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Journal of Molecular Modeling|August 18, 2015
Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effectsMichal Malček, Lukáš Bučinský, Marián Valko, et al.Journal of Molecular Modeling|June 18, 2016
A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical studyCem Burak Yildiz, Akin AzizogluJournal of Molecular Modeling|June 18, 2016
Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogelsPavlo Demianenko, Benoît Minisini, Gabriel Ortelli, et al.Journal of Molecular Modeling|June 10, 2016
Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysisNatarajan Sathiyamoorthy VenkataramananJournal of Molecular Modeling|May 10, 2019
Computational insights into the binding of IN17 inhibitors to MELKMatthew Harger, Ju-Hyeon Lee, Brandon Walker, et al.Journal of Molecular Modeling|May 19, 2019
A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculationsMi Zhong, Han Qin, Qi-Jun Liu, et al.Journal of Molecular Modeling|May 25, 2019
Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT studyK Anbazhakan, K Sadasivam, R Praveena, et al.Journal of Molecular Modeling|July 29, 2018
Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigationEduardo N Maciel, Shawan K C Almeida, Sebastião C da Silva, et al.Journal of Molecular Modeling|April 26, 2019
Reaction mechanism between Cu(II)-enolate complex and O2 as a test case for methodology used in DFT computational studiesAgnieszka Stańczak, Anna Miłaczewska, Tomasz BorowskiJournal of Molecular Modeling|May 1, 2019
Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles studyZahra Moghadaszadeh, Mohammad Reza Toosi, Mohammad Reza ZardoostPageof 694