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Journal of Computational Chemistry|September 19, 2015
Solid-state reaction as a mechanism of 1T ↔ 2H transformation in MoS2 monolayersMaxim R Ryzhikov, Vladimir A Slepkov, Svetlana G Kozlova, et al.Journal of Computational Chemistry|December 10, 2014
pmx: Automated protein structure and topology generation for alchemical perturbationsVytautas Gapsys, Servaas Michielssens, Daniel Seeliger, et al.Journal of Computational Chemistry|October 28, 2015
Interplay between tetrel and triel bonds in RC6H4CN⋯MF3CN⋯BX3 complexes: A combined symmetry-adapted perturbation theory, Møller-Plesset, and quantum theory of atoms-in-molecules studySirous Yourdkhani, Tatiana Korona, Nasser L HadipourJournal of Computational Chemistry|October 28, 2015
DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in moleculesAnmol Kumar, Sachin D Yeole, Shridhar R Gadre, et al.Journal of Computational Chemistry|November 19, 2015
A highly efficient hybrid method for calculating the hydration free energy of a proteinHiraku Oshima, Masahiro KinoshitaJournal of Computational Chemistry|November 19, 2015
Shift-and-invert parallel spectral transformation eigensolver: Massively parallel performance for density-functional based tight-bindingMurat Keçeli, Hong Zhang, Peter Zapol, et al.Journal of Computational Chemistry|November 13, 2015
DIRECT-ID: An automated method to identify and quantify conformational variations--application to β2 -adrenergic GPCRSirish Kaushik Lakkaraju, Justin A Lemkul, Jing Huang, et al.Journal of Computational Chemistry|November 13, 2015
Moment expansion of the linear density-density response functionArne Scherrer, Daniel SebastianiJournal of Computational Chemistry|November 13, 2015
Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscapeVincent Zoete, Thierry Schuepbach, Christophe Bovigny, et al.Journal of Computational Chemistry|March 19, 2016
Electron tunneling in proteins programMuhammad A Hagras, Alexei A StuchebrukhovPageof 598