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
87 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
77 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
65 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
34 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
33 2018 Effect of Charges on the Interaction of a Water Molecule with the Fe2 O3 (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 Humidity sensing effect in Bi25 FeO39 sillenite-like compound FEN Ramirez, EE Espinosa, LS Pedroza, JA Souza
Journal of materials science 51, 10982-10989, 2016
15 2016 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 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 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 UniversityПодтвержден адрес электронной почты в домене stonybrook.edu