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Journal of Computational Chemistry|September 17, 2013
Porting ONETEP to graphical processing unit-based coprocessors. 1. FFT box operationsKarl Wilkinson, Chris-Kriton SkylarisJournal of Computational Chemistry|April 9, 2013
Relating Trp-Glu dipeptide fluorescence to molecular conformation: the role of the discrete Chi 1 and Chi 2 anglesAzaria Solomon Eisenberg, Laura J JuszczakJournal of Computational Chemistry|June 28, 2013
ab Initio Diabatic energies and dipole moments of the electronic states of RbLi moleculeRiadh Dardouri, Héla Habli, Brahim Oujia, et al.Journal of Computational Chemistry|July 2, 2013
VinaMPI: facilitating multiple receptor high-throughput virtual docking on high-performance computersSally R Ellingson, Jeremy C Smith, Jerome BaudryJournal of Computational Chemistry|July 2, 2013
Evaluation of electrostatic descriptors for predicting crystalline densityBetsy M Rice, Edward F C ByrdJournal of Computational Chemistry|December 6, 2012
A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force fieldJin Yu Xiang, Jay W PonderJournal of Computational Chemistry|April 17, 2012
Expanding molecular modeling and design tools to non-natural sidechainsDavid Gfeller, Olivier Michielin, Vincent ZoeteJournal of Computational Chemistry|April 17, 2012
The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: density functional theory/time-dependent density functional theory studySiriporn Jungsuttiwong, Thanisorn Yakhanthip, Yaowarat Surakhot, et al.Journal of Computational Chemistry|November 24, 2012
An efficient method for computing the QTAIM topology of a scalar field: the electron density caseJuan I RodríguezJournal of Computational Chemistry|December 5, 2013
New faster CHARMM molecular dynamics engineAntti-Pekka Hynninen, Michael F CrowleyPageof 598