Juarez L. F. Da Silva

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Suhuai WeiBeijing Computational Science Research CenterVerified email at csrc.ac.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
Polina TereshchukResearcher, Faculty of Engineering, Tel-Aviv UniversityVerified email at mail.tau.ac.il
Matheus Paes LimaProfessor de física, Universidade Federal de São CarlosVerified email at df.ufscar.br
Anderson ChavesHarvard UniversityVerified email at g.harvard.edu
Marcos G. QuilesAssociate Professor of Computer Science, Federal University of Sao PauloVerified email at unifesp.br
Catherine StampflProfessor of Physics, The University of SydneyVerified email at sydney.edu.au
Diego Guedes-SobrinhoChemistry Department at Federal University of ParanáVerified email at ufpr.br
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 AndrianiPosdoc at QTNano Group, USP.Verified email at usp.br
Joachim SauerProfessor of Chemistry, Humboldt-University, BerlinVerified email at chemie.hu-berlin.de
Johnatan MuceliniPhD in Chemistry at University of São PauloVerified email at usp.br
Lucas Garcia VergaResearch Associate, Department of Materials, Imperial College LondonVerified email at imperial.ac.uk
Matthias SchefflerDirector of NOMAD Laboratory at FHI of Max-Planck-Gesellschaft and IRIS-Adlershof of HU BerlinVerified email at fhi-berlin.mpg.de
Tuanan C. LourençoSão Carlos Institute of Chemistry, University of São PauloVerified email at usp.br
M. Veronica Ganduglia PirovanoInstitute of Catalysis and Petrochemistry-CSICVerified email at icp.csic.es
Rafael Luiz Heleno FreireSão Carlos Institute of PhysicsVerified email at alumni.usp.br
Yohanna SeminovskiITQ-UPVVerified email at itq.upv.es

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	792	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 75 (4), 045121, 2007	680	2007
Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on MV Ganduglia-Pirovano, JLF Da Silva, J Sauer Physical review letters 102 (2), 026101, 2009	574	2009
Origins of band-gap renormalization in degenerately doped semiconductors A Walsh, JLF Da Silva, SH Wei Physical Review B 78 (7), 075211, 2008	377	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	329	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	316	2008
Density functional theory investigation of , , and 13-atom metal clusters MJ Piotrowski, P Piquini, JLF Da Silva Physical Review B 81 (15), 155446, 2010	251	2010
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	230	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	230	2008
Insights into the structure of the stable and metastable compounds JLF Da Silva, A Walsh, H Lee Physical Review B 78 (22), 224111, 2008	226	2008
Adsorption of Xe atoms on metal surfaces: New insights from first-principles calculations JLF Da Silva, C Stampfl, M Scheffler Physical review letters 90 (6), 066104, 2003	200	2003
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 80 (11), 115209, 2009	191	2009
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	180	2002
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	165	2017
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 81 (16), 165207, 2010	148	2010
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	129	2008
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	128	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	121	2013
Effective coordination concept applied for phase change (GeTe) m (Sb2Te3) n compounds JLF Da Silva Journal of Applied Physics 109 (2), 2011	116	2011
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	115	2014

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