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Journal of Computational Chemistry|August 18, 2015
SCC-DFTB parameters for simulating hybrid gold-thiolates compoundsArnaud Fihey, Christian Hettich, Jérémy Touzeau, et al.Journal of Computational Chemistry|November 4, 2015
Comparison of the accuracy of periodic reaction field methods in molecular dynamics simulations of a model liquid crystal systemTakuma Nozawa, Kazuaki Z Takahashi, Tetsu Narumi, et al.Journal of Computational Chemistry|November 13, 2015
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableFrancesco Aquilante, Jochen Autschbach, Rebecca K Carlson, et al.Journal of Computational Chemistry|October 21, 2014
A spherical harmonic transform spectral analysis of a localized surface plasmon on a gold nano shellDan Berco, Chin-Kun HuJournal of Computational Chemistry|October 21, 2014
Lightweight object oriented structure analysis: tools for building tools to analyze molecular dynamics simulationsTod D Romo, Nicholas Leioatts, Alan GrossfieldJournal of Computational Chemistry|September 9, 2014
Importance of cytochromes in cyclization reactions: quantum chemical study on a model reaction of proguanil to cycloguanilMinhajul Arfeen, Dhilon S Patel, Sheenu Abbat, et al.Journal of Computational Chemistry|August 16, 2014
Plane-wave density functional theory investigation of adsorption of 2,4,6-trinitrotoluene on Al-hydroxylated (0001) surface of (4 × 4) α-aluminaManoj K Shukla, Frances HillJournal of Computational Chemistry|November 29, 2014
Features of CPB: a Poisson-Boltzmann solver that uses an adaptive Cartesian gridMarcia O Fenley, Robert C Harris, Travis Mackoy, et al.Journal of Computational Chemistry|November 29, 2014
Pentaatomic planar tetracoordinate silicon with 14 valence electrons: a large-scale global search of SiX(n)Y(m)(q) (n + m = 4; q = 0, ±1, -2; X, Y = main group elements from H to Br)Jing Xu, Yi-hong DingJournal of Computational Chemistry|October 31, 2014
A comparison between parallelization approaches in molecular dynamics simulations on GPUsLorenzo Rovigatti, Petr Sulc, István Z Reguly, et al.Pageof 598