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Journal of Computational Chemistry|December 15, 2018
Halogen bonding in mono- and dihydrated halobenzeneSimon W L Hogan, Tanja van MourikJournal of Computational Chemistry|December 20, 2018
On the accurate estimation of free energies using the jarzynski equalityMehrnoosh Arrar, Fernando Martín Boubeta, Maria Eugenia Szretter, et al.Journal of Computational Chemistry|December 29, 2018
Structural diradical characterBodo Alexander Voigt, Torben Steenbock, Carmen HerrmannJournal of Computational Chemistry|June 6, 2022
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalystsSteven M Maley, Graham R Lief, Richard M Buck, et al.Journal of Computational Chemistry|June 9, 2022
Tree Parzen estimator for global geometry optimization: A benchmark and database of experimental gas-phase structures of organic moleculesNikolai Andreadi, Dmitry Zankov, Kirill Karpov, et al.Journal of Computational Chemistry|June 9, 2022
The SHARK integral generation and digestion systemFrank NeeseJournal of Computational Chemistry|May 20, 2022
The physical nature of the ultrashort spike-ring interaction in iron maiden moleculesMirosław JabłońskiJournal of Computational Chemistry|June 22, 2022
Boron based intramolecular heterocyclic frustrated Lewis pairs as organocatalysts for CO2 adsorption and activationMohmmad Faizan, Ravinder PawarJournal of Computational Chemistry|June 28, 2022
Modeling the spectral properties of poly(x-phenylenediamine) conducting polymers using a combined TD-DFT and electrostatic embedding approachDavide Luise, Massimo Christian D'Alterio, Giovanni Talarico, et al.Journal of Computational Chemistry|July 7, 2022
Imidazole and nitroimidazole derivatives as NADH-fumarate reductase inhibitors: Density functional theory studies, homology modeling, and molecular dockingLinda Campos-Fernández, Rocío Ortiz-Muñiz, Edith Cortés-Barberena, et al.Pageof 598