| Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project JS Hummelshøj, DD Landis, J Voss, T Jiang, A Tekin, N Bork, M Dułak, ... The Journal of chemical physics 131 (1), 2009 | 86 | 2009 |
| Gradient-dependent density functionals of the Perdew-Burke-Ernzerhof type for atoms, molecules, and solids LS Pedroza, AJR da Silva, K Capelle Physical Review B—Condensed Matter and Materials Physics 79 (20), 201106, 2009 | 73 | 2009 |
| Water dissociation at the GaN (1010) surface: Structure, dynamics and surface acidity J Wang, LS Pedroza, A Poissier, MV Fernández-Serra The Journal of Physical Chemistry C 116 (27), 14382-14389, 2012 | 64 | 2012 |
| Systematic investigation of a family of gradient-dependent functionals for solids P Haas, F Tran, P Blaha, LS Pedroza, AJR da Silva, MM Odashima, ... Physical Review B—Condensed Matter and Materials Physics 81 (12), 125136, 2010 | 59 | 2010 |
| Local order of liquid water at metallic electrode surfaces LS Pedroza, A Poissier, MV Fernández-Serra The Journal of chemical physics 142 (3), 2015 | 54 | 2015 |
| Bias-dependent local structure of water molecules at a metallic interface LS Pedroza, P Brandimarte, AR Rocha, MV Fernández-Serra Chemical science 9 (1), 62-69, 2018 | 32 | 2018 |
| Interaction of water with the gypsum (010) surface: structure and dynamics from nonlinear vibrational spectroscopy and ab initio molecular dynamics JCC Santos, FR Negreiros, LS Pedroza, GM Dalpian, PB Miranda Journal of the American Chemical Society 140 (49), 17141-17152, 2018 | 30 | 2018 |
| Effect of Charges on the Interaction of a Water Molecule with the Fe2O3(0001) Surface FR Negreiros, LS Pedroza, GM Dalpian The Journal of Physical Chemistry C 120 (22), 11918-11925, 2016 | 27 | 2016 |
| Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water A Torres, LS Pedroza, M Fernandez-Serra, AR Rocha The Journal of Physical Chemistry B 125 (38), 10772-10778, 2021 | 20 | 2021 |
| Surface Fe vacancy defects on haematite and their role in light-induced water splitting in artificial photosynthesis FR Negreiros, LS Pedroza, FL Souza, GM Dalpian Physical Chemistry Chemical Physics 19 (46), 31410-31417, 2017 | 14 | 2017 |
| Humidity sensing effect in Bi25FeO39 sillenite-like compound FEN Ramirez, EE Espinosa, LS Pedroza, JA Souza Journal of materials science 51, 10982-10989, 2016 | 14 | 2016 |
| Simple implementation of complex functionals: Scaled self-consistency MP Lima, LS Pedroza, AJR da Silva, A Fazzio, D Vieira, HJP Freire, ... The Journal of chemical physics 126 (14), 2007 | 13 | 2007 |
| Ab initio Monte Carlo simulations applied to a cluster LS Pedroza, AJR da Silva Physical Review B—Condensed Matter and Materials Physics 75 (24), 245331, 2007 | 12 | 2007 |
| Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN) 1− x (ZnO) x J Liu, LS Pedroza, C Misch, MV Fernández-Serra, PB Allen Journal of Physics: Condensed Matter 26 (27), 274204, 2014 | 7 | 2014 |
| Size and quality of quantum mechanical data set for training neural network force fields for liquid water MS Gomes-Filho, A Torres, A Reily Rocha, LS Pedroza The Journal of Physical Chemistry B 127 (6), 1422-1428, 2023 | 6 | 2023 |
| Adiabatic intramolecular movements for water systems LS Pedroza, AJR da Silva The Journal of chemical physics 128 (10), 2008 | 4 | 2008 |
| Local order of liquid water at the electrochemical interface LS Pedroza, A Poissier, MV Fernández-Serra arXiv preprint arXiv:1403.6482, 2014 | 2 | 2014 |
| Desenvolvimento de novas aproximações para simulações ab initio LS Pedroza USP, 2010 | 2 | 2010 |
| Método de Monte Carlo utilizando cálculos de energia total AB initio LS Pedroza Universidade de São Paulo, 2006 | 2 | 2006 |
| Extending the applicability of popular force fields for describing water/metal interfaces: application to water/Pd (111) MS Gomes-Filho, AO Pereira, GT Feliciano, LS Pedroza, ... Physica Scripta 98 (1), 015009, 2022 | 1 | 2022 |
Marivi Fernandez-SerraStony Brook UniversityVerified email at stonybrook.edu
