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Journal of Computational Chemistry|February 9, 2016
Trimeric cluster of lithium amidoborane-the smallest unit for the modeling of hydrogen release mechanismAnna V Pomogaeva, Keiji Morokuma, Alexey Y TimoshkinJournal of Computational Chemistry|January 21, 2016
Recasting wave functions into valence bond structures: A simple projection method to describe excited statesJulien Racine, Denis Hagebaum-Reignier, Yannick Carissan, et al.Journal of Computational Chemistry|December 10, 2014
Force field development for organic molecules: modifying dihedral and 1-n pair interaction parametersSiyan Chen, Shasha Yi, Wenmei Gao, et al.Journal of Computational Chemistry|December 16, 2014
A systematic study of rare gas atoms encapsulated in small fullerenes using dispersion corrected density functional theoryRebecca Sure, Ralf Tonner, Peter SchwerdtfegerJournal of Computational Chemistry|December 16, 2014
BROMOC suite: Monte Carlo/Brownian dynamics suite for studies of ion permeation and DNA transport in biological and artificial pores with effective potentialsPablo M De Biase, Suren Markosyan, Sergei NoskovJournal of Computational Chemistry|September 23, 2015
Germanium, carbon-germanium, and silicon-germanium triangulenesOlga A Gapurenko, Andrey G Starikov, Ruslan M Minyaev, et al.Journal of Computational Chemistry|October 24, 2015
Ion strength limit of computed excess functions based on the linearized Poisson-Boltzmann equationDan FraenkelJournal of Computational Chemistry|October 24, 2015
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platformXiangda Peng, Yuebin Zhang, Huiying Chu, et al.Journal of Computational Chemistry|October 28, 2015
Hexahalogenated and their mixed benzene derivatives as prototypes for the understanding of halogen···halogen intramolecular interactions: New insights from combined DFT, QTAIM-, and RDG-based NCI analysesPradeep R Varadwaj, Arpita Varadwaj, Bih-Yaw JinJournal of Computational Chemistry|October 30, 2015
Catenanes: A molecular mechanics analysis of the (C13H26)2 Structure 13-13 D2Jenn-Huei Lii, Norman L Allinger, Ching-Han Hu, et al.Pageof 598