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Journal of Computational Chemistry|November 3, 2017
Reactions involving some gas molecules through sequestration on Al12 Be cluster: An electron density based studyDebdutta Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|November 22, 2017
The computed force constants and vibrational spectra of tolueneYaoming Xie, James E BoggsJournal of Computational Chemistry|November 23, 2017
Testing the limits of model membrane simulations-bilayer composition and pressure scalingNikoleta Ivanova, Anela IvanovaJournal of Computational Chemistry|November 23, 2017
Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementationUğur BozkayaJournal of Computational Chemistry|November 23, 2017
B-factor profile prediction for RNA flexibility using support vector machinesIvantha Guruge, Ghazaleh Taherzadeh, Jian Zhan, et al.Journal of Computational Chemistry|December 16, 2017
Overcoming the limitations of cutoffs for defining atomic coordination in multicomponent systemsJonathan Higham, Richard H HenchmanJournal of Computational Chemistry|September 24, 2017
Ergodicity and model quality in template-restrained canonical and temperature/Hamiltonian replica exchange coarse-grained molecular dynamics simulations of proteinsAgnieszka S Karczyńska, Cezary Czaplewski, Paweł Krupa, et al.Journal of Computational Chemistry|September 26, 2017
A full-pivoting algorithm for the Cholesky decomposition of two-electron repulsion and spin-orbit coupling integralsMatteo Piccardo, Alessandro SonciniJournal of Computational Chemistry|September 27, 2017
Adaptive-numerical-bias metadynamicsNeda Khanjari, Hossein Eslami, Florian Müller-PlatheJournal of Computational Chemistry|September 1, 2017
Rhorix: An interface between quantum chemical topology and the 3D graphics program blenderMatthew J L Mills, Kenneth L Sale, Blake A Simmons, et al.Pageof 598