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Journal of Computational Chemistry|March 21, 2017
Computational study of the reactivity of cytosine derivativesJihène Jerbi, Michael SpringborgJournal of Computational Chemistry|March 17, 2021
The competition and cooperativity of hydrogen/halogen bond and π-hole bond involving the heteronuclear ethylene analoguesShaojie Shen, Xinyue Jing, Xueying Zhang, et al.Journal of Computational Chemistry|November 10, 2021
An inexpensive density functional theory-based protocol to predict accurate 19 F-NMR chemical shiftsEnrico BenassiJournal of Computational Chemistry|November 10, 2021
Strategies for the optimization of the structure of crystalline compoundsFabien Pascale, Philippe D'Arco, Francesco Silvio Gentile, et al.Journal of Computational Chemistry|October 31, 2012
Revealing noncovalent interactions in quantum crystallography: taurine revisitedJack Yang, Mark P WallerJournal of Computational Chemistry|January 3, 2014
Is the DPT tautomerization of the long A·G Watson-Crick DNA base mispair a source of the adenine and guanine mutagenic tautomers? A QM and QTAIM response to the biologically important questionOl'ha O Brovarets', Roman O Zhurakivsky, Dmytro M HovorunJournal of Computational Chemistry|January 18, 2014
Electron localizability indicators from spinor wavefunctionsAlexey I BaranovJournal of Computational Chemistry|May 21, 2014
Ab initio path-integral calculations of kinetic and equilibrium isotope effects on base-catalyzed RNA transphosphorylation modelsKin-Yiu Wong, Yuqing Xu, Darrin M YorkJournal of Computational Chemistry|February 9, 2022
Rational design of iron catalysts for C-X bond activationXiaobo Sun, Thomas Hansen, Jordi Poater, et al.Journal of Computational Chemistry|June 14, 2014
Ermod: fast and versatile computation software for solvation free energy with approximate theory of solutionsShun Sakuraba, Nobuyuki MatubayasiPageof 598