CABRAL, L. ; SABINO, FERNANDO P. ; LIMA, MATHEUS P. ; MARQUES, G. E. ; LOPEZ-RICHARD, VICTOR ; Da Silva, Juarez L. F. . Azobenzene Adsorption on the MoS 2 (0001) Surface: A Density Functional Investigation within van der Waals Corrections. Journal of Physical Chemistry C , v. 122, p. 18895-18901, 2018.

• BATISTA, KRYS E. A. ; Da Silva, Juarez L. F. ; Piotrowski, Maurício J. . Ab Initio Investigation of the Role of Atomic Radius in the Structural Formation of Pt n TM 55- n (TM = Y, Zr, Nb, Mo, and Tc) Nanoclusters. Journal of Physical Chemistry C , v. 122, p. 7444-7454, 2018.

• 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, p. 065702, 2018.

• 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 In 2 ZnO 4 and In 4 Sn 3 O 12. JOURNAL OF APPLIED PHYSICS , v. 123, p. 055704, 2018.

• FREIRE, RAFAEL L. H. ; GUEDES-SOBRINHO, DIEGO ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Comparison of the Performance of van der Waals Dispersion Functionals in the Description of Water and Ethanol on Transition Metal Surfaces. Journal of Physical Chemistry C , v. 122, p. 1577-1588, 2018.

• ZIBORDI-BESSE, LARISSA ; SEMINOVSKI, YOHANNA ; ROSALINO, ISRAEL ; GUEDES-SOBRINHO, DIEGO ; Da Silva, Juarez L. F. . Physical and Chemical Properties of Unsupported (MO 2 ) 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, p. 27702-27712, 2018.

• MUCELINI, JOHNATAN ; COSTA-AMARAL, RAFAEL ; SEMINOVSKI, YOHANNA ; Da Silva, Juarez L. F. . Ab initio investigation of the formation of ZrO 2 -like structures upon the adsorption of Zr n on the CeO 2 (111) surface. JOURNAL OF CHEMICAL PHYSICS , v. 149, p. 244702, 2018.

• BESSE, RAFAEL ; DA SILVA, JUAREZ L F . The role of the alkali and chalcogen atoms on the stability of the layered chalcogenide $mathbf{{{A}_{2}}{{M}^{II}}M_{3}^{,IV}{{Q}_{8}}}$ (A--=--alkali-metal; M--=--metal-cations; Q--=--chalcogen) compounds: a density functional theory investigation within van der Waals corrections. Journal of Physics. Condensed Matter (Print) , v. 29, p. 035402, 2017.

• SGOBBI, LIVIA F. ; ZIBORDI-BESSE, LARISSA ; RODRIGUES, BRUNO V. M. ; RAZZINO, CLAUDIA A. ; Da Silva, Juarez L. F. ; MACHADO, SERGIO A. S. . Polyhydroxamicalkanoate as a bioinspired acetylcholinesterase-based catalyst for acetylthiocholine hydrolysis and organophosphorus dephosphorylation: experimental studies and theoretical insights. Catalysis Science & Technology , v. 7, p. 3388-3398, 2017.

• 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, p. 064114, 2017.

• GUEDES-SOBRINHO, DIEGO ; CHAVES, ANDERSON S. ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Density functional investigation of the adsorption effects of PH 3 and SH 2 on the structure stability of the Au 55 and Pt 55 nanoclusters. JOURNAL OF CHEMICAL PHYSICS , v. 146, p. 164304, 2017.

• AMARAL, RAFAEL C. ; Tereshchuk, Polina ; SEMINOVSKI, YOHANNA ; Da Silva, Juarez L. F. . The Role of Low-Coordinated Sites on the Adsorption of Glycerol on Defected Pt n /Pt(111) Substrates: A Density Functional Investigation within the D3 van der Waals Correction. Journal of Physical Chemistry C , v. 121, p. 3445-3454, 2017.

• GUEDES-SOBRINHO, DIEGO ; FREIRE, RAFAEL LUIZ HELENO ; CHAVES, ANDERSON SILVA ; Da Silva, Juarez L. F. . Ab Initio Investigation of the Role of CO Adsorption on the Physical Properties of 55-Atom PtCo Nanoalloys. Journal of Physical Chemistry C , v. 121, p. 27721-27732, 2017.

• SABINO, FERNANDO P ; NUNES OLIVEIRA, LUIZ ; Wei, Su-Huai ; DA SILVA, JUAREZ L F . Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the $mathbf{I}{{mathbf{n}}_{mathbf{2}}}{{mathbf{O}}_{mathbf{3}}}$ and $mathbf{S}{{mathbf{n}}_{{}}}{{mathbf{O}}_{mathbf{2}}}$ systems. JOURNAL OF PHYSICS-CONDENSED MATTER , v. 29, p. 085501, 2017.

• CHAVES, ANDERSON S. ; PIOTROWSKI, MAURÍCIO JEOMAR ; Da Silva, Juarez L. F. . Structural, Energetics, and Electronic Properties Evolution of the 3d , 4d , and 5d Transition-Metal Clusters (30 TMn Systems for n = 2 15): A Density Functional Theory Investigation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS , v. 19, p. 15484-15502, 2017.

• BESSE, RAFAEL ; SABINO, FERNANDO P. ; Da Silva, Juarez L. F. . Erratum: Electronic structure of layered quaternary chalcogenide materials for band-gap engineering: The example of Cs 2 M II M & . PHYSICAL REVIEW B , v. 95, p. 119903, 2017.

• CABRAL, L. ; SABINO, FERNANDO P. ; LOPES-OLIVEIRA, VIVALDO ; Da Silva, Juarez L. F. ; LIMA, MATHEUS P. ; MARQUES, GILMAR E. ; LOPEZ-RICHARD, VICTOR . Interplay between structure asymmetry, defect-induced localization, and spin-orbit interaction in Mn-doped quantum dots. PHYSICAL REVIEW B , v. 95, p. 205409, 2017.

• RÊGO, CELSO R. C. ; Tereshchuk, Polina ; OLIVEIRA, LUIZ N. ; Da Silva, Juarez L. F. . Graphene-supported small transition-metal clusters: A density functional theory investigation within van der Waals corrections. PHYSICAL REVIEW B , v. 95, p. 235422, 2017.

• Tereshchuk, Polina ; AMARAL, RAFAEL C. ; SEMINOVSKI, YOHANNA ; Da Silva, Juarez L. F. . Glycerol adsorption on a defected Pt 6 /Pt(100) substrate: a density functional theory investigation within the D3 van der Waals correction. RSC Advances , v. 7, p. 17122-17127, 2017.

• 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, 2017.

• DA SILVA, AUGUSTO CESAR HUPPES ; Da Silva, Juarez L. F. ; FRANCO, DOUGLAS WAGNER . Nitroxyl as a Ligand in Ruthenium Tetraammine Systems: a Density Functional Theory Study.. Dalton Transactions (2003. Print) , v. 45, p. 4907-4915, 2016.

• BATISTA, KRYS E. A. ; Piotrowski, Maurício J. ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . A theoretical investigation of the structural and electronic properties of 55-atom nanoclusters: The examples of Y-Tc and Pt. The Journal of Chemical Physics , v. 144, p. 054310, 2016.

• 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 /Pt(111) and Pt /CeO (111) substrates: A density functional theory investigation. The Journal of Chemical Physics , v. 145, p. 124709, 2016.

• ZIBORDI-BESSE, LARISSA ; Tereshchuk, Polina ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . Ethanol and Water Adsorption on Transition-Metal 13-Atom Clusters: A Density Functional Theory Investigation within van der Waals Corrections. The Journal of Physical Chemistry. A , v. 120, p. 4231-4240, 2016.

• Piotrowski, Maurício 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+ U of 42 Metal Systems. Journal of Physical Chemistry. C , v. 120, p. 28844-28856, 2016.

• RÊGO, CELSO R C ; OLIVEIRA, LUIZ N ; Tereshchuk, Polina ; DA SILVA, JUAREZ L F . Corrigendum: Comparative study of van der Waals corrections to the bulk properties of graphite (2015 415502). Journal of Physics. Condensed Matter (Print) , v. 28, p. 129501, 2016.

• DE SOUZA, DOUGLAS G ; CEZAR, HENRIQUE M ; RONDINA, GUSTAVO G ; DE OLIVEIRA, MARCELO F ; DA SILVA, JUAREZ L F . A basin-hopping Monte Carlo investigation of the structural and energetic properties of 55- and 561-atom bimetallic nanoclusters: the examples of the ZrCu, ZrAl, and CuAl systems. Journal of Physics. Condensed Matter (Print) , v. 28, p. 175302, 2016.

• FERNÁNDEZ, PABLO S. ; Tereshchuk, Polina ; ANGELUCCI, CAMILO A. ; GOMES, JANAINA F. ; GARCIA, AMANDA C. ; MARTINS, CAUÊ A. ; CAMARA, GIUSEPPE A. ; MARTINS, MARÍA E. ; Da Silva, Juarez L. F. ; Tremiliosi-Filho, Germano . How do random superficial defects influence the electro-oxidation of glycerol on Pt(111) surfaces?. PCCP. Physical Chemistry Chemical Physics (Print) , v. 18, p. 25582-25591, 2016.

• FREIRE, RAFAEL L. H. ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Adsorption of water and ethanol on noble and transition-metal substrates: a density functional investigation within van der Waals corrections. PCCP. Physical Chemistry Chemical Physics (Print) , v. 18, p. 29526-29536, 2016.

• BESSE, RAFAEL ; SABINO, FERNANDO P. ; Da Silva, Juarez L. F. . Electronic structure of layered quaternary chalcogenide materials for band-gap engineering: The example of Cs 2 M II . PHYSICAL REVIEW B , v. 93, p. 165205, 2016.

• BASTOS, CARLOS M O ; SABINO, FERNANDO P ; JUNIOR, PAULO E FARIA ; CAMPOS, TIAGO ; SILVA, JUAREZ L F DA ; SIPAHI, GUILHERME M . Stability and accuracy control of k p parameters. Semiconductor Science and Technology (Print) , v. 31, p. 105002, 2016.

• CHAVES, ANDERSON S. ; RONDINA, GUSTAVO G. ; Piotrowski, Maurício J. ; DA SILVA, JUAREZ L.F. . Structural formation of binary PtCu clusters: A density functional theory investigation. Computational Materials Science , v. 98, p. 278-286, 2015.

• FERNÁNDEZ, PABLO S. ; FERNANDES GOMES, JANAINA ; ANGELUCCI, CAMILO A. ; Tereshchuk, Polina ; MARTINS, CAUÊ A. ; CAMARA, GIUSEPPE A. ; MARTINS, MAR''A 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, p. 4227-4236, 2015.

• GUEDES-SOBRINHO, DIEGO ; NOMIYAMA, RICARDO K. ; CHAVES, ANDERSON S. ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Structure, Electronic, and Magnetic Properties of Binary Pt n TM 55- n (TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation. Journal of Physical Chemistry. C , v. 119, p. 150622132916002, 2015.

• Tereshchuk, Polina ; FREIRE, RAFAEL L. H. ; UNGUREANU, CRINA G. ; SEMINOVSKI, YOHANNA ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . The role of charge transfer in the oxidation state change of Ce atoms in the TM 13 -CeO 2 (111) systems (TM = Pd, Ag, Pt, Au): a DFT + U investigation. PCCP. Physical Chemistry Chemical Physics (Print) , v. 17, p. 13520-13530, 2015.

• CHAVES, ANDERSON S. ; Piotrowski, Maurício J. ; GUEDES-SOBRINHO, DIEGO ; Da Silva, Juarez L. F. . Theoretical Investigation of the Adsorption Properties of CO, NO, and OH on Monometallic and Bimetallic 13-Atom Clusters: The Example of Cu 13 , Pt 7 Cu 6 , and Pt 13. The Journal of Physical Chemistry. A , v. 119, p. 11565, 2015.

• FREIRE, RAFAEL L. H. ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Correction to -Adsorption of Rh, Pd, Ir, and Pt on the Au(111) and Cu(111) Surfaces: A Density Functional Theory Investigation-. Journal of Physical Chemistry. C , v. 119, p. 21744-21744, 2015.

• RÊGO, CELSO R C ; OLIVEIRA, LUIZ N ; Tereshchuk, Polina ; DA SILVA, JUAREZ L F . Comparative study of van der Waals corrections to the bulk properties of graphite. Journal of Physics. Condensed Matter (Print) , v. 27, p. 415502, 2015.

• 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 M 2 O 3 ( M = . Physical Review. B, Condensed Matter and Materials Physics , v. 92, p. 205308, 2015.

• Tereshchuk, Polina ; FREIRE, RAFAEL L. H. ; Da Silva, Juarez L. F. . The role of the CO adsorption on Pt monolayers supported on flat and stepped Au surfaces: a density functional investigation. RSC Advances: an international journal to further the chemical sciences , v. 4, p. 9247, 2014.

• CHAVES, ANDERSON S. ; RONDINA, GUSTAVO G. ; Piotrowski, Maurício J. ; Tereshchuk, Polina ; Da Silva, Juarez L. F. . The Role of Charge States in the Atomic Structure of Cu n and Pt n ( n = 2-14 atoms) Clusters: A DFT Investigation. The Journal of Physical Chemistry. A , v. 118, p. 141029141451001, 2014.

• Tereshchuk, Polina ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . Glycerol Adsorption on Platinum Surfaces: A Density Functional Theory Investigation with van der Waals Corrections. Journal of Physical Chemistry. C , v. 118, p. 15251-15259, 2014.

• FREIRE, RAFAEL L. H. ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Adsorption of Rh, Pd, Ir, and Pt on the Au(111) and Cu(111) Surfaces: A Density Functional Theory Investigation. Journal of Physical Chemistry. C , v. 118, p. 19051-19061, 2014.

• Piotrowski, Maurício J. ; Tereshchuk, Polina ; Da Silva, Juarez L. F. . Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO 2 (111) Surface. Journal of Physical Chemistry. C , v. 118, p. 140908132410005, 2014.

• 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 . Physical Review. B, Condensed Matter and Materials Physics , v. 90, p. 155206, 2014.

• MA, JIE ; YANG, JIHUI ; Wei, Su-Huai ; Da Silva, Juarez L. F. . Correlation between the electronic structures and diffusion paths of interstitial defects in semiconductors: The case of CdTe. Physical Review. B, Condensed Matter and Materials Physics , v. 90, p. 155208, 2014.

• Tereshchuk, Polina ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Atomic structure of the La/Pt(111) and Ce/Pt(111) surfaces revealed by DFT+U calculations. RSC Advances: an international journal to further the chemical sciences , v. 5, p. 521-528, 2014.

• AGUILERA-GRANJA, FAUSTINO ; Piotrowski, Maurício J. ; DA SILVA, JUAREZ L.F. . Structural and electronic properties of TM23 - pAgp (TM = Ni, Pd, and Pt) clusters in the dilute limit (p = 0-4): A density functional theory investigation. The European Physical Journal. D, Atomic, Molecular and Optical Physics (Print) , v. 67, p. 33, 2013.

• Piotrowski, Maurício J. ; NOMIYAMA, RICARDO K. ; Da Silva, Juarez L. F. . Role of van der Waals corrections for the PtX_{2} (X=O, S, Se) compounds. Physical Review. B, Condensed Matter and Materials Physics , v. 88, p. 075421, 2013.

• RONDINA, GUSTAVO G. ; Da Silva, Juarez L. F. . Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles. Journal of Chemical Information and Modeling , v. 53, p. 2282-2298, 2013.

• Tereshchuk, Polina ; Da Silva, Juarez L. F. . Density Functional Investigation of the Adsorption of Ethanol-Water Mixture on the Pt(111) Surface. Journal of Physical Chemistry. C , v. 117, p. 16942-16952, 2013.

• Tereshchuk, Polina ; Da Silva, Juarez L. . Encapsulation of small magnetic clusters in fullerene cages: A density functional theory investigation within van der Waals corrections. Physical Review. B, Condensed Matter and Materials Physics , v. 85, p. 195461, 2012.

• Cândido, Ladir ; Rabelo, J. N. Teixeira ; Da Silva, Juarez L. ; Hai, Guo-Qiang . Quantum Monte Carlo study of small aluminum clusters Al_{n} (n=213). Physical Review. B, Condensed Matter and Materials Physics , v. 85, p. 245405-1-245405-7, 2012.

• Da Silva, Juarez ; Piotrowski, Maurício J. ; Aguilera-Granja, F. . Hybrid density functional study of small Rh_{n} (n=215) clusters. Physical Review. B, Condensed Matter and Materials Physics , v. 86, p. 125430, 2012.

• Piotrowski, Maurício J. ; Piquini, Paulo ; Da Silva, Juarez L. F. . Platinum-Based Nanoalloys Pt n TM 55 n (TM = Co, Rh, Au): A Density Functional Theory Investigation. Journal of Physical Chemistry. C. (Online) , v. 116, p. 18432-18439, 2012.

• Piotrowski, Maurício J. ; Piquini, Paulo ; Zeng, Zhenhua ; Da Silva, Juarez L. F. . Adsorption of NO on the Rh , Pd , Ir , and Pt Clusters: A Density Functional Theory Investigation. Journal of Physical Chemistry. C. (Online) , v. 116, p. 20540-20549, 2012.

• Tereshchuk, Polina ; Da Silva, Juarez L. F. . Ethanol and Water Adsorption on Close-Packed 3d, 4d, and 5d Transition-Metal Surfaces: A Density Functional Theory Investigation with van der Waals Correction. Journal of Physical Chemistry. C. (Online) , v. 116, p. 24695-24705, 2012.

• Da Silva, J. L. F. . Effective coordination concept applied for phase change (GeTe)[sub m](Sb[sub 2]Te[sub 3])[sub n] compounds. Journal of Applied Physics , v. 109, p. 023502, 2011.

• Piotrowski, Mauri?cio J. ; Piquini, Paulo ; Odashima, Mariana M. ; Da Silva, J. L. F. . Transition-metal 13-atom clusters assessed with solid and surface-biased functionals. The Journal of Chemical Physics , v. 134, p. 134105, 2011.

• Walsh, Aron ; Da Silva, J. L. F. ; Wei, Su-Huai . Multi-component transparent conducting oxides: progress in materials modelling. Journal of Physics. Condensed Matter (Print) , v. 23, p. 334210, 2011.

• Piotrowski, Maurício J. ; Piquini, Paulo ; Cândido, Ladir ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. . The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13. PCCP. Physical Chemistry Chemical Physics (Print) , v. 13, p. 17242, 2011.

• Nomiyama, Ricardo ; Piotrowski, Maurício ; Da Silva, Juarez L F ; Da Silva, J. L. F. . Bulk structures of PtO and PtO_{2} from density functional calculations. Physical Review. B, Condensed Matter and Materials Physics , v. 84, p. 100101, 2011.

• Zeng, Zhen-Hua ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. ; Li, Wei-Xue . Theory of nitride oxide adsorption on transition metal (111) surfaces: a first-principles investigation. PCCP. Physical Chemistry Chemical Physics , v. 12, p. 2459, 2010.

• Zeng, Zhen-Hua ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. ; Li, Wei-Xue . Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces. Physical Review. B, Condensed Matter and Materials Physics , v. 81, p. 085408, 2010.

• Piotrowski, Maurício J. ; Piquini, Paulo ; Da Silva, J. L. F. . Density functional theory investigation of 3d , 4d , and 5d 13-atom metal clusters. Physical Review. B, Condensed Matter and Materials Physics , v. 81, p. 155446, 2010.

• Körber, C. ; Krishnakumar, V. ; Klein, A. ; Panaccione, G. ; Torelli, P. ; Walsh, A. ; Da Silva, J. L. F. ; Wei, S.-H. ; Egdell, R. G. ; Payne, D. J. . Electronic structure of In_{2}O_{3} and Sn-doped In_{2}O_{3} by hard x-ray photoemission spectroscopy. Physical Review. B, Condensed Matter and Materials Physics , v. 81, p. 165207, 2010.

• Da Silva, J. L. F. ; Kim, Hyoung ; Piotrowski, Maurício ; Prieto, Maurício ; Tremiliosi-Filho, Germano . Reconstruction of core and surface nanoparticles: The example of Pt_{55} and Au_{55}. Physical Review. B, Condensed Matter and Materials Physics , v. 82, p. 205424, 2010.

• Ganduglia-Pirovano, M. V. ; Da Silva, J. L. F. ; Sauer, J. . Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO_{2}(111). Physical Review Letters , v. 102, p. 026101, 2009.

• Walsh, A. ; Da Silva, J. L. F. ; Yan, Y. ; Al-Jassim, M. M. ; Wei, S.-H. . Origin of electronic and optical trends in ternary In_{2}O_{3}(ZnO)_{n} transparent conducting oxides (n=1,3,5) : Hybrid density functional theory calculations. Physical Review. B, Condensed Matter and Materials Physics , v. 79, p. 073105, 2009.

• Walsh, Aron ; Da Silva, J. L. F. ; Wei, Su-Huai . Walsh, Da Silva, and Wei Reply:. Physical Review Letters (Print) , v. 102, p. 159702, 2009.

• Zeng, Zhen-Hua ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. ; Deng, Hui-Qiu ; Li, Wei-Xue . Density functional theory study of the energetics, electronic structure, and core-level shifts of NO adsorption on the Pt(111) surface. Physical Review. B, Condensed Matter and Materials Physics , v. 79, p. 205413, 2009.

• Li, Yong-Hua ; Walsh, Aron ; Chen, Shiyou ; Yin, Wan-Jian ; Yang, Ji-Hui ; Li, Jingbo ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. ; Gong, X. G. ; Wei, Su-Huai . Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors. Applied Physics Letters , v. 94, p. 212109, 2009.

• Dalpian, Gustavo M. ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. ; Wei, Su-Huai . Ferrimagnetic Fe-doped GaN: An unusual magnetic phase in dilute magnetic semiconductors. Physical Review. B, Condensed Matter and Materials Physics , v. 79, p. 241201, 2009.

• Da Silva, J. L. F. ; Walsh, Aron ; Wei, Su-Huai . Theoretical investigation of atomic and electronic structures of Ga_{2}O_{3}(ZnO)_{6}. Physical Review. B, Condensed Matter and Materials Physics , v. 80, p. 214118, 2009.

• Da Silva, J. L. F. ; Walsh, Aron ; Wei, Su-Huai ; Lee, Hosun . Atomistic origins of the phase transition mechanism in Ge[sub 2]Sb[sub 2]Te[sub 5]. Journal of Applied Physics , v. 106, p. 113509, 2009.

• Park, Jun-Woo ; Eom, Seung ; Lee, Hosun ; Da Silva, J. L. F. ; Kang, Youn-Seon ; Lee, Tae-Yon ; Khang, Yoon . Publisher's Note: Optical properties of pseudobinary GeTe, Ge2Sb2Te5, GeSb2Te4, GeSb4Te7, and Sb2Te3 from ellipsometry and density functional theory [Phys. Rev. B 80, 115209 (2009)]. Physical Review. B, Condensed Matter and Materials Physics , v. 80, p. 169901, 2009.

• Walsh, Aron ; Da Silva, Juarez L. F. ; Da Silva, J. L. F. ; Wei, Su-Huai . Interplay between Order and Disorder in the High Performance of Amorphous Transparent Conducting Oxides. Chemistry of Materials , v. 21, p. 5119-5124, 2009.

• Martinho, H ; Rettori, C ; Dalpian, G M ; da Silva, J L F ; Da Silva, J. L. F. ; Fisk, Z ; Oseroff, S B . Evidence for a subtle structural symmetry breaking in EuB. Journal of Physics. Condensed Matter , v. 21, p. 456007, 2009.

• Xiang, H. ; Da Silva, Juarez ; Da Silva, J. L. F. ; Branz, Howard ; Wei, Su-Huai . Understanding the Clean Interface between Covalent Si and Ionic Al2O3. Physical Review Letters (Print) , v. 103, p. 116101, 2009.

• Park, Jun-Woo ; Eom, Seung ; Lee, Hosun ; Da Silva, Juarez ; Da Silva, J. L. F. ; Kang, Youn-Seon ; Lee, Tae-Yon ; Khang, Yoon . Optical properties of pseudobinary GeTe, Ge2Sb2Te5, GeSb2Te4, GeSb4Te7, and Sb2Te3 from ellipsometry and density functional theory. Physical Review. B, Condensed Matter and Materials Physics , v. 80, p. 115209, 2009.

• Da Silva, J. L. F. ; Stampfl, C. . Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe on Pd(111) sqrt(3)xsqrt(3)R30: All-electron density-functional calculations. Physical Review. B, Condensed Matter and Materials Physics , v. 77, p. 045401, 2008.

• Walsh, A. ; Da Silva, J. L. F. ; Wei, S.-H. ; Korber, C. ; Klein, A. ; Piper, L. F. J. ; DeMasi, A. ; Smith, K. E. ; Panaccione, G. ; Torelli, P. ; Payne, D. J. ; Bourlange, A. ; Egdell, R. G. . Nature of the Band Gap of In_{2}O_{3} Revealed by First-Principles Calculations and X-Ray Spectroscopy. Physical Review Letters , v. 100, p. 167402, 2008.

• Walsh, A. ; Da Silva, J. L. F. ; Wei, S.-H. . Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO. Physical Review Letters , v. 100, p. 256401, 2008.

• Da Silva, J. L. F. ; Yan, Y. ; Wei, S.-H. . Rules of Structure Formation for the Homologous InMO_{3}(ZnO)_{n} Compounds. Physical Review Letters , v. 100, p. 255501, 2008.

• Xiang, H. J. ; Wei, S.-H. ; Whangbo, M.-H. ; Da Silva, J. L. F. . Spin-Orbit Coupling and Ion Displacements in Multiferroic TbMnO_{3}. Physical Review Letters , v. 101, p. 037209, 2008.

• Park, J.-W. ; Baek, S. H. ; Kang, T. D. ; Lee, H. ; Kang, Y.-S. ; Lee, T.-Y. ; Suh, D.-S. ; Kim, K. J. ; Kim, C. K. ; Khang, Y. H. ; Da Silva, J. L. F. ; Wei, S.-H. . Optical properties of (GeTe, Sb[sub 2]Te[sub 3]) pseudobinary thin films studied with spectroscopic ellipsometry. Applied Physics Letters , v. 93, p. 021914, 2008.

• Walsh, A. ; Da Silva, J. L. F. ; Wei, S.-H. . Origins of band-gap renormalization in degenerately doped semiconductors. Physical Review. B, Condensed Matter and Materials Physics , v. 78, p. 075211, 2008.

• Zhang, L. ; Da Silva, J. L. F. ; Li, J. ; Yan, Y. ; Gessert, T. A. ; Wei, S.-H. . Effect of Copassivation of Cl and Cu on CdTe Grain Boundaries. Physical Review Letters , v. 101, p. 155501, 2008.

• Xiang, H. J. ; Wei, S.-H. ; Da Silva, J. L. F. ; Li, J. . Strain relaxation and band-gap tunability in ternary In_{x}Ga_{1?x}N nanowires. Physical Review. B, Condensed Matter and Materials Physics , v. 78, p. 193301, 2008.

• Da Silva, J. L. F. ; Dalpian, G. M. ; Wei, S.-H. . Carrier-induced enhancement and suppression of ferromagnetism in Zn Cr Te and Ga Cr As: origin of the spinodal decomposition. New Journal of Physics , v. 10, p. 113007, 2008.

• Walsh, A. ; Da Silva, J. L. F. ; Wei, S.-H. . Symmetry-induced transparency in conductive metal oxides for optoelectronics, p. xx, 2008.

• Da Silva, J. L. F. ; Walsh, A. ; Lee, H. . Insights into the structure of the stable and metastable (GeTe)_{m}(Sb_{2}Te_{3})_{n} compounds. Physical Review. B, Condensed Matter and Materials Physics , v. 78, p. 224111, 2008.

• Da Silva, J. L. F. ; Ganduglia-Pirovano, M. V. ; Sauer, J. ; Bayer, V. ; Kresse, G. . Hybrid functionals applied to rare-earth oxides: The example of ceria. Physical Review. B, Condensed Matter and Materials Physics , v. 75, p. 045121, 2007.

• Yan, Y. ; Da Silva, J. L. F. ; Wei, S.-H. ; Al-Jassim, M. . Atomic structure of In[sub 2]O[sub 3]ZnO systems. Applied Physics Letters , v. 90, p. 261904, 2007.

• Da Silva, J. L. F. ; Stampfl, C. . Nature of Xenon adsorption on graphite: On-top versus hollow site preference. Physical Review. B, Condensed Matter and Materials Physics , v. 76, p. 085301, 2007.

• Da Silva, J. L. F. ; Wei, S.-H. ; Zhou, J. ; Wu, X. . Stability and electronic structures of Cu[sub x]Te. Applied Physics Letters , v. 91, p. 091902, 2007.

• Da Silva, J. L. F. ; Ganduglia-Pirovano, M. V. ; Sauer, J. . Formation of the cerium orthovanadate CeVO_{4}: DFT+U study. Physical Review. B, Condensed Matter and Materials Physics , v. 76, p. 125117, 2007.

• Da Silva, J. L. F. . Stability of the Ce_{2}O_{3} phases: A DFT+U investigation. Physical Review. B, Condensed Matter and Materials Physics , v. 76, p. 193108, 2007.

• Da Silva, J. L. F. ; Stampfl, C. ; Scheffler, M. . Converged properties of clean metal surfaces by all-electron first-principles calculations. Surface Science , v. 600, p. 703-715, 2006.

• Da Silva, J. L. F. ; Barreteau, C. ; Schroeder, K. ; Bluegel, S. . All-electron first-principles investigations of the energetics of vicinal Cu surfaces. Physical Review. B, Condensed Matter and Materials Physics , v. 73, p. 125402, 2006.

• Da Silva, J. L. F. ; Schroeder, K. ; Bluegel, S. . Linear scaling of the interlayer relaxations of the vicinal Cu(p,p,p-2) surfaces with the number of atom-rows in the terraces. Surface Science , v. 600, p. 3008-3014, 2006.

• Da Silva, J. L. F. . All-electron first-principles calculations of clean surface properties of low-Miller-index Al surfaces. Physical Review. B, Condensed Matter and Materials Physics , v. 71, p. 195416, 2005.

• Da Silva, J. L. F. ; Schroeder, K. ; Bluegel, S. . First-principles investigation of the role of registry relaxations on stepped Cu(100) surfaces. Physical Review. B, Condensed Matter and Materials Physics , v. 72, p. 033405, 2005.

• Da Silva, J. L. F. ; Stampfl, C. ; Scheffler, M. . Xe adsorption on metal surfaces: First-principles investigations. Physical Review. B, Condensed Matter and Materials Physics , v. 72, p. 075424, 2005.

• Kresse, G. ; Blaha, P. ; Da Silva, J. L. F. ; Ganduglia-Pirovano, M. V. . Comment on Taming multiple valency with density functionals: A case study of defective ceria. Physical Review. B, Condensed Matter and Materials Physics , v. 72, p. 237101, 2005.

• Da Silva, J. L. F. ; Schroeder, K. ; Bluegel, S. . First-principles investigation of the multilayer relaxation of stepped Cu surfaces. Physical Review. B, Condensed Matter and Materials Physics , v. 69, p. 245411, 2004.

• Da Silva, J. L. F. ; Schroeder, K. ; Bluegel, S. . Trend for the multilayer relaxation sequence of stepped Cu surfaces. Physical Review. B, Condensed Matter and Materials Physics , v. 70, p. 245432, 2004.

• Da Silva, J. L. F. ; Stampfl, C. ; Scheffler, M. . Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations. Physical Review Letters , v. 90, p. 066104, 2003.

• Fuchs, M. ; Da Silva, J. L. F. ; Stampfl, C. ; Neugebauer, J. ; Scheffler, M. . Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation. Physical Review. B, Condensed Matter and Materials Physics , v. 65, p. 245212, 2002.

• Alves, H. W. L. ; Alves, J. L. A. ; Da Silva, J. L. F. ; Leite, J. R. ; Nogueira, R. A. . Theoretical LEED parameters for the zinc-blende GaN (110) surface. Materials Science and Engineering. B, Solid State Materials for Advanced Technology , v. 59, p. 258-260, 1999.

• Da Silva, J. L. F. ; Enderlein, R. ; Scolfaro, L. M. R. ; Leite, J. R. ; Tabata, A. ; Lischka, K. ; Schikora, D. ; Bechstedt, F. . Surface Reconstruction and MBE Growth of Cubic GaN (001) GaAs: A total energy Study. Materials Science Forum , v. 264, p. 1197, 1998.

• Castineira, J. L. P. ; Leite, J. R. ; Da Silva, J. L. F. ; Scolfaro, L. M. R. ; Alves, J. L. A. ; Alves, H. W. L. . Electronic structure and stability of Be impurities in cubic boron nitride. Physica Status Solidi. B, Basic Research , v. 210, p. 401-405, 1998.

• Da Silva, J. L. F. ; Canuto, S. . The frequency dependence of the first dipole hyperpolarizability of dimethylaminoindoaniline. Journal of Molecular Structure. Theochem (Print) , v. 394, p. 181-185, 1997.

• Pinheiro, Gabriel A. ; Da Silva, Juarez L. F. ; SOARES, MARINALVA D. ; QUILES, MARCOS G. . A Graph-Based Clustering Analysis of the QM9 Dataset via SMILES Descriptors. Lecture Notes in Computer Science. 122ed.: Springer International Publishing, 2020, v. , p. 421-433.

• Amaral, R.C. ; Mucelini, J. ; Seminovski, Y. ; Da Silva, J.L.F. . From Bulk CeO 2 to Transition-Metal Clusters Supported on the CeO 2 (111) Surface: A Critical Discussion. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. 1ed.: Elsevier, 2017, v. , p. 452-459.

• Zhou, J. ; Wu, X. ; Yan, Y. ; Asher, S. ; Da Silva, Juarez L. F. ; Wei, S.-H. . The Mechanism of J-V. In: Material Research Society Spring Meeting, 2007, San Francisco, Estados Unidos. Mater. Res. Soc. Symp. Proc. (in Thin-Film Compound Semiconductor Photovoltacs-2007) edited by T. Gessert, S. Marsillac, T. Wada, K. Durose, C. Heske, 2007. v. 1012.

• Castineira, J. L. P. ; Leite, J. R. ; Da Silva, Juarez L. F. ; Scolfaro, L. M. R. ; Alves, J. L. A. ; Alves, H. W. L. . Electronic Structure and Stability of Native Defects in Cubic Boron Nitride. In: 24th Int. Conf. on Phys. Semicond. (ICPS-24), 1998, Jerusalem, Israel. Proc. ICPS-24. Singapore: Worl Scientific, 1998.

• Bastos, C. M. O. ; SABINO, F. P. ; Faria, Jr., P. E. ; Campos, T. ; Da Silva, Juarez L. F. ; Sipahi, G. M. . New Algorithm to Obtain the k.p Parameters From Band-Structure Calculations: The Example of GaAs. In: XVII Brazilian Workshop on Semiconductor Physics, 2015, Uberlância, Brasil. XVII Brazilian Workshop on Semiconductor Physics, 2015.

• Rosalino, I. ; GUEDES-SOBRINHO, DIEGO ; CHAVES, ANDERSON S. ; SEMINOVSKI, YOHANNA ; Da Silva, Juarez L. F. . Atomic and Electronic Structure of (MO2)n Cluster (M = Ti, Ce and Sn) n = 1-15, using Density Functional Theory. In: XIV Brazilian Material Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Brazilian Material Research Society Meeting, 2015.

• Batista, K. E. A. ; Da Silva, Juarez L. F. ; Piotrowski, Maurício J. . A Theoretical Investigation of the Structural and Electronic Properties of 55-Atom Nanoclusters: The Example of Y, Zr, Nb, Mo, Tc, and Pt. In: XIV Brazilian Material Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Brazilian Material Research Society Meeting, 2015.

• Tereshchuk, Polina ; FERNÁNDEZ, PABLO S. ; Da Silva, Juarez L. F. ; Tremiliosi-Filho, Germano . Adsorption of Glycerol on the Ideal and Reconstructed Pt(hkl) Surfaces: Ab initio Density Functional Theory Calculations. In: XIV Brazilian Materials Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Brazilian Materials Research Society Meeting, 2015.

• FREIRE, RAFAEL L. H. ; Tereshchuk, Polina ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Strained Transition Metal Substrates and its Effects on the Adsorption of Water and Ethanol. In: 2015 Psi-K Meeting, 2015, San Sebastian, Espanha. 2015 Psi-K Meeting, 2015.

• SEMINOVSKI, YOHANNA ; Tereshchuk, Polina ; FREIRE, RAFAEL L. H. ; UNGUREANU, CRINA G. ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . The Role of Charge Transfer in the Oxidation State Change of Ce Atoms in the TM 13/CeO2(111) Systems (TM = Pd, Ag, Pt, Au): A DFT+U. In: 2015 Psi-K Meeting, 2015, San Sebastian, Espanha. 2015 Psi-K Meeting, 2015.

• FERNÁNDEZ, PABLO S. ; MARTINS, CAUÊ A. ; ANGELUCCI, CAMILO A. ; FERNANDES GOMES, JANAINA ; Tereshchuk, Polina ; Da Silva, Juarez L. F. ; CAMARA, GIUSEPPE A. ; MARTINS, MAR''A E. ; Tremiliosi-Filho, Germano . Electro-Oxidación de Glicerol en Superficies de Pt con Diferente Estructura Superficial. In: XIX Congresso Argentino de Fisíco-Química e Química Inorgânica, 2015, Buenos Aires, Argentina. XIX Congresso Argentino de Fisíco-Química e Química Inorgânica, 2015.

• CHAVES, ANDERSON S. ; GUEDES-SOBRINHO, DIEGO ; RONDINA, G. G. ; Tereshchuk, Polina ; Piotrowski, Maurício J. ; Da Silva, Juarez L. F. . Theoretical Investigation of the Evolution of the Physical and Chemical Properties of Unary and Binary Subnanometer Cun, Ptn, and (PtCu) n Clusters. In: XIV Brazilian Material Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Brazilian Material Research Society Meeting, 2015.

• Bastos, C. M. O. ; SABINO, FERNANDO P. ; Faria, Jr., P. E. ; Campos, T. ; Sipahi, G. M. ; Da Silva, Juarez L. F. ; Sabino, Fernando P. . Determination of k.p Parameters From Pre-Existing Band Structure. In: XXXVIII Encontro Nacional de F sica da Matéria Condensada, 2015, Fo\ do Iguaçu, Brasil. XXXVIII Encontro Nacional de F sica da Matéria Condensada, 2015.

• REGO, C. R. C. ; Tereshchuk, Polina ; DE OLIVEIRA, LUIZ NUNES ; Da Silva, Juarez L. F. . Structural and Electronic Properties of Bulk Graphite: A DFT investigation within van der Wall Corrections. In: XXXVIII Encontro Nacional de Física da Matéria Condensada, 2015, Foz do Iguaçu, Brasil. XXXVIII Encontro Nacional de Física da Materia Condensada, 2015.

• Batista, K. E. A. ; Da Silva, Juarez L. F. ; Piotrowski, Maurício J. . Propriedades Estruturaus e Eletrônicas de Nanoclusters de 55-Átomos de Y ? Tc e Pt via Teoria do Funcional da Densidade. In: Workshop on Nanociência UNIFRA, 2015, Santa Maria, Brasil. Workshop on Nanociência UNIFRA, 2015.

• BESSE, L. Z. ; Tereshchuk, Polina ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . The Role of the van der Waals Interactions in the Adsorption of Ethanol on Transition-Metal Clusters. In: Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, 2015, Berlin, Alemanha. Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials, 2015.

• Sabino, Fernando P. ; OLIVEIRA, LUIZ NUNES ; Da Silva, Juarez L. F. . Roles of the Cation Atomic Radius and s-d Hybridization in the Stability of the gallia Ga2O3 Structure. In: XIV Brazilian Material Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Brazilian Material Research Society Meeting, 2015.

• SEMINOVSKI, YOHANNA ; Tereshchuk, Polina ; Piotrowski, Maurício J. ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Transition-Metal Clusters, Ethanol, and Water Supported on the CeO2(111) Surface: A Theoretical Investigation. In: XIV Brazilian Material Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Brazilian Material Research Society Meeting, 2015.

• Tereshchuk, Polina ; SEMINOVSKI, YOHANNA ; FREIRE, RAFAEL L. H. ; Piotrowski, Maurício J. ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Transition-Metal Clusters Supported on the CeO2(111) Surface: A Density Functional Theory Investigation. In: XXXVIII Encontro da Sociedade Brasileira de Química, 2015, Aguas de Lindóia, Brasil. XXXVIII Encontro da Sociedade Brasileira de Química, 2015.

• OLIVEIRA, LUIZ NUNES ; Sabino, Fernando P. ; Da Silva, Juarez L. F. . Why does Ga2O3 crystallize in the gallia structure, while Al2O3 and In2O3 do not?. In: XXXVIII Encontro Nacional de Fésica da Matéria Condensada, 2015, Foz do Iguaçu, Brasil. XXXVIII Encontro Nacional de Fésica da Matéria Condensada, 2015.

• BESSE, RAFAEL ; SABINO, FERNANDO P. ; Da Silva, Juarez L. F. . Density Functional Theory Study of Structural, Electronic and Optical Properties of Quaternary Chalcogenide Semiconductors Cs2MIIMIV3Q8. In: XIV Braziian Material Research Society Meeting, 2015, Rio de Janeiro, Brasil. XIV Braziian Material Research Society Meeting, 2015.

• FREIRE, RAFAEL L. H. ; Tereshchuk, Polina ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Strain Effects on Properties of Water and Ethanol Adsorbed on Transition Metal Substrates. In: 7th International Workshop on Surface Physics Molecular Nanostructures, 2015, Trzebnica, Polônia. 7th International Workshop on Surface Physics Molecular Nanostructures, 2015.

• RONDINA, G. G. ; CEZAR, H. M. ; Da Silva, Juarez L. F. . GOTNano: A Package to Perform Global Optimization and Thermodynamic Properties of Nanoparticles. In: XIII Encontro da Sociedade Brasileira de Pesquisa em Materiais, 2014, João Pessoa, Brasil. XIII Encontro da Sociedade Brasileira de Pesquisa em Materiais, 2014.

• BESSE, L. Z. ; Tereshchuk, Polina ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . Adsorption of Water and Ethanol on Transition-Metal 13-Atom Clusters: A Density Functional Theory Study. In: Density Functional Theory Meets Quantum Information Theory, 2014, Araraquara, Brasil. Density Functional Theory Meets Quantum Information Theory, 2014.

• PEREZ, Y. S. ; Tereshchuk, Polina ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . DFT Investigation of Water Adsorption on the Pt4/CeO2(111) Substrate. In: Density Functional Theory Meets Quantum Information Theory, 2014, Araraquara, Brasil. Density Functional Theory Meets Quantum Information Theory, 2014.

• CHAVES, ANDERSON S. ; GUEDES SOBRINHO, D. ; NOMIYAMA, R. K. ; Piotrowski, Maurício J. ; RONDINA, G. G. ; Da Silva, Juarez L. F. . Electronic Properties and Structural Formation of Binary Pt-based Clusters. In: 10th Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), 2014, Santiago, Chile. 10th Congress of the World Association of Theoretical and Computational Chemists, 2014.

• FREIRE, RAFAEL L. H. ; Tereshchuk, Polina ; KIEJNA, ADAM ; Da Silva, Juarez L. F. . Transition Metals (Rh, Pd, Ir, Pt) Adsorption on Cu(111) and Au(111) Surfaces: A Theoretical Investigation. In: 10th Congress of the World Association of Theoretical and Computational Chemists (WATOC 2014), 2014, Santiago, Chile. Congress of the World Association of Theoretical and Computational Chemists, 2014.

• SABINO, F. P. ; DE OLIVEIRA, LUIZ NUNES ; Da Silva, Juarez L. F. . The Role of the Atomic Radius and d-States in the Crystal Structure of Al2O3 (A = Al, Ga, In) Oxides. In: Escola de Estrutura electrônica do Centro de Pesquisas de Juelich, 2014, Juelich, Alemanha. Escola de Estrutura electrônica do Centro de Pesquisas de Juelich, 2014.

• GUEDES SOBRINHO, D. ; UNGUREANU, C. G. ; CHAVES, ANDERSON S. ; NOMIYAMA, R. K. ; Tereshchuk, Polina ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Environment Effects on TransitionNanoclusters with 55 Atoms Metal. In: Material Research Society Fall Meeting 2014, 2014, Boston, Estados Unidos. Material Research Society Fall Meeting 2014, 2014.

• REGO, C. R. C. ; Tereshchuk, Polina ; DE OLIVEIRA, LUIZ NUNES ; Da Silva, Juarez L. F. . Bulk properties of Graphite: A DFT investigation within van der Wall Corrections. In: Density Functional Theory Meets Quantum Information Theory, 2014, Araraquara, Brasil. Density Functional Theory Meets Quantum Information Theory, 2014.

• GUEDES SOBRINHO, D. ; UNGUREANU, C. G. ; CHAVES, ANDERSON S. ; Tereshchuk, Polina ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Challenges in the Study of Transition-Metal Nanoclusters. In: XIII Encontro da Sociedade Brasileira de Pesquisa de Materiais, 2014, João Pessoa, Brasil. XIII Encontro da Sociedade Brasileira de Pesquisa de Materiais, 2014.

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• Tereshchuk, Polina ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Theoretical Investigation of Small Transition-Metal Clusters Supported on the CeO2 (111) Surface. In: Density Functional Theory Meets Quantum Information Theory, 2014, Araraquara, Brasil. Density Functional Theory Meets Quantum Information Theory, 2014.

• BESSE, L. Z. ; Tereshchuk, Polina ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . Water and Ethanol Adsorption on Transition-Metal Clusters. In: XIII Encontro da Sociedade Brasileira de Pesquisa em Materiais, 2014, João Pessoa, Brasil. XIII Encontro da Sociedade Brasileira de Pesquisa em Materiais, 2014.

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• NOMIYAMA, R. K. ; GUEDES SOBRINHO, D. ; CHAVES, ANDERSON S. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Platinum-Iron Nanoalloys (PtnFe55-n , n = 6, 13, 20, 28, 35, 42, and 49): A Density Functional Theory Investigaiton. In: 2o Encontro de Ciência e Engenharia de MateriaisTransporte, Sustentabilidade e Inovação, 2014, São Carlos, Brasil. 2o Encontro de Ciência e Engenharia de MateriaisTransporte, Sustentabilidade e Inovação, 2014.

• GUEDES SOBRINHO, D. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . The Role of Ligands Effect in the Atomic and Electronic Structure of Pt55 and Au55 Nanoclusters. In: American Physical Society March Meeting 2014, 2014, Denver, Estados Unidos. American Physical Society March Meeting 2014, 2014.

• GUEDES SOBRINHO, D. ; NOMIYAMA, R. K. ; CHAVES, ANDERSON S. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Binary Platinum-Based (Ptn TM55-n, TM = Fe, Co, Ni, Cu, Zn) Nanoclusters: A Density Functional Theory Investigation. In: American Physical Society March Meeting 2014, 2014, Denver, Estados Unidos. American Physical Society March Meeting 2014, 2014.

• UNGUREANU, C. G. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . An Ab-initio Investigation of the Atomic Structure of the 3d, 4d, and 5d 55- Atom Transitional Metals Nanoparticles. In: Simpósio Brasileiro de Química Teorica 2013, 2013, Angra dos Reis, Brasil. Simpósio Brasileiro de Química Teorica 2013, 2013.

• Tereshchuk, Polina ; Da Silva, Juarez L. F. . Glycerol Adsorption on Open and Close-Packed Pt Surfaces. In: XVII Simpósio Brasileiro de Química Teorica 2013, 2013, Angra dos Reis, Brasil. XVII Simpósio Brasileiro de Química Teorica 2013, 2013.

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• NOMIYAMA, R. K. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Platinum-Nickel Nanoclusters PtnNi55-n: A Density Functional Theory Investigation. In: XII Encontro da Sociedade Brasileira de Pesquisa em Materiais 2013, 2013, Campos do Jordão, Brasil. XII Encontro da Sociedade Brasileira de Pesquisa em Materiais 2013, 2013.

• CHAVES, ANDERSON S. ; RONDINA, G. G. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . A First-Principles Investigation of the Atomic and Electronic Structure of Ptn, Cun and (PtCu)n (n = 2-14) Clusters. In: Density-Functional Theory and Beyond: Computational Materials Science for Real Materials, 2013, Trieste, Itália. Density-Functional Theory and Beyond: Computational Materials Science for Real Materials, 2013.

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• RONDINA, G. G. ; Da Silva, Juarez L. F. . Revised Basin Hopping Monte Carlo Algorithm Applied for Nanoparticles. In: American Physical Society March Meeting 2013, 2013, Baltimore, Estados Unidos. American Physical Society March Meeting 2013, 2013.

• MURARI, J. F. J. ; DELBEM, A. C. B. ; Da Silva, Juarez L. F. . Atomic Structure of Nanoparticles: A Genetic Algorithm Investigation. In: INTERNATIONAL SYMPOSIUM ON SMALL PARTICLES AND INORGANIC CLUSTERS XVI, 2012, Leuven, Belgica. INTERNATIONAL SYMPOSIUM ON SMALL PARTICLES AND INORGANIC CLUSTERS XVI, 2012.

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• CHAVES, ANDERSON S. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Atomicstructure of Ptn and Cun clusters: A density functional theory investigation. In: Theoretical Chemistry in Rio - Meeting to honor the 65th birthday of Marco Antonio Chaer Nascimento, 2012, Rio de Janeiro, Brasil. Theoretical Chemistry in Rio - Meeting to honor the 65th birthday of Marco Antonio Chaer Nascimento, 2012.

• GEORGETTI, F. ; CHAVES, ANDERSON S. ; Da Silva, Juarez L. F. . Determinação da estrutura atômica e de propriedades de clusters de alumínio usando a teoria do funcional da densidade. In: 20 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2012, São Paulo, Brasil. 20 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2012.

• RONDINA, G. G. ; DA SILVA, JUAREZ L.F. . Atomic Structure of Lennard-Jones Nanoparticles Employing the Basin Hopping Monte Carlo Algorithm. In: III Escola Luso-Brasileira de computação evolutiva, 2012, São Carlos, Brasil. III Escola Luso-Brasileira de computação evolutiva, 2012.

• MURARI, J. F. J. ; DELBEM, A. C. B. ; DA SILVA, JUAREZ L.F. . Algoritmo Genético Aplicado para Clusters de Lennard-Jones. In: III Escola Luso-Brasileira de computação evolutiva, 2012, São Carlos, Brasil. III Escola Luso-Brasileira de computação evolutiva, 2012.

• Piotrowski, Maurício ; Piquini, Paulo ; DA SILVA, JUAREZ L.F. . A Density Functional Study of Platinum-Based Nanoalloys Ptn TM(55-n) (TM = Co, Rh, Au). In: International Symposium on Electrocatalysis: New concepts and Approaches, 2012, Maragogi, Brasil. International Symposium on Electrocatalysis: New concepts and Approaches, 2012.

• Piotrowski, Maurício ; Piquini, Paulo ; Zeng, Zhen-Hua ; DA SILVA, JUAREZ L.F. . A Density Functional Study of the Adsorption of NO on the Rh13, Pd13, Ir13, and Pt 13 Clusters. In: International Symposium on Electrocatalysis: New Concepts and Approaches, 2012, Maragogi, Brasil. International Symposium on Electrocatalysis: New Concepts and Approaches, 2012.

• Prieto, Maurício ; Tereshchuk, Polina ; DA SILVA, JUAREZ L.F. ; Tremiliosi-Filho, Germano . Surface Restructuring of Pt Monolayers on Vicinal Au(hkl) Surfaces. In: International Symposium on Electrocatalysis: New Concepts and Approaches, 2012, Maragogi, Brasil. International Symposium on Electrocatalysis: New Concepts and Approaches, 2012.

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• AGE, P. R. P. S. ; DA SILVA, JUAREZ L.F. . Otimização de Potenciais Empíricos para Nanopartículas. In: 20 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2012, São Paulo, Brasil. 20 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2012.

• Tereshchuk, Polina ; DA SILVA, JUAREZ L.F. . A Density Functional Theory Investigation of the Adsorption of Ethanol and Water Mixture on Pt(111) Surface. In: International Synposium on Electrocatalysis: New Concepts and Approaches, 2012, Maragogi, Brasil. International Synposium on Electrocatalysis: New Concepts and Approaches, 2012.

• Tereshchuk, Polina ; DA SILVA, JUAREZ L.F. . Ethanol and Water Adsorption on Compact Transition Metal Surfaces: A Density functional Theory Investigation. In: International Simposium on Electrocatalysis: New Concepts and Approaches, 2012, Maragogi, Brasil. International Simposium on Electrocatalysis: New Concepts and Approaches, 2012.

• Tereshchuk, Polina ; DA SILVA, JUAREZ L.F. . Density Functional Theory Investigation of the Physical Properties of small Fe, Co, and Ni Clusters Encapsulated into Fullerenes. In: XI Encontro da Sociedade Brasileira de Pesquisa em Materiais, 2012, Florianopolis, Brasil. XI Encontro da Sociedade Brasileira de Pesquisa em Materiais, 2012.

• Tereshchuk, Polina ; DA SILVA, JUAREZ L.F. . Transition-Metal Clusters Encapsulated into Fullerenes: A Density Functional Investigation. In: Theoretical Chemistry in Rio - Meeting to Honor the 65th Birthday of Marco Antonio Chaer Nascimento, 2012, Rio de Janeiro, Brasil. Theoretical Chemistry in Rio - Meeting to Honor the 65th Birthday of Marco Antonio Chaer Nascimento, 2012.

• FREIRE, RAFAEL L. H. ; DA SILVA, JUAREZ L.F. . Investigação da Estrutura Atômica de Superfícies de Platina Utilizando a Teoria do Funcional da Densidade. In: II Semana Integrada do Instituto de Física de São Carlos, 2012, São Carlos. II Semana Integrada do Instituto de Física de São Carlos, 2012.

• NOMIYAMA, R. K. ; Piotrowski, Maurício ; DA SILVA, JUAREZ L.F. . Nova Estrutura Identificada para o Óxido de Platina por Meio de Cálculos da Teoria do Funcional da Densidade. In: XV Simpósio em Ciência e Engenharia de Materiais - SICEM, 2012, São Carlos, Brasil. XV Simpósio em Ciência e Engenharia de Materiais - SICEM, 2012.

• NOMIYAMA, R. K. ; Piotrowski, Maurício ; DA SILVA, JUAREZ L.F. . New Crystal Structures Identified for Platinum Oxides Using Density Functional Theory Calculations. In: Theoretical Chemistry in Rio - Meeting to Honor the 65th Birthday of Prof. Marco A. Chaer Nascimento, 2012, Rio de Janeiro, Brasil. Theoretical Chemistry in Rio - Meeting to Honor the 65th Birthday of Prof. Marco A. Chaer Nascimento, 2012.

• DA SILVA, JUAREZ L.F. . Desafios no Estudo de Clusters e Nanopartículas de Metais de Transição. In: XIII Escola Brasileira de Estrutura Eletrônica, 2012, Cuiaba, Brasil. XIII Escola Brasileira de Estrutura Eletrônica, 2012.

• DA SILVA, JUAREZ L.F. ; Piotrowski, Maurício . A Density Functional Theory Investigation of Supported Transition-Metals on the CeO2(111) Surface. In: International Symposium on Electrocatalysis: New Concepts and Approaches, 2012, Maragogi, Brasil. International Symposium on Electrocatalysis: New Concepts and Approaches, 2012.

• DA SILVA, JUAREZ L.F. ; NOMIYAMA, R. K. ; Piotrowski, Maurício . New Crystal Structrues Identified for PtO and PtO2 using DFT calculations. In: American Physical Society March Meeting 2012, 2012, Boston, Estados Unidos. American Physical Society March Meeting 2012, 2012.

• VALENTE, E. C. A. ; Da Silva, Juarez L. F. . Estudo da Eficiência do Método Conjugated Gradient para Nanopartículas. In: 19 Simpósio Internacional de Iniciação científica da Universidade de São Paulo, 2011, São Carlos, Brasil. 19 Simpósio Internacional de Iniciação científica da Universidade de São Paulo, 2011.

• RONDINA, G. G. ; Da Silva, Juarez L. F. . Caracterização das Propriedades Físicas e Químicas das Moléculas de Etanol, Água, Dióxido de Carbono, e Hidrogênio Usando Teoria do Funcional da Densidade. In: 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011, São Carlos, Brasil. 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011.

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• Piotrowski, Maurício ; Odashima, Mariana M. ; Piquini, Paulo ; Da Silva, Juarez L. F. . Transition-Metal 13-Atom Clusters Assessed with Solid and Surface-Biased Functionals. In: Encontro Nacional de Física da Matéria Condensada - Foz do Iguaçu 2011, 2011, Foz do Iguaçu, Brasil. Encontro Nacional de Física da Matéria Condensada - Foz do Iguaçu 2011, 2011.

• Piotrowski, Maurício ; Piquini, Paulo ; Cândido, Ladir ; Da Silva, Juarez L. F. . The Role of Localization in the Atomic Structure of Transition-Metal 13-Atom Clusters. In: Encontro Nacional de Física da Matéria Condensada - Foz do Iguaçu 2011, 2011, Foz do Iguaçu, Brasil. Encontro Nacional de Física da Matéria Condensada - Foz do Iguaçu 2011, 2011.

• AUDI, P. C. B. ; DELBEM, A. C. B. ; Da Silva, Juarez L. F. . Estudo da Eficiência do Método Simulated Annealing para Obter a Estrutura Atômica de Nanopartículas.. In: 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011, São Paulo, Brasil. 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011.

• Tereshchuk, Polina ; Da Silva, Juarez L. F. . Ethanol and Glycerol Adsorption on the Pt(111) Surface: The Role of van der Waals Interactions. In: Advanced School on Computational Materials Science for Envery and Environmental Applications - São Paulo ICTP/TWAS, 2011, Santo André, Brasil. Advanced School on Computational Materials Science for Envery and Environmental Applications - São Paulo ICTP/TWAS, 2011.

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• SCAMPARINI, T. H. S. ; Tereshchuk, Polina ; Da Silva, Juarez L. F. . Estrutura Atômica de Pt-Rh Nanoalloys Usando a Teoria do Funcional da Densidade. In: 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011, São Paulo, Brasil. 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011.

• LOPES, V. F. P. ; RONDINA, G. G. ; Piotrowski, Maurício ; Da Silva, Juarez L. F. . Atomic Structure of Pt-Ni Nanoalloys: A Basin-Hopping Monte Carlo Study. In: 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011, São Carlos. Workshop de Iniciação Científica do Instituto de Física de São Carlos, 2011.

• FARIA, W. J. G. J. ; Da Silva, Juarez L. F. . Parametrização de Potenciais Empíricos Usando Dados da Teoria do Funcional da Densidade. In: 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011, São Paulo, Brasil. 19 Simpósio Internacional de Iniciação Científica da Universidade de São Paulo, 2011.

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• Piotrowski, Maurício ; Piquini, Paulo ; Cândido, Ladir ; Da Silva, Juarez L. F. . The Role of Localization in the Atomic Structure of Transition-Metal 13-Atom Clusters. In: Fritz-Haber Institute Conference in Honor of 60 Birthday Prof. Dr. Matthias Scheffler, 2011, Berlin, Alemanha. Fritz-Haber Institute Conference in Honor of 60 Birthday Prof. Dr. Matthias Scheffler, 2011.

• Da Silva, Juarez L. F. . Ethanol Adsorption on Transition-Metal Surfaces and Nanoparticle: Problems for Molecular Adsorption. In: Advanced School on Computational Materials Science for Energy and Environmental Applications: São Paulo ICTP/TWAS, 2011, Santo André, Brasil. Advanced School on Computational Materials Science for Energy and Environmental Applications: São Paulo ICTP/TWAS, 2011.

• DA SILVA, JUAREZ L.F. . Ethanol Adsorption on Transition-Metal Surfaces: A Density Functional Study. In: Psi-K 2010 Conference, 2010, Berlim, Alemanha. ., 2010.

• Piotrowski, Maurício J. ; Piquini, Paulo ; DA SILVA, JUAREZ L.F. . Density Functional Theory Investigation of the 3d, 4d, and 5d 13-Atom Metal Clusters. In: 2010 Psi-K Conference, 2010, Berlim, Alemanha. ., 2010.

• Piotrowski, Maurício J. ; Piquini, Paulo ; DA SILVA, JUAREZ L.F. . A Density Functional Theory Investigation of the 3d, 4d, and 5d 13-Atom Transition-Metal Clusters. In: Encontro Brasileiro da matéria condensada, 2010, Águas de Lindóia, Brasil. ., 2010.

• Ganduglia-Pirovano, M. V. ; DA SILVA, JUAREZ L.F. ; POPA, C. ; Sauer, J. . Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO2(111). In: Psi-K 2010 Conference, 2010, Berlim, Alemanha. ., 2010.

• Ganduglia-Pirovano, M. V. ; DA SILVA, JUAREZ L.F. ; POPA, C. ; Sauer, J. . Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO2(111). In: Workshop on Cerium oxide, 2010, Modena, Itália. ., 2010.

• Piquini, Paulo ; Piotrowski, Maurício J. ; DA SILVA, JUAREZ L.F. . 3d, 4d, and 5d Transition Metal Clusters: The Case of 13-Atoms. In: International Symposium on advanced Materials and nanostructures Brazil-Chile-Mexico-Canada, 2010, Tuxtla Gutierrez, Mexico. ., 2010.

• DA SILVA, JUAREZ L.F. ; Walsh, Aron ; Wei, Su-Huai ; Lee, Hosun . Atomistic Origins of the Phase Transition Mechanism in Ge5Sb5Te5. In: Material Research Society Spring Meeting, 2010, São Francisco, Estados Unidos. ., 2010.

• Piquini, Paulo ; Piotrowski, Maurício J. ; DA SILVA, JUAREZ L.F. . A Density Functional Theory Investigation of the 3d, 4d, and 5d 13-Atom Transition-Metal Clusters. In: Americal Physical Society March Meeting, 2010, Portland, Estados Unidos. ., 2010.

• Da Silva, Juarez L. F. ; Walsh, A. ; Lee, Hosun . Insights Into the Structure of the Stable and Metastable (GeTe)m(Sb2Te3)n Compounds. In: Americal Physical Society March Meeting, 2009, Pittsburgh, Estados Unidos. ., 2009.

• Zhang, L. ; Da Silva, Juarez L. F. ; Li, Jingbo ; Yan, Y. ; Gessert, T. A. ; Wei, Su-Huai . Effect of Co-Passivation of Cl and Cu on CdTe Grain Boundaries. In: Material Research Society Spring Meeting, 2009, São Francisco, Estados Unidos. ., 2009.

• Ganduglia-Pirovano, M. V. ; Da Silva, J. L. F. ; Sauer, J. . Density functional calculations of the structure of near-surface oxygen vacancies and electron localization on CeO2(111). In: Americal Physical Society March Meeting, 2009, Pittsburgh, Estados Unidos. ., 2009.

• Lee, Hosun ; Park, J.-W. ; Kang, Y.-S. ; Lee, T.-Y. ; Suh, D.-S. ; Kim, K. J. ; Kim, C. K. ; Da Silva, Juarez L. F. . Dielectric Function and Critical Point of GeSbTe Pseudo-Binary Compound Thin Films. In: Americal Physical Society March Meeting, 2009, Pittsburgh, Estados Unidos. ., 2009.

• Da Silva, Juarez L. F. ; Walsh, A. ; Wei, Su-Huai ; Lee, Hosun . Atomistic Origins of the Phase Transition Mechanism in Ge5Sb5Te5. In: Americal Physical Society March Meeting, 2009, Pittsburgh, Estados Unidos. ., 2009.

• Wei, Su-Huai ; Walsh, Aron ; Da Silva, Juarez L. F. . Electron Mediated Ferromagnetism in Cobalt Doped ZnO. In: Americal Physical Society March Meeting, 2009, Pittsburgh, USA. ., 2009.

• Da Silva, Juarez L. F. ; Walsh, Aron ; Lee, Hosun . Insights Into the Structure of the Stable and Meta-Stable (GeTe)m(Sb2Te3)n Compounds. In: Americal Physical Society March Meeting, 2009, Pittsburgh, Estados Unidos. ., 2009.

• Zhang, L. ; Da Silva, Juarez L. F. ; Li, Jingbo ; Yan, Y. ; Gessert, T. A. ; Wei, Su-Huai . Effect of Co-Passivation of Cl and Cu on CdTe Grain Boundaries. In: Americal Physical Society March Meeting, 2009, Pittsburgh, USA. ., 2009.

• Walsh, Aron ; Da Silva, Juarez L. F. ; Yan, Y. ; Wei, Su-Huai . Control of the Optical and Electronic Structure Properties of Multi-Component Transparent Conducting Oxides from First-Principles Calculations. In: Material Research Society Fall Meeting, 2008, Boston, Estados Unidos. ., 2008.

• Da Silva, Juarez L. F. ; Dalpian, Gustavo M. ; Wei, Su-Huai . Carrier-Induced Enhancement and Suppression of Ferromagnetism in ZnTe:Cr and GaAs:Cr: Origin of the Spinodal Decomposition. In: 29th International Conference on the Physics of Semiconductors, 2008, Rio de Janeirio, Brasil. ., 2008.

• Da Silva, J. L. F. ; Yan, Y. ; Wei, Su-Huai . Structure Model of the Homologous InMO3(ZnO)n Compounds. In: Materials Research Society Spring Meeting, 2008, São Francisco, Estados Unidos. ., 2008.

• Walsh, Aron ; Da Silva, Juarez L. F. ; Wei, Su-Huai ; Körber, C. ; Klein, A. ; Piper, L. F. J. ; DeMasi, A. ; Smith, K. E. ; Panaccione, G. ; Torelli, P. ; Payne, D. J. ; Bourlange, A. ; Egdell, R. G. . Nature of the Bandgap in In2O3 Revealed by First-Principles Calculations and X-ray Spectroscopy. In: Americal Physical Society March Meeting, 2008, New Orleans, Estados Unidos. ., 2008.

• Da Silva, Juarez L. F. ; Dalpian, Gustavo M. ; Wei, Su-Huai . Suppresion of Ferromagnetism in ZnxCr{1-x}Te: A DFT Study. In: Americal Physical Society March Meeting, 2008, New Orleans, Estados Unidos. ., 2008.

• Park, Jun-Woo ; Lee, Hosun ; Kang, Y.-S. ; Lee, T.-Y. ; Suh, D.-S. ; Kim, K. J. ; Kim, C. K. ; Khang, Y. H. ; Da Silva, Juarez L. F. . Dielectric Function and Critical Points of (GeTe, Sb2Te3) Pseudo-Binary thin Films Studied with Spectroscopic Ellipsometry. In: 29th International Conference on the Physics of Semiconductors, 2008, Rio de Janeiro, Brasil. ., 2008.

• Da Silva, Juarez L. F. ; Wei, S.-H. ; Zhou, J. ; Wu, X. . Structure and Electronic Properties of Cu_xTe. In: Materials Research Society Spring Meeting, 2007, San Francisco, Estados Unidos. Livro de Resumos, 2007. v. 1.

• Da Silva, Juarez L. F. ; Wei, S.-H. . Stability, Electronic and Optical Properties of In2O3(ZnO)n. In: American Physical Society March Meeting, 2007, Denver, Estados Unidos. Livro de Resumos, 2007. v. 1.

• Da Silva, Juarez L. F. ; Ganduglia-Pirovano, M. V. ; Sauer, J. ; Bayer, V. ; Kresse, G. . Ground State Properties of Cerium Oxides: A Hybrid Functional Study. In: 11th International conference on theoretical aspects of catalysis, 2006, Berlim, Alemanha. Livro de Resumos. Berlin, 2006. v. 1.

• Ganduglia-Pirovano, M. V. ; Da Silva, Juarez L. F. ; Kresse, G. ; Sauer, J. . Theoretical Insights into Oxygen Defects on Transition Metal and Rare Earth Oxide Surfaces. In: 24th European Conference on Surface Science, 2006, Paris, França. Livro de Resumos, 2006. v. 1.

• Da Silva, Juarez L. F. ; Ganduglia-Pirovano, M. V. ; Sauer, J. . The Stability of Oxygen Defects on the CeO2(111) Surface. In: 23th European Conference on Surface Science, 2005, Berlim, Alemanha. Livro de Resumos, 2005. v. 1.

• Da Silva, Juarez L. F. ; Schroeder, K. ; Bluegel, S. . Multilayer Relaxation of the Cu(2n-1,11) Surfaces Calculated with the FLAPW Method. In: German Physical Society Spring Meeting, 2004, Regensburg, Alemanha. Livro de Resumos, 2004. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations. In: 7th International conference on nanometer-scale science and technology and 21th european conference on surface sicence, 2002, Malmoe, Suecia. Livro de Resumos, 2002. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Xe Adsorption on Metal Surfaces: A DFT Study. In: Euresco conference on: Electronic Structure of Solids and Surfaces, 2001, Giens, França. Livro de Resumos, 2001. v. 1.

• Da Silva, Juarez L. F. ; Lehner, B. ; Stampfl, C. ; Hohage, M. ; Zeppenfeld, P. ; Scheffler, M. . Xe Adsorption on Metal Surfaces: A DFT and kMC Study. In: German Physical Society Spring Meeting, 2001, Hamburgo, Alemanha. Livro de Resumos, 2001. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Xe Adsorption on Metal Surfaces: A Density Functional Theory Study. In: International Conference on Applied Denstiy Functional Theory, 2001, Vienna, Austria. Livro de Resumos. Vienna: University Tecnica Vienna, 2001. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Nature of the Lateral Xe-Xe Interactions on Pt(111): A First-Principles Investigation. In: Brazilian/German: 3rd Workshop on applied surface science, 2001, Itapema, SC, Brasil. Livro de Resumos, 2001. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Adsorption of Xe Atoms on Metal Surfaces: Surprising Results and Understanding - A DFT Study. In: American Physical Society March Meeting, 2001, Seattle, Estados Unidos. Livro de Resumos, 2001. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Adsorption of Xe Atoms on Metal Surfaces: Surprising Results and Understanding - A DFT Study. In: Psi-K 2000 Conference, 2000, Schwabisch Gmund, Alemanha. Livro de Resumos, 2000. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Adsorption of Xe Atoms on Metal Surfaces: Surprising Results and Understanding - A DFT Study. In: German Physical Society Spring Meeting, 2000, Regensburg, Alemanha. Livro de Resumos, 2000. v. 1.

• Da Silva, Juarez L. F. ; Stampfl, C. ; Scheffler, M. . Adsorption of Xe Atoms on Metal Surfaces: Surprising Results and Understanding - A DFT Study. In: 19th European Conference on Surface Science, 2000, Madri, Espanha. Livro de Resumos, 2000. v. 1.

• Fuchs, M. ; Da Silva, Juarez L. F. ; Stampfl, C. ; Neugebauer, J. ; Scheffler, M. . Berenchnung von Bindungseigenschaften in III-V Nitriden: Ein Testfall fur Gradientenkorrigierte Dichtefunctionale and Pseudopotentialvergahren. In: German Physical Society Spring Meeting, 2000, Regensburg, Alemanha. Livro de Resumos, 2000. v. 1.

• Da Silva, Juarez L. F. ; Leite, J. R. ; Scolfaro, L. M. R. . Propriedades Estruturais e Electronicas do GaN em Fases Cubica e Hexagonal. In: XXI Encontro Nacional de Fisica da Materia Condensada, 1998, Caxambu, Brasil. Livro de Resumos. Sao Paulo: Sociedade Brasileira de Fisica, 1998. v. 1.

• Da Silva, Juarez L. F. ; Leite, J. R. ; Scolfaro, L. M. R. . Structure and Electronic Properties of GaN in the Cubic and Hexagonal Phases. In: Workshop on the Physics of the electronic behavior in the core region: All-electron LAPW electronic structure calculations, 1998, Trieste, Italia. Livro de Resumos. Trieste, 1998. v. 1.

• Da Silva, Juarez L. F. ; Enderlein, R. ; Leite, J. R. ; Scolfaro, L. M. R. ; Josiek, A. ; Schikora, D. ; Lischka, K. . Atomic Structure Calculations of the Cubic GaN (110), (100) and (111) Surfaces. In: 8th Brazilian Workshop on Semiconductor Physics, 1997, Aguas de Lindoia, Brasil. Livro de Resumos. Sao Paulo: Sociedade Brasileira de Fisica, 1997. v. 1.

• Da Silva, Juarez L. F. ; Canuto, S. . The Frequency Dependence of the First Dipole Hyperpolarizability of Dimethylaminoindoaniline. In: Brazilian Symposiun of Theoretical Chemistry, 1995, Caxambu, Brasil. Livro de Resumos. Sao Paulo: Sociedade Brasileira de Quimica, 1995. v. 1.

• Da Silva, Juarez L. F. ; Rabelo, J. N. T. ; Zubo, V. I. . Propriedades Estruturais, Dinamicas e Termodinamicas de uma Cadeia Linear com Anormonicidade Forte. In: XVII Encontro Nacional de Fisica da Materia Condensada, 1994, Caxambu, Brasil. Livro de Resumos. Sao Paulo: Sociedade Brasileira de Fisica, 1994. v. 1.

• Da Silva, Juarez L. F. ; Rabelo, J. N. T. ; Zubo, V. I. . Dilatação Termica de uma Rede Unidimensional com Forte Anormonicidade. In: Seminario interno de iniciacao cientifica CNPq/UFG e PRPPG/PROAD, 1994, Goiania, Brasil. Livro de Resumos. Goiania: Universidade Federal de Goias, 1994. v. 1.

• Da Silva, Juarez L. F. ; Rabelo, J. N. T. ; Zubo, V. I. . Dilatação Termica de uma Rede Unidimensional com Forte Anormonicidade. In: II Encontro Iniciação Cientifica - CNPq: Modulo UCG, UFG, UFMS e UFU, 1993, Goiania, Brasil. Livro de Resumos. Goiania: Universidade Federal de Goias, 1993. v. 1.

• Da Silva, Juarez L. F. ; Rabelo, J. N. T. ; Zubo, V. I. . Dilatação Termica de uma Rede Unidimensional com Forte Anormonicidade. In: 1th Simposio Estadual de Iniciação Cientifica em Fisica, 1993, Sao Carlos, Brasil. Livro de Resumos. Sao Carlos: USP - Sao Carlos, 1993. v. 1.

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Clusters, Ethanol, and Water Supported on the CeO2(111) Surface: A Theoretical Investigation. 2015. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Clusters Supported on the CeO2(111) Surface: A Density Functional Theory Investigation. 2015. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - From Clusters to Solids: A DFT Investigation. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Computational Material Science: An Introduction. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Anintroduction to Density Functional Theory. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Challenges in the Study of Clusters and Nanoclusters. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Clusters, Supported on the CeO2(111) Surface: A Theoretical Investigation. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Water and Ethanol Adsorption on Solid Surfaces. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Transparent Conducting Oxides. 2015. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Nanoclusters: A Computational Investigation. 2014. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Contributed Talk - Transition-Metal Clusters Supported on the CeO (111) Surface. 2014. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Invited Talk - Computational Quantum Chemistry: Challenges and New Opportunities. 2014. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Internationalization Working Abroad QTnano Group. 2014. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Clusters and Nanoclusters: A DFT Investigation. 2013. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Contributed Talk - Revised Basin Hopping Monte Carlo Algorithm Applied for Nanoparticles. 2013. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Desafios no Estudo de Clusters e Nanopartículas de Metais de Transição. 2012. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Invited Talk - A Density Functional Theory Investigation of Supported Transition-Metals on the CeO2(111) Surface. 2012. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Multi-Component Transparent Conducting oxides: Progress in Materials Modelling. 2012. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Computational Material Science. 2012. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Introdução à Ciência Computacional de Materiais. 2012. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Desafios no Estudo de Clusters e Nanopartículas de Metais de Transição. 2012. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - New Crystal Structrues Identified for PtO and PtO2 using DFT calculations. 2012. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Nanoparticles: A First-Principles Investigation. 2011. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Nanoparticles: A First-Principles Investigation. 2011. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Atomic Structure of Transition-Metal Nanoparticles. 2011. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Invited Talk - Ciencia Computacional de Materiais. 2011. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Ethanol Adsorption on Transition-Metal Surfaces and Nanoparticle Problems for Molecular Adsorption. 2011. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Optical storage mechanism in Blu-ray. 2010. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Phase Change Materiais: Optical storage in the Blu-ray DVD. 2010. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Atomistic Origins of the Phase Transition Mechanism in Ge2Sb2Te5. 2010. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Computational Materials Science: An Introduction - Part I. 2010. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Computational Materials Science: An Introduction - Part II. 2010. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - An Introduction to Computational Material Science. 2010. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Transition-Metal Nanoparticles: A Theoretical Investigation. 2010. (Apresentação de Trabalho/Seminário).

• Da Silva, J. L. F. . Contributed Talk - Atomistic Origins of the Phase Transition Mechanism in Ge2Sb2Te5. 2009. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Contributed Talk - Density Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO2(111). 2009. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Optical Storage Mechanism in Blu-Ray. 2009. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Suppresion of Ferromagnetism in ZnxCr(1-x)Te: A DFT Study. 2008. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Contributed Talk - Stability, Electronic and Optical Properties of In2O3-(ZnO)n Alloys. 2007. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Contributed Talk - Structure and Electronic Properties of CuxTe. 2007. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - A First-Principles Study of Bulk and Surface Properties of Cerium Oxides. 2006. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Rare-Gas Adsorption on Metal Surfaces: A Density Functional Theory Study. 2005. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Multilayer Relaxations of Stepped Cu Surfaces. 2004. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - First-Principle Investigations of the Multilayer Relaxations of Stepped Cu Surfaces: DFT Versus LEED Results. 2004. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Multilayer Relaxation of the Cu(2n-1,11) Surfaces Calculated with the FLAPW Method. 2003. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk- Adsorption of Xe Atoms on Metal Surfaces: a Density Functional Theory Study. 2003. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - An Introduction to the Clean Surface Properties of Solid Surfaces Calculated by First-Principles Calculations. 2003. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Adsorption of Xe Atoms on Metal Surfaces: A Density Functional Theory Study. 2002. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Adsorption of Xe Atoms on Metal Surfaces: A Density Functional Theory Study. 2002. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Xe Adsorption on Metal Surfaces - A DFT and kMC Study. 2001. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Contributed Talk - Xe Adsorption on Metal Surfaces: A Complete Picture from DFT Calculations. 2001. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Invited Talk - Xe Adsorption on Metal Surfaces: A Density Functional Theory Study. 2001. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited Talk - Electronic and Structure Properties of Group-III Nitrides: A Comparative Study Between All-Electron and Pseudopotential Methods. 2001. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Invited talk - Adsorption of Xe Atoms on Metal Surfaces: A Density Functional Theory Study. 2001. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Adsorption of Xe Atoms on Metal Surfaces: Surprising Results and Understanding - A DFT Study. 2000. (Apresentação de Trabalho/Congresso).

• Da Silva, Juarez L. F. . Invited Talk - Surface Calculations using the WIEN97 Code: Adsorption of Xe Adatoms as an Example. 2000. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Contributed Talk - Hardness and softness: An introduction. 1999. (Apresentação de Trabalho/Simpósio).

• Da Silva, Juarez L. F. . Contributed Talk - Propriedades Termodinamicas de uma Cadeia Linear Infinita com Forte Anarmonicidade. 1994. (Apresentação de Trabalho/Seminário).

• Da Silva, Juarez L. F. . Contributed Talk - Propriedades Termodinamicas de uma Cadeia Linear Infinita com Forte Anarmonicidade. 1993. (Apresentação de Trabalho/Simpósio).

Outras produções

Projetos de pesquisa

• 2014 - 2016

  Theoretical Prediction of the Structure, Thermodynamic Stability, Electronic, and Reactivity Properties of Nanoclusters, Descrição: The development of new catalysts is a constant goal in catalysis, which affects the production of an infinity number of industrialized products. Thus, there is a great interest to understand, predict, and tune the physical and chemical properties of catalyst compounds, which is an essencial step to design new materials that can help to improve the turn over of chemical reactions and decrease production cost. Along two decades, a large number of achievements have been made in the field of nanoscience, and nowadays, it is possible to control the synthesis of transition-metal (TM) nanoclusters as a function of size (atom by atom), shape, and composition. However, our atom-level understanding of the atomic structure, thermodynamic stability, electronic, and reactivity properties of TM nanoclusters as a function of size is far from satisfactory due to the challenges to study nano systems, e.g., What is the atomic structure of a binary TM composed by 48 Pt and 35 Au atoms in gas-phase and under environmental condictions? Over the years, computational material science based on Ab-Initio (First-Principles) calculations have made significant progress with the developments of theoretical approaches and algorithms adapted for modern computer architectures, which have been widely employed to obtain an atom-level understanding of physical and chemical processess in material science. In this proposal, our goal is the theoretical prediction of the structure, thermodynamic stability, electronic, and reactivity properties of TM nanoclusters employing two strategies: (i) The Ab-Initio density functional theory (DFT) framework implemented in modern softwares such as the Vienna Ab-Initio Simulation Package (VASP) and the Ab-Initio Molecular Simulation (AIMS) package. (ii) The development and implementation in our own group of global optimization algorithms, e.g., Revised Basin Hopping Monte Carlo (R-BHMC), Genetic Algorithm (GA), and parallel tempering R-BHMC to obtain the ground state atomic structure and high energy isomers of nanoclusters. Furthermore, we will implement the Parallel Tempering Monte Carlo algorithm (PTMC) to study the thermodynamic stability of nanoclusters, which plays an crucial role to the designing of nanocatalysts.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Coordenador., Financiador(es): Fundação de Amparo à Pesquisa do Estado de São Paulo - Auxílio financeiro.

• 2013 - Atual

  Estudo Computacional (Ab-Initio) de Nanoligas de Metais de Transição, Descrição: O desenvolvimento de catalisadores com grande estabilidade e de baixo custo para a produção de hidrogénio a partir da eletro-oxidação do etanol é um dos principais problemas a serem resolvidos para o uso em larga escala de células combustível usando etanol diretamente. Reforma a vapor, que é uma das principais vias de produção de hidrogênio a partir de etanol, bem como a oxidação do etanol, são criticamente dependentes da escolha do catalisador. Portanto, existe um grande interesse na concepção de novos materiais para aplicações catalíticas, em particular nanoligas de metais de transição, as quais são formadas pela combinação de dois ou mais elementos do grupo dos metais de transição. Neste projeto, propomos a utilização de simulações computacionais Ab-Initio baseados na teoria do funcional da densidade para chracterizar as propriedades físicas e químicas de nanoligas de metais transição. É importante mencionar que as aplicações de nanoligas de metais de transição vão além das aplicações em catalisis.. , Situação: Em andamento; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Coordenador., Financiador(es): Conselho Nacional de Desenvolvimento Científico e Tecnológico - Auxílio financeiro.

• 2012 - 2015

  Investigation of Transition-Metal Deposition on Oxide Model Catalyts Employing Ab Initio Computational Simulations, Descrição: The development of stable and low-cost catalysts devices for the production of hydrogen (H2) from ethanol (C2 H5OH) is one of the main problems to be solved for the economic success of direct-ethanol fuel cells (DEFC). Steam reforming, which is one of the main routes to obtain hydrogen from ethanol, as well as ethanol oxidation, are critically dependent on the choice of the catalyst system, which is commonly composed by transition-metals (TM) particles, e.g., Rh, Pd, Pt, Fe, Pd, etc, supported on metal-oxides systems, e.g., Al2O2, CeO2, V2O2 , SiO2, etc. For most applications, TM particles have microscopic size, however, with the advent of new experimental techniques, nanoparticles and even clusters have been supported on meta-oxides surfaces for catalysis application. Nowadays, it is clear that a microscopic understanding of the catalytic process is a key step to understand the physical parameters that determines the success or failure of a particular catalyst. In this visiting scientist project, we propose to use first-principles computational tools based on density functional theory as implmented in the Vienna ab initio simulation package (VASP) to obtain an atom-level understanding of the interaction of TM particles and monolayers with oxides surfaces, which can contribute to the designing of direct-ethanol fuel cells.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Coordenador / KIEJNA, ADAM - Integrante., Financiador(es): Conselho Nacional de Desenvolvimento Científico e Tecnológico - Auxílio financeiro.

• 2009 - 2013

  Computational Catalysis: Hydrogen Production from Ethanol, Descrição: The development of low-cost and long-term stability catalyst compounds for the production of hydrogen from ethanol is one of the main problems to be solved for large scale use of direct-ethanol fuel cells. Steam reforming, which is one of the main routes to obtain hydrogen from ethanol, as well as ethanol oxidation, are critically dependent on the choice of the catalyst system. Therefore, a microscopic understanding of the catalytic process is a key step to understand the physical parameters that determines the success or failure of a particular catalyst. In this project, we propose to use first-principles computational tools to obtain an atom-level understanding of the catalytic process to produce hydrogen from ethanol, which can have a great impact in our ethanol economy. Obs: Este projeto Jovem Pesquisador FAPESP teve início no Instituto de Física de São Carlos e foi transferido em 2012 para o Instituto de Química de São Carlos.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Coordenador., Financiador(es): Fundação de Amparo à Pesquisa do Estado de São Paulo - Auxílio financeiro.

• 2006 - 2010

  CdTe Photovoltaics, Descrição: Estudo dos problemas envolvendo back-contact para CdTe photovoltaics modulos.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Integrante / Suhuai - Coordenador.

• 2006 - 2010

  Transparent Conducting Oxides: In2O3-ZnO, Descrição: Neste projeto realizamos o estudo das propriedades estruturais, energéticas, e eletrônicas dos sistemas, In2O3, ZnO, e seus multicompostos em fase cristalina e amorfa.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Integrante / Suhuai - Coordenador / Walsh, Aron - Integrante.

• 2006 - 2010

  Phase Change Materials, Descrição: Estudo das propridades estruturais, energéticas, e eletrônicas dos materiais GeTe, Sb2Te3, e multicompostos como (GeTe)_n(Sb2Te3)_m, sendo a composição, n = 2 e m = 1, o sistema de maior interesse, Ge2Sb2Te5. Este trabalho teve a colaboração com grupos experimentais da Coreia do Sul.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Integrante / Suhuai - Coordenador / Walsh, Aron - Integrante / Lee, Hosun - Integrante.

• 2004 - 2007

  Estudo das Propriedades Estruturais, Energéticas, e Eletrônicas de Óxidos de Cério, Descrição: Neste projeto foi realizado o estudo das propriedades estruturais, energéticas, e eletrônicas de óxidos de cério (bulk e superfícies). Vários rimportantes resultados foram obtidos neste projeto, o que inclui o primeiro cálculo com funcional hidrido para bulk CeO2 e Ce2O3 utilizando o código VASP. Fornecemos importantes contribuições para entender a localização dos elétrons f nos sistemas reduzidos, bulk e superfícies.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Integrante / Ganduglia-Pirovano - Integrante / Sauer - Coordenador.

• 2002 - 2005

  Estudo das Propriedades Estruturais e Energéticas de Superfícies com Steps, Descrição: Neste projeto foi realizado o estudo das propriedades estruturais e energéticas de superficies com steps, em particular, as superfícies de Cu(hkl), utilizando a teoria do funcional da densidade como implementada no código FLEUR (FLPAW). Importantes resultados foram obtidos neste projeto, os quais incluem, um modelo para estimar a sequência da expansão ou contração das distâncias entre os layers em superfícies com steps. Foi possível calcular a energia de interação entre os steps. Além destes resultados, demonstramos que a energia para criar uma superfície em sistemas metálicas depende linearmente do número de ligações que foram quebradas durante sua formação.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Integrante / Bluegel - Coordenador / Kurt Schroeder - Integrante.

• 1999 - 2005

  Adsorcao de Gases Mobres (He, Ne, Ar, Kr, Xe) Sob Superficies Metálicas [Pt(111), Pd(111), Cu(111), Al(111), etc] e Não-Metálicas (Grafite)., Descrição: O objetivo deste projeto é melhorar o entendimento da interação de gases-nobre com superfícies sólidas. Neste projeto estudamos a interacao de gases nobres com superficies metalicas, em particular, superficies de metais de transicao compactas, e.g., Pt(111), Pd(111), Cu(111), Al(111), Ti(0001), Mg(0001), utilizando a teoria do functional da densidade e funcionais locais e semilocais para o funcional de exchange-correlacao implementados no código WIEN2k. Realizamos também o estudo da interacao de Xe com a superficie de grafite. Através dos vários estudos realizados foi possível obter importantes avanços no entendimento atomístico da interação de gases-nobres com superfícies sólidas.. , Situação: Concluído; Natureza: Pesquisa. , Integrantes: Juarez Lopes Ferreira da Silva - Integrante / Scheffler - Coordenador / Catherine Stampfl - Integrante.

Prêmios