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Journal of Chemical Information and Modeling|March 23, 2023
TopIso3D Viewer: Enhancing Topological Analysis through 3D IsosurfacesJeronimo F Silva, Guilherme S L Fabris, Julio R Sambrano, et al.Physical Chemistry Chemical Physics : PCCP|July 15, 2026
Reversible hydrogen storage via Ca-decorated T-C3N monolayer: insights from first-principles calculationsAmit Ramchiary, José A S Laranjeira, Nicolas F Martins, et al.Journal of Molecular Modeling|June 6, 2023
Novel octa-graphene-like structures based on GaP and GaAsJosé A S Laranjeira, Nicolas F Martins, Sérgio A Azevedo, et al.The Journal of Physical Chemistry. A|November 8, 2012
DFT study with inclusion of the Grimme potential on anatase TiO2: structure, electronic, and vibrational analysesAnderson R Albuquerque, Marcos L Garzim, Iêda M G dos Santos, et al.ACS Omega|October 27, 2025
Ni-Doped SnO Microplates for Carbon Monoxide Gas DetectionGiuliana Giulietti, Miguel D Sanchez, Elson Longo, et al.Heliyon|November 1, 2019
Quantitative evaluation of the surface stability and morphological changes of Cu2O particlesMateus M Ferrer, Guilherme S L Fabris, Bruno V de Faria, et al.Journal of Molecular Modeling|November 12, 2025
Electronic, optical, and mechanical properties of novel h-C 10 N 3 and h-C 9 N 4 carbon nitride monolayers from first principlesJose A S Laranjeira, Kleuton A L Lima, Nicolas F Martins, et al.Scientific Reports|July 18, 2024
Novel Janus gamma-Pb XY monolayers with high thermoelectric performance X=S, Se and Y=Se, Te X YEfracio Mamani Flores, Victor José Ramirez Rivera, Fredy Mamani Gonzalo, et al.Journal of Molecular Modeling|October 27, 2025
Adsorption of H 2 S and SO 2 in IRMOF-1: a computational study using DFT and GCMC simulationsIsaac O M Magalhães, Nailton Martins Rodrigues, Daniel F Scalabrini Machado, et al.Journal of Molecular Modeling|August 2, 2014
Europium doped zinc sulfide: a correlation between experimental and theoretical calculationsMateus M Ferrer, Yuri V B de Santana, Cristiane W Raubach, et al.Pageof 3