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Journal of Computational Chemistry|March 5, 2013
Local Hartree-Fock orbitals using a three-level optimization strategy for the energyIda-Marie Høyvik, Branislav Jansik, Kasper Kristensen, et al.Journal of Computational Chemistry|April 24, 2013
Existence of dynamic tautomerism and divalent N(I) character in N-(pyridin-2-yl)thiazol-2-amineSonam Bhatia, Yogesh J Malkhede, Prasad V BharatamJournal of Computational Chemistry|May 29, 2013
Influence of variation of a side chain on the folding equilibrium of a β-peptide: limitations of one-step perturbationZhixiong Lin, Wilfred F van GunsterenJournal of Computational Chemistry|May 29, 2013
Binding affinity of substituted ureido-benzenesulfonamide ligands to the carbonic anhydrase receptor: a theoretical study of enzyme inhibitionChandan Sahu, Kaushik Sen, Srimanta Pakhira, et al.Journal of Computational Chemistry|May 31, 2013
The Becke fuzzy cells integration scheme in the Amsterdam density functional program suiteMirko Franchini, Pierre Herman Theodoor Philipsen, Lucas VisscherJournal of Computational Chemistry|June 15, 2013
Computational gibberellin-binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptorGe-Fei Hao, Sheng-Gang Yang, Guang-Fu Yang, et al.Journal of Computational Chemistry|February 6, 2013
A multiscale coarse-grained polarizable solvent model for handling long tail bulk electrostaticsMichel Masella, Daniel Borgis, Philippe CuniasseJournal of Computational Chemistry|February 7, 2013
First principles study of gallium cleaning for hydrogen-contaminated α-Al2O3(0001) surfacesRui Yang, Alistair P RendellJournal of Computational Chemistry|July 16, 2013
Global optimization of parameters in the reactive force field ReaxFF for SiOHHenrik R Larsson, Adri C T van Duin, Bernd HartkeJournal of Computational Chemistry|March 26, 2013
Computation of magnetic circular dichroism by sum-over-states summationsPetr Štěpánek, Petr BouřPageof 598