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Journal of Computational Chemistry|December 6, 2022
Integrated design environment: A multi-use platform for design idea capture, evaluation, and tracking in medicinal chemistryMarian D Brodney, Gregory Bakken, Christopher R Butler, et al.Journal of Computational Chemistry|November 29, 2022
System truncation accelerates binding affinity calculations with the fragment molecular orbital method: A benchmark studyShinya Nakamura, Tatsuo Akaki, Keiji Nishiwaki, et al.Journal of Computational Chemistry|July 11, 2022
Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMMDavide Avagliano, Matteo Bonfanti, Artur Nenov, et al.Journal of Computational Chemistry|October 9, 2021
XEDA, a fast and multipurpose energy decomposition analysis programZhen Tang, Yanlin Song, Shu Zhang, et al.Journal of Computational Chemistry|April 13, 2022
Mechanistic study on the coupling reaction of CO2 with propylene oxide catalyzed by (CH3 )4 PI·MgCl2Jemal Mohamed Ali, Ahmed Mustefa Mohammed, Yedilfana Setarge MekonnenJournal of Computational Chemistry|April 29, 2022
Investigation of water substitution at RuII complexes by conceptual density function theory approachDušan Ćoćić, Biljana Petrović, Ralph Puchta, et al.Journal of Computational Chemistry|May 4, 2022
The second derivative of the electronic energy with respect to the compression scaling factor in the XP-PCM model: Theory and applications to compression response functions of atomsRoberto Cammi, Bo ChenJournal of Computational Chemistry|July 19, 2022
Molecular tailoring approach as tool for revealing resonance-assisted hydrogen bond: Case study of Z-pyrrolylenones with the NH⋯OС intramolecular hydrogen bondAndrei V Afonin, Danuta Rusinska-RoszakJournal of Computational Chemistry|July 6, 2010
From acetylene complexes to vinylidene structures: The GeC(2) H(2) systemQiang Hao, Andrew C Simmonett, Yukio Yamaguchi, et al.Journal of Computational Chemistry|July 6, 2010
Deriving the phylogenetic information from some physicochemical properties of protein sequences computedShih-Hau Chiu, Chien-Chi Chen, Gwo-Fang Yuan, et al.Pageof 593