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Journal of Computational Chemistry|June 26, 2009
A combinatorial study of inverse Heusler alloys by first-principles computational methodsMichael Gillessen, Richard DronskowskiJournal of Computational Chemistry|June 26, 2009
Aten--an application for the creation, editing, and visualization of coordinates for glasses, liquids, crystals, and moleculesT G A YoungsJournal of Computational Chemistry|June 27, 2009
Predicting the tautomeric equilibrium of acetylacetone in solution. I. The right answer for the wrong reason?Sebastian Schlund, Eline M Basílio Janke, Klaus Weisz, et al.Journal of Computational Chemistry|April 11, 2009
Computation of determinant expansion coefficients within the graphically contracted function methodGergely Gidofalvi, Ron ShepardJournal of Computational Chemistry|April 11, 2009
The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductaseN M F S A Cerqueira, P J Gonzalez, C D Brondino, et al.Journal of Computational Chemistry|April 8, 2009
Energetics of [Fe(NCH)6]2+ via CASPT2 calculations: a spin-crossover perspectiveMikaël Kepenekian, Vincent Robert, Boris Le Guennic, et al.Journal of Computational Chemistry|July 2, 2009
A fast method for large-scale de novo peptide and miniprotein structure predictionJulien Maupetit, Philippe Derreumaux, Pierre TufféryJournal of Computational Chemistry|July 2, 2009
An N log N approximation based on the natural organization of biomolecules for speeding up the computation of long range interactionsRamu Anandakrishnan, Alexey V OnufrievJournal of Computational Chemistry|April 18, 2009
QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptorsAndrey A Toropov, Alla P Toropova, Emilio Benfenati, et al.Journal of Computational Chemistry|April 18, 2009
Characterization of two types of intermolecular interactions on halogen monoxide monohydratesOscar Gálvez, Pedro C Gómez, Luis F PaciosPageof 593