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Journal of Computational Chemistry|August 7, 2020
Toward prediction of the precatalyst activation mechanism through the cross-coupling reactions: Reduction of Pd(II) to Pd(0) in precatalyst of the type Pd-PEPPSIZeinab Ahmadvand, Mehdi Bayat, Mohammad Ali ZolfigolJournal of Computational Chemistry|August 10, 2020
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case studyUmberto Raucci, Fulvio Perrella, Greta Donati, et al.Journal of Computational Chemistry|April 24, 2023
Insights into the solubility of D-crystallin from multiscale atomistic simulationsJ Alfredo Freites, Mohab N Louis, Douglas J TobiasJournal of Computational Chemistry|March 29, 2021
Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculationsYoshimichi Andoh, Shin-Ichi Ichikawa, Tatsuya Sakashita, et al.Journal of Computational Chemistry|April 12, 2023
Alanine boronic acid functionalized UiO-66 MOF as a nanoreactor for the conversion of CO2 into formic acidMohmmad Faizan, Ravinder PawarJournal of Computational Chemistry|July 30, 2020
Energy landscape study of water splitting and H2 evolution at a ruthenium(II) pincer complexYuichiro Yoshida, Hayato Yokoi, Hirofumi SatoJournal of Computational Chemistry|July 31, 2020
Elongation method with intermediate mechanical and electrostatic embedding for geometry optimizations of polymersDenis Mashkovtsev, Wataru Mizukami, Jacek Korchowiec, et al.Journal of Computational Chemistry|March 14, 2015
Why many semiempirical molecular orbital theories fail for liquid water and how to fix themMatthew Welborn, Jiahao Chen, Lee-Ping Wang, et al.Journal of Computational Chemistry|April 1, 2015
Robustness in the fitting of molecular mechanics parametersKenno Vanommeslaeghe, Mingjun Yang, Alexander D MacKerellJournal of Computational Chemistry|February 18, 2015
Hydrogen-hydrogen bonding: the current density perspectivePaolo Della Porta, Riccardo Zanasi, Guglielmo MonacoPageof 598