Juarez L. F. Da Silva

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Suhuai WeiEastern Institute of Technology, Ningbo, ChinaVerified email at eitech.edu.cn
Maurício Jeomar PiotrowskiProfessor de Física, Universidade Federal de PelotasVerified email at ufpel.edu.br
Aron WalshDepartment of Materials, Imperial College LondonVerified email at imperial.ac.uk
Matheus Paes LimaProfessor de física, Universidade Federal de São CarlosVerified email at df.ufscar.br
Polina TereshchukResearcher, Faculty of Engineering, Tel-Aviv UniversityVerified email at mail.tau.ac.il
Marcos G. QuilesAssociate Professor of Computer Science, Federal University of Sao PauloVerified email at unifesp.br
Anderson ChavesHarvard UniversityVerified email at g.harvard.edu
Rafael BesseUniversidade de BrasíliaVerified email at unb.br
Vivianne K. Ocampo-RestrepoPostdoc, Technical University of Denmark / Catalysis Theory CenterVerified email at dtu.dk
Karla Furtado AndrianiVisiting Professor at State University of Santa Cruz - UESC, Departament of Exact Sciences - DCEX.Verified email at uesc.br
Diego Guedes-SobrinhoChemistry Department at Federal University of ParanáVerified email at ufpr.br
Catherine StampflProfessor of Physics, The University of SydneyVerified email at sydney.edu.au
Lucas Garcia VergaResearch Associate, Department of Materials, Imperial College LondonVerified email at imperial.ac.uk
Tuanan C. LourençoSão Carlos Institute of Chemistry, University of São PauloVerified email at usp.br
Johnatan MuceliniPhD in Chemistry at University of São PauloVerified email at usp.br
Alexandre C. DiasAdjunct Professor, Institute of Physics, Universidade de BrasíliaVerified email at unb.br
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
M. Veronica Ganduglia Pirovano (OR...Institute of Catalysis and Petrochemistry-CSIC (RoR: 004swtw80)Verified email at icp.csic.es
Julian F. R. V. SilveiraPostdoctoral Researcher, Federal University of Rio Grande do SulVerified email at usp.br
Joachim SauerProfessor of Chemistry, Humboldt-University, BerlinVerified email at chemie.hu-berlin.de

Juarez L. F. Da Silva

University of São Paulo (USP), São Carlos Institute of Chemistry (IQSC), São Carlos, SP, Brazil

Verified email at iqsc.usp.br - Homepage

Density Functional Theory Molecular Dynamics Materials Science Physics Chemistry


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Nature of the Band Gap of Revealed by First-Principles Calculations and X-Ray Spectroscopy A Walsh, JLF Da Silva, SH Wei, C Körber, A Klein, LFJ Piper, A DeMasi, ... Physical Review Letters 100 (16), 167402, 2008	858	2008
Hybrid functionals applied to rare-earth oxides: The example of ceria JLF Da Silva, MV Ganduglia-Pirovano, J Sauer, V Bayer, G Kresse Physical Review B—Condensed Matter and Materials Physics 75 (4), 045121, 2007	722	2007
Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies <?format ?>and Electron Localization on MV Ganduglia-Pirovano, JLF Da Silva, J Sauer Physical review letters 102 (2), 026101, 2009	607	2009
Origins of band-gap renormalization in degenerately doped semiconductors A Walsh, JLF Da Silva, SH Wei Physical Review B—Condensed Matter and Materials Physics 78 (7), 075211, 2008	403	2008
Converged properties of clean metal surfaces by all-electron first-principles calculations JLF Da Silva, C Stampfl, M Scheffler Surface science 600 (3), 703-715, 2006	339	2006
Theoretical description of carrier mediated magnetism in cobalt doped ZnO A Walsh, JLF Da Silva, SH Wei Physical review letters 100 (25), 256401, 2008	322	2008
Density functional theory investigation of , , and 13-atom metal clusters MJ Piotrowski, P Piquini, JLF Da Silva Physical Review B—Condensed Matter and Materials Physics 81 (15), 155446, 2010	270	2010
Insights into the structure of the stable and metastable compounds JLF Da Silva, A Walsh, H Lee Physical Review B—Condensed Matter and Materials Physics 78 (22), 224111, 2008	263	2008
Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors YH Li, A Walsh, S Chen, WJ Yin, JH Yang, J Li, JLF Da Silva, XG Gong, ... Applied Physics Letters 94 (21), 2009	242	2009
Spin-Orbit Coupling and Ion Displacements in Multiferroic HJ Xiang, SH Wei, MH Whangbo, JLF Da Silva Physical review letters 101 (3), 037209, 2008	238	2008
Optical properties of pseudobinary GeTe, , , , and from ellipsometry and density functional theory JW Park, SH Eom, H Lee, JLF Da Silva, YS Kang, TY Lee, YH Khang Physical Review B—Condensed Matter and Materials Physics 80 (11), 115209, 2009	217	2009
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations JLFD Silva, C Stampfl, M Scheffler Physical review letters 90 (6), 066104, 2003	203	2003
Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TM n systems for n= 2–15): a density functional theory … AS Chaves, MJ Piotrowski, JLF Da Silva Physical chemistry chemical physics 19 (23), 15484-15502, 2017	200	2017
Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation M Fuchs, JLF Da Silva, C Stampfl, J Neugebauer, M Scheffler Physical Review B 65 (24), 245212, 2002	186	2002
Electronic structure of and Sn-doped by hard x-ray photoemission spectroscopy C Körber, V Krishnakumar, A Klein, G Panaccione, P Torelli, A Walsh, ... Physical Review B—Condensed Matter and Materials Physics 81 (16), 165207, 2010	159	2010
Ethanol and water adsorption on close-packed 3d, 4d, and 5d transition-metal surfaces: a density functional theory investigation with van der Waals correction P Tereshchuk, JLF Da Silva The Journal of Physical Chemistry C 116 (46), 24695-24705, 2012	139	2012
Revised basin-hopping Monte Carlo algorithm for structure optimization of clusters and nanoparticles GG Rondina, JLF Da Silva Journal of chemical information and modeling 53 (9), 2282-2298, 2013	135	2013
Effect of copassivation of Cl and Cu on CdTe grain boundaries L Zhang, JLF Da Silva, J Li, Y Yan, TA Gessert, SH Wei Physical review letters 101 (15), 155501, 2008	133	2008
The Role of Charge States in the Atomic Structure of Cu_n and Pt_n (n = 2–14 atoms) Clusters: A DFT Investigation AS Chaves, GG Rondina, MJ Piotrowski, P Tereshchuk, JLF Da Silva The Journal of Physical Chemistry A 118 (45), 10813-10821, 2014	131	2014
Effective coordination concept applied for phase change (GeTe) m (Sb2Te3) n compounds JLF Da Silva Journal of Applied Physics 109 (2), 2011	131	2011

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