‪"Helio Anderson Duarte" OU "Helio A. Duarte" ou "H. A. Duarte"‬

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Heitor Avelino de AbreuProfessor of Chemistry, Universidade Federal de Minas GeraisVerified email at ufmg.br
Thomas HeineProfessor of Theoretical ChemistryVerified email at tu-dresden.de
Gotthard SeifertProfessor für Theoretische Chemie,TU DresdenVerified email at chemie.tu-dresden.de
Guilherme Ferreira LimaUniversidade Federal de Minas GeraisVerified email at ufmg.br
Luciana GuimaraesProfessora de Química, Universidade Federal de São João del ReiVerified email at ufsj.edu.br
Augusto Faria OliveiraVerified email at hzdr.de
Egon Campos dos SantosAssistant Professor, Tohoku UniversityVerified email at tohoku.ac.jp
Dennis R. SalahubProfessor Emeritus of Chemistry, University of CalgaryVerified email at ucalgary.ca
CLAUDIO DE OLIVEIRADepartamento de Ciências Naturais, Universidade Federal de Sao Joao Del ReiVerified email at ufsj.edu.br
Lars G M PetterssonProfessor of Chemical Physics, Stockholm UniversityVerified email at fysik.su.se
Ana Claudia Queiroz LadeiraPesquisadora - CDTN - Centro de Desenvolvimento da Tecnologia NuclearVerified email at cdtn.br
Andrey EnyashinInstitute of Solid State Chemistry, Ural Branch of Russian Academy of SciencesVerified email at ihim.uran.ru
Johannes FrenzelTheoretical Chemistry, Ruhr-University Bochum, Bochum, GermanyVerified email at theochem.rub.de
Ruben Dario SinisterraUniversidade Federal de Minas GeraisVerified email at ufmg.br
Serguei PatchkovskiiVerified email at mbi-berlin.de
Ángel Morales-GarcíaUniversitat de Barcelona & IQTCUB (ORCID: 0000-0003-0491-1234)Verified email at ub.edu
Hélio Ferreira dos SantosUniversidade Federal de Juiz de ForaVerified email at ufjf.edu.br
Robson Augusto Souza dos SantosProfessor Emérito Universidade Federal de Minas GeraisVerified email at icb.ufmg.br
Willian R. RochaDepartamento de Química - ICEX, Universidade Federal de Minas GeraisVerified email at ufmg.br

"Helio Anderson Duarte" OU "Helio A. Duarte" ou "H. A. Duarte"

Department of Chemistry, Universidade Federal de Minas Gerais

Verified email at ufmg.br - Homepage

theoretical chemistry computational chemistry


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An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding L Zhechkov, T Heine, S Patchkovskii, G Seifert, HA Duarte Journal of Chemical Theory and Computation 1 (5), 841-847, 2005	360	2005
Structural, electronic, and mechanical properties of single-walled halloysite nanotube models L Guimaraes, AN Enyashin, G Seifert, HA Duarte The Journal of Physical Chemistry C 114 (26), 11358-11363, 2010	323	2010
Mechanism of anion retention from EXAFS and density functional calculations: arsenic (V) adsorbed on gibbsite ACQ Ladeira, VST Ciminelli, HA Duarte, MCM Alves, AY Ramos Geochimica et Cosmochimica Acta 65 (8), 1211-1217, 2001	269	2001
Density-functional based tight-binding: an approximate DFT method AF Oliveira, G Seifert, T Heine, HA Duarte Journal of the Brazilian Chemical Society 20, 1193-1205, 2009	266	2009
Imogolite nanotubes: stability, electronic, and mechanical properties L Guimarães, AN Enyashin, J Frenzel, T Heine, HA Duarte, G Seifert Acs Nano 1 (4), 362-368, 2007	230	2007
Pyrite oxidation mechanism by oxygen in aqueous medium EC Dos Santos, JC de Mendonça Silva, HA Duarte The Journal of Physical Chemistry C 120 (5), 2760-2768, 2016	154	2016
Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces R Luschtinetz, AF Oliveira, J Frenzel, JO Joswig, G Seifert, HA Duarte Surface Science 602 (7), 1347-1359, 2008	148	2008
Energy gaps of α, α ‘-substituted oligothiophenes from semiempirical, ab initio, and density functional methods MA De Oliveira, HA Duarte, JM Pernaut, WB De Almeida The Journal of Physical Chemistry A 104 (35), 8256-8262, 2000	148	2000
First-principles calculations and electron density topological analysis of covellite (CuS) A Morales-García, AL Soares Jr, EC Dos Santos, HA De Abreu, ... The Journal of Physical Chemistry A 118 (31), 5823-5831, 2014	146	2014
Importance of tautomers in the chemical behavior of tetracyclines HA Duarte, S Carvalho, EB Paniago, AM Simas Journal of pharmaceutical sciences 88 (1), 111-120, 1999	135	1999
Study of angiotensin-(1–7) vasoactive peptide and its β-cyclodextrin inclusion complexes: complete sequence-specific NMR assignments and structural studies I Lula, ÂL Denadai, JM Resende, FB de Sousa, GF de Lima, ... Peptides 28 (11), 2199-2210, 2007	123	2007
Stability and Effects of Subsurface Oxygen in Oxide-Derived Cu Catalyst for CO₂ Reduction C Liu, MP Lourenço, S Hedström, F Cavalca, O Diaz-Morales, ... The Journal of Physical Chemistry C 121 (45), 25010-25017, 2017	115	2017
Reconstruction of the Chalcopyrite Surfaces A DFT Study C de Oliveira, GF de Lima, HA de Abreu, HA Duarte The Journal of Physical Chemistry C 116 (10), 6357-6366, 2012	113	2012
Disulphide and metal sulphide formation on the reconstructed (0 0 1) surface of chalcopyrite: A DFT study C de Oliveira, HA Duarte Applied Surface Science 257 (4), 1319-1324, 2010	95	2010
StoBe-DeMon, version 3.0 K Hermann, LGM Pettersson, ME Casida, C Daul, A Goursot, A Koester, ... STOBE software, 2002	91	2002
Structural and electronic properties of bulk gibbsite and gibbsite surfaces J Frenzel, AF Oliveira, HA Duarte, T Heine, G Seifert Zeitschrift für anorganische und allgemeine Chemie 631 (6‐7), 1267-1271, 2005	81	2005
H2 Adsorption in Metal‐Organic Frameworks: Dispersion or Electrostatic Interactions? A Kuc, T Heine, G Seifert, HA Duarte Chemistry–A European Journal, 6597-6600, 2008	80	2008
Stability, Structural, and Electronic Properties of Hausmannite (Mn₃O₄) Surfaces and Their Interaction with Water PR Garces Goncalves Jr, HA De Abreu, HA Duarte The Journal of Physical Chemistry C 122 (36), 20841-20849, 2018	72	2018
Índices de reatividade química a partir da teoria do funcional de densidade: formalismo e perspectivas HA Duarte Química Nova 24, 501-508, 2001	71	2001
Antioxidant activity of (+)-bergenin—a phytoconstituent isolated from the bark of Sacoglottis uchi Huber (Humireaceae) HA De Abreu, IAS Lago, GP Souza, D Piló-Veloso, HA Duarte, ... Organic & Biomolecular Chemistry 6 (15), 2713-2718, 2008	70	2008

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