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Journal of Computational Chemistry|June 28, 2012
Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packagesKatharina Meier, Nathan Schmid, Wilfred F van GunsterenJournal of Computational Chemistry|September 12, 2012
MesoBioNano Explorer--a universal program for multiscale computer simulations of complex molecular structure and dynamicsIlia A Solov'yov, Alexander V Yakubovich, Pavel V Nikolaev, et al.Journal of Computational Chemistry|September 22, 2012
A fast parallel clustering algorithm for molecular simulation trajectoriesYutong Zhao, Fu Kit Sheong, Jian Sun, et al.Journal of Computational Chemistry|June 22, 2012
Parallel-ProBiS: fast parallel algorithm for local structural comparison of protein structures and binding sitesJanez Konc, Matjaž Depolli, Roman Trobec, et al.Journal of Computational Chemistry|September 4, 2012
Comparing normal modes across different models and scales: Hessian reduction versus coarse-grainingAn Ghysels, Benjamin T Miller, Frank C Pickard, et al.Journal of Computational Chemistry|September 6, 2012
An assessment of pure, hybrid, meta, and hybrid-meta GGA density functional theory methods for open-shell systems: the case of the nonheme iron enzyme 8R-LOXEric A C Bushnell, James W GauldJournal of Computational Chemistry|September 28, 2012
Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: an insight from static and molecular dynamics simulationsŁukasz Piękoś, Mariusz Paweł MitorajJournal of Computational Chemistry|September 28, 2012
Electric field assisted oxygen removal from the basal plane of the graphitic materialHongguang Liu, Jin Yong LeeJournal of Computational Chemistry|October 11, 2012
Accurate ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxidePaweł Małyszek, Jacek KoputJournal of Computational Chemistry|October 20, 2012
Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline siliconAlessandro Erba, Matteo Ferrabone, Roberto Orlando, et al.Pageof 598