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Journal of Computational Chemistry|February 26, 2019
Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescenceQiuling Zhu, Xugeng Guo, Jinglai ZhangJournal of Computational Chemistry|February 26, 2019
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation dataYanze Wu, Huai Sun, Liang Wu, et al.Journal of Computational Chemistry|March 1, 2019
Temperature-pressure shuffling outlier flooding method enhances the conformational sampling of proteinsRyuhei Harada, Ryunosuke Yoshino, Hiroaki Nishizawa, et al.Journal of Computational Chemistry|August 17, 2019
Efficient Implementation of Cluster Expansion Models in Surface Kinetic Monte Carlo Simulations with Lateral Interactions: Subtraction Schemes, Supersites, and the Supercluster ContractionFranziska HessJournal of Computational Chemistry|August 23, 2019
AutoGridFR: Improvements on AutoDock Affinity Maps and Associated Software ToolsYuqi Zhang, Stefano Forli, Anna Omelchenko, et al.Journal of Computational Chemistry|September 12, 2019
Anticooperativity of FH···Cl- hydrogen bonds in [FH)n Cl]- clusters (n = 1…6)Elena Yu Tupikina, Gleb S Denisov, Peter M TolstoyJournal of Computational Chemistry|February 3, 2021
Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theoryToshikazu Fujimori, Masato Kobayashi, Tetsuya TaketsuguJournal of Computational Chemistry|January 20, 2021
Iodido equatorial ligands influence on the mechanism of action of Pt(IV) and Pt(II) anti-cancer complexes: A DFT computational studyStefano Scoditti, Vincenzo Vigna, Eslam Dabbish, et al.Journal of Computational Chemistry|February 8, 2021
New strontium titanate polymorphs under high pressureEhsan Rahmatizad Khajehpasha, Stefan Goedecker, S Alireza GhasemiJournal of Computational Chemistry|December 7, 2021
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force fieldAbhishek A Kognole, Jumin Lee, Sang-Jun Park, et al.Pageof 598