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Journal of Computational Chemistry|September 2, 2022
On the reliability of atoms in molecules, noncovalent index, and natural bond orbital to identify and quantify noncovalent bondsSteve ScheinerJournal of Computational Chemistry|February 27, 2010
A gradient-directed Monte Carlo approach for protein designXiangqian Hu, Hao Hu, David N Beratan, et al.Journal of Computational Chemistry|February 27, 2010
Mechanisms of norbornadiene dimerization to Binor-S using cationic Co(I), Rh(I), and Ir(I) catalystsYong Wu, Lu Jin, Ying Xue, et al.Journal of Computational Chemistry|February 22, 2021
Simple position and orientation preconditioning scheme for minimum energy path calculationsChristopher Robertson, Scott HabershonJournal of Computational Chemistry|August 10, 2019
Extent of structural change during the reaction and its relationship to isoselectivity in polypropylene polymerization with ansa-zirconocene/borate catalyst: A computational studyYuuichi Orimoto, Satoru Shirane, Yuriko AokiJournal of Computational Chemistry|August 22, 2019
Divagations about the periodic table: Boolean hypercube and quantum similarity connectionsRamon Carbó-Dorca, Tanmoy ChakrabortyJournal of Computational Chemistry|September 10, 2019
Prediction of pKa s of Late Transition-Metal Hydrides via a QM/QM ApproachPrajay Patel, Jiaqi Wang, Angela K WilsonJournal of Computational Chemistry|October 21, 2018
Fluxional Bonds in Planar B19 - , Tubular Ta@B20 - , and Cage-Like B39Miao Yan, Hai-Ru Li, Xiao-Yun Zhao, et al.Journal of Computational Chemistry|October 21, 2018
A Theoretical study on the charge and discharge states of Na-ion battery cathode material, Na1+x FePO4 FChikashi Shinagawa, Yusuke Morikawa, Shin-Ichi Nishimura, et al.Journal of Computational Chemistry|October 21, 2018
TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-livesHenrik Quanz, Peter R SchreinerPageof 598