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Journal of Computational Chemistry|August 1, 2023
An information-theoretic approach to basis-set fitting of electron densities and other non-negative functionsAlireza Tehrani, James S M Anderson, Debajit Chakraborty, et al.Journal of Computational Chemistry|August 17, 2023
A configuration-based heatbath-CI for spin-adapted multireference electronic structure calculations with large active spacesMihkel Ugandi, Michael RoemeltJournal of Computational Chemistry|August 16, 2023
Concerted versus stepwise proton transfer reactions in the [2, 2'-bipyridyl]-3-3'-diol molecule: A static and dynamic ab-initio investigationLorenzo Briccolani-Bandini, Eric Brémond, Marco Pagliai, et al.Journal of Computational Chemistry|August 1, 2023
Chemical bonding of HF, HCl, and H O onto YF surfaces: Quantification by first principlesJennifer Anders, Henrik Wiedenhaupt, Florian Kreuter, et al.Journal of Computational Chemistry|August 10, 2023
PASSerRank: Prediction of allosteric sites with learning to rankHao Tian, Sian Xiao, Xi Jiang, et al.Journal of Computational Chemistry|August 23, 2023
Relativistic adapted Gaussian basis sets free of variational prolapse of small and medium size for cesium through radonEriosvaldo Florentino Gusmão, Roberto Luiz Andrade HaidukeJournal of Computational Chemistry|August 24, 2023
Resonance Raman spectra and excited state properties of methyl viologen and its radical cation from time-dependent density functional theoryUmut Ozuguzel, Adelia J A Aquino, Reed Nieman, et al.Journal of Computational Chemistry|September 2, 2023
Total and orbital density-based analyses of molecules revealing long-range interaction regionsMasatoshi Hasebe, Takuro Tsutsumi, Tetsuya Taketsugu, et al.Journal of Computational Chemistry|September 1, 2023
Discovering targeted inhibitors for Escherichia coli efflux pump fusion proteins using computational and structure-guided approachesShweta Singh Chauhan, Anshika Gupta, Aashna Srivastava, et al.Journal of Computational Chemistry|August 28, 2023
Toward a correct treatment of core properties with local hybrid functionalsMatthias Haasler, Toni M Maier, Martin KauppPageof 598