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Journal of Computational Chemistry|April 14, 2022
On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac - Cm): A DMRG-CASSCF studyJun-Bo Lu, Xue-Lian Jiang, Jia-Qi Wang, et al.Journal of Computational Chemistry|March 25, 2022
Geometries, electronic structures, and bonding properties of endohedral Group-14 Zintl clusters TM@E10 (TM = Fe, Co, Ni; E = Ge, Sn, Pb)Dong Liu, Song Xu, Gerui Pei, et al.Journal of Computational Chemistry|November 3, 2021
The Ad-MD method to calculate NMR shift including effects due to conformational dynamics: The 31 P NMR shift in DNAJiří Fukal, Miloš Buděšínský, Ondřej Páv, et al.Journal of Computational Chemistry|March 5, 2022
Di- and trioxides of triazolotetrazine: Computational prediction of crystal structures and estimation of physicochemical characteristicsDmitry V Khakimov, Victor P Zelenov, Tatyana S PivinaJournal of Computational Chemistry|June 23, 2019
Rational Design of Electronically Labile Dinuclear Fe and Co complexes with 1,10-Phenanthroline-5,6-Diimine: A DFT studyAlyona A Starikova, Maxim G Chegerev, Andrey G Starikov, et al.Journal of Computational Chemistry|June 29, 2019
Nine questions on energy decomposition analysisJuan Andrés, Paul W Ayers, Roberto A Boto, et al.Journal of Computational Chemistry|July 2, 2019
More bang for your buck: Improved use of GPU nodes for GROMACS 2018Carsten Kutzner, Szilárd Páll, Martin Fechner, et al.Journal of Computational Chemistry|June 30, 2019
Superhalogen and SuperacidAndrey V Kulsha, Dmitry I SharapaJournal of Computational Chemistry|June 4, 2019
Electrode polarization effects on interfacial kinetics of ionic liquid at graphite surface: An extended lagrangian-based constant potential molecular dynamics simulation studyTaichi Inagaki, Masataka NagaokaJournal of Computational Chemistry|March 12, 2022
A real space picture of the role of steric effects in SN 2 reactionsMiguel Gallegos, Aurora Costales, Ángel Martín PendásPageof 598