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Journal of Computational Chemistry|October 10, 2018
Metal-catalyzed alkyne oxidation/CH functionalization: Effects of oxidant, temperature, and metal catalyst on chemoselectivityYong-Heng Wang, An-An Wu, Kai Tan, et al.Journal of Computational Chemistry|October 10, 2018
Mechanism and rate constants of the CH2 + CH2 CO reactions in triplet and singlet states: A theoretical studyAnna S Savchenkova, Alexander S Semenikhin, Ivan V Chechet, et al.Journal of Computational Chemistry|March 12, 2022
Bonding situation in isolable silver(I) carbonyl complexes of the ScorpionatesIsrael Fernández, Anurag Noonikara-Poyil, H V Rasika DiasJournal of Computational Chemistry|March 15, 2022
EDA-NOCV analysis of carbene-borylene bonded dinitrogen complexes for deeper bonding insight: A fair comparison with a metal-dinitrogen systemKavita Devi, Sai Manoj N V T Gorantla, Kartik Chandra MondalJournal of Computational Chemistry|March 17, 2022
Influence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: The important role of the sugar and phosphate backboneÁngel Sánchez-González, Pierre Grenut, Adrià GilJournal of Computational Chemistry|March 24, 2022
Effects of oxidative adsorbates and cluster formation on the electronic structure of nanodiamondsThorren Kirschbaum, Tristan Petit, Joachim Dzubiella, et al.Journal of Computational Chemistry|January 1, 1986
Ab initio determination of the proton affinities of small neutral and anionic moleculesD J DeFrees, A D McLeanJournal of Computational Chemistry|October 1, 2019
Large-Sized Ammonia Clusters and Solvation Energies of the Proton in AmmoniaAlhadji Malloum, Jean J Fifen, Jeanet ConradieJournal of Computational Chemistry|January 19, 2021
Real-time time-dependent density functional theory using density fitting and the continuous fast multipole methodCarolin Müller, Manas Sharma, Marek SierkaJournal of Computational Chemistry|March 10, 2011
A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformersHalvor S Hansen, Philippe H HünenbergerPageof 598