| 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 | 135 | 2014 |
| 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 | 107 | 2012 |
| Structural and electronic properties of M-MOF-74 (M= Mg, Co or Mn) A De Oliveira, GF de Lima, HA De Abreu Chemical Physics Letters 691, 283-290, 2018 | 69 | 2018 |
| Density-functional theory study of iron (III) hydrolysis in aqueous solution HA De Abreu, L Guimarães, HA Duarte The Journal of Physical Chemistry A 110 (24), 7713-7718, 2006 | 68 | 2006 |
| 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 | 67 | 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 | 66 | 2018 |
| pKa calculation of poliprotic acid: histamine HA De Abreu, WB De Almeida, HA Duarte Chemical physics letters 383 (1-2), 47-52, 2004 | 62 | 2004 |
| Water adsorption on the reconstructed (001) chalcopyrite surfaces GF de Lima, C de Oliveira, HA de Abreu, HA Duarte The Journal of Physical Chemistry C 115 (21), 10709-10717, 2011 | 58 | 2011 |
| Fe (II) hydrolysis in aqueous solution: A DFT study L Guimaraes, HA de Abreu, HA Duarte Chemical Physics 333 (1), 10-17, 2007 | 53 | 2007 |
| Electronic and structural properties of bulk arsenopyrite and its cleavage surfaces–a DFT study JCM Silva, HA De Abreu, HA Duarte Rsc Advances 5 (3), 2013-2023, 2015 | 48 | 2015 |
| Platinum (II) complexes with fluoroquinolones: Synthesis and characterization of unusual metal–piperazine chelates LMM Vieira, MV de Almeida, HA de Abreu, HA Duarte, RM Grazul, ... Inorganica Chimica Acta 362 (6), 2060-2064, 2009 | 46 | 2009 |
| X‐ray Crystal Structure of Triaquacopper(II) Dihydrogen 1,2,4,5‐ Benzenetetracarboxylate Trihydrate and Raman Spectra of Cu2+, Co2+, and Fe2+ Salts of 1,2,4 … R Diniz, HA de Abreu, WB de Almeida, MTC Sansiviero, NG Fernandes European Journal of Inorganic Chemistry 2002 (5), 1115-1123, 2002 | 44 | 2002 |
| Mechanism of alcohol–water separation in metal–organic frameworks GF De Lima, A Mavrandonakis, HA De Abreu, HA Duarte, T Heine The Journal of Physical Chemistry C 117 (8), 4124-4130, 2013 | 41 | 2013 |
| Structural, electronic, and thermodynamic properties of the T and B phases of niobia: first-principle calculations MB Pinto, AL Soares Jr, A Mella Orellana, HA Duarte, HA De Abreu The Journal of Physical Chemistry A 121 (12), 2399-2409, 2017 | 37 | 2017 |
| Unveiling the Structural and Electronic Properties of the B-Nb2O5 Surfaces and Their Interaction with H2O and H2O2 MB Pinto, AL Soares Jr, MC Quintao, HA Duarte, HA De Abreu The Journal of Physical Chemistry C 122 (12), 6618-6628, 2018 | 30 | 2018 |
| Sulfuric and hydrochloric acid adsorption on the reconstructed sulfur terminated (001) chalcopyrite surface GF de Lima, C de Oliveira, HA de Abreu, HA Duarte International Journal of Quantum Chemistry 112 (19), 3216-3222, 2012 | 30 | 2012 |
| The Stability and Structural, Electronic and Topological Properties of Covellite (001) Surfaces. AL Soares Jr, EC Dos Santos, Á Morales‐García, HA Duarte, ... ChemistrySelect 1 (11), 2730-2741, 2016 | 26 | 2016 |
| Adsorption of water, sulfates and chloride on arsenopyrite surface JCM Silva, EC dos Santos, A de Oliveira, T Heine, HA De Abreu, ... Applied Surface Science 434, 389-399, 2018 | 25 | 2018 |
| Oxidation mechanism of arsenopyrite in the presence of water JCM Silva, EC Dos Santos, T Heine, HA De Abreu, HA Duarte The Journal of Physical Chemistry C 121 (48), 26887-26894, 2017 | 24 | 2017 |
| Two-dimensional crystal CuS—electronic and structural properties AL Soares Jr, EC Dos Santos, A Morales-García, T Heine, HA De Abreu, ... 2D Materials 4 (1), 015041, 2016 | 24 | 2016 |
