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 London; Yonsei UniversityVerified email at imperial.ac.uk
Polina TereshchukResearcher, Faculty of Engineering, Tel-Aviv UniversityVerified email at mail.tau.ac.il
Anderson ChavesHarvard UniversityVerified email at g.harvard.edu
Catherine StampflProfessor of Physics, The University of SydneyVerified email at sydney.edu.au
Matheus Paes LimaProfessor de física, Universidade Federal de São CarlosVerified email at df.ufscar.br
Diego Guedes-SobrinhoChemistry Department at Federal University of ParanáVerified email at ufpr.br
Joachim SauerProfessor of Chemistry, Humboldt-University, BerlinVerified email at chemie.hu-berlin.de
Rafael BesseUniversidade de São PauloVerified email at usp.br
M. Veronica Ganduglia PirovanoInstitute of Catalysis and Petrochemistry-CSICVerified email at icp.csic.es
Matthias SchefflerDirector at Fritz-Haber-Institut der Max-Planck-GesellschaftVerified email at fhi-berlin.mpg.de
Vivianne K. Ocampo-RestrepoPhD Student, University of São Paulo, BrazilVerified email at correounivalle.edu.co
Yanfa YanThe University of ToledoVerified email at utoledo.edu
Russell G Egdell or edgell rgProfessor of Inorganic Chemistry, University of OxfordVerified email at chem.ox.ac.uk
Giancarlo PanaccioneCNR-IOMVerified email at iom.cnr.it
Piero TorelliCNR-IOMVerified email at elettra.eu
Rafael Luiz Heleno FreireSão Carlos Institute of PhysicsVerified email at alumni.usp.br
Marcos G. QuilesAssociate Professor of Computer Science, Federal University of Sao PauloVerified email at unifesp.br
PAULO CESAR PIQUINIUniversidade Federal de Santa MariaVerified email at ufsm.br

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	724	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	610	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	517	2009
Origins of band-gap renormalization in degenerately doped semiconductors A Walsh, JLF Da Silva, SH Wei Physical Review B 78 (7), 075211, 2008	330	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	304	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	301	2008
Spin-Orbit Coupling and Ion Displacements in Multiferroic HJ Xiang, SH Wei, MH Whangbo, JLF Da Silva Physical review letters 101 (3), 037209, 2008	214	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	211	2010
Insights into the structure of the stable and metastable compounds JLF Da Silva, A Walsh, H Lee Physical Review B 78 (22), 224111, 2008	206	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), 212109, 2009	200	2009
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	193	2003
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	174	2002
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	167	2009
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	127	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	119	2008
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	112	2017
Xe adsorption on metal surfaces: First-principles investigations JLF Da Silva, C Stampfl, M Scheffler Physical Review B 72 (7), 075424, 2005	112	2005
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	110	2012
Comment on “Taming multiple valency with density functionals: A case study of defective ceria” G Kresse, P Blaha, JLF Da Silva, MV Ganduglia-Pirovano Physical Review B 72 (23), 237101, 2005	106	2005
Interplay between order and disorder in the high performance of amorphous transparent conducting oxides A Walsh, JLF Da Silva, SH Wei Chemistry of Materials 21 (21), 5119-5124, 2009	103	2009

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