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Journal of Computational Chemistry|June 30, 2019
Controlled-advancement rigid-body optimization of nanosystemsPetr Popov, Sergei Grudinin, Andrii Kurdiuk, et al.Journal of Computational Chemistry|July 2, 2019
BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculationsDaniel Vilela Oliveira, Joachim Laun, Michael F Peintinger, et al.Journal of Computational Chemistry|February 24, 2022
Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural networkTymofii Nikolaienko, Oleksandr Gurbych, Maksym DruchokJournal of Computational Chemistry|February 24, 2022
Towards optimal boundary integral formulations of the Poisson-Boltzmann equation for molecular electrostaticsStefan D Search, Christopher D Cooper, Elwin Van't WoutJournal of Computational Chemistry|February 11, 2022
The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-π interactionsDan Fan, Juan Du, Jingshuang Dang, et al.Journal of Computational Chemistry|February 23, 2022
An ETS-NOCV-based computational strategies for the characterization of concerted transition states involving CO2Diego Sorbelli, Paola Belanzoni, Leonardo Belpassi, et al.Journal of Computational Chemistry|January 27, 2022
A quantum-chemical perspective on the laser-induced alignment and orientation dynamics of the CH3 X (X = F, Cl, Br, I) moleculesIrén Simkó, Kalyani Chordiya, Attila G Császár, et al.Journal of Computational Chemistry|March 25, 2022
Folding molecular dynamics simulation of T-peptide, a HIV viral entry inhibitor: Structure, dynamics, and comparison with the experimental dataIoanna Gkogka, Nicholas M GlykosJournal of Computational Chemistry|April 11, 2022
ZZS similarity tool: The online tool for similarity screening to identify chemicals of potential concernPim N H Wassenaar, Emiel Rorije, Martina G Vijver, et al.Journal of Computational Chemistry|September 22, 2018
Hydrolysis of chemically distinct sites of human serum albumin by polyoxometalate: A hybrid QM/MM (ONIOM) studyVindi M Jayasinghe-Arachchige, Qiaoyu Hu, Gaurav Sharma, et al.Pageof 598