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Journal of Computational Chemistry|January 5, 2013
Quantum Monte Carlo for large chemical systems: implementing efficient strategies for petascale platforms and beyondAnthony Scemama, Michel Caffarel, Emmanuel Oseret, et al.Journal of Computational Chemistry|May 30, 2012
Gas-phase reactions of SiH(n)+ (n = 1,2) with NF3: a computational investigation on the detailed mechanistic aspectsPaola Antoniotti, Elena Bottizzo, Stefano Borocci, et al.Journal of Computational Chemistry|May 30, 2012
Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: the PYP and GFP chromophoresMalin Uppsten, Bo DurbeejJournal of Computational Chemistry|January 3, 2013
Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against Mycobacterium tuberculosisNikola Minovski, Andrej Perdih, Marjana Novic, et al.Journal of Computational Chemistry|January 3, 2013
Spectroscopic fingerprints of toroidal nuclear quantum delocalization via ab initio path integral simulationsOle Schütt, Daniel SebastianiJournal of Computational Chemistry|January 3, 2013
Simulating GTP:Mg and GDP:Mg with a simple force field: a structural and thermodynamic analysisThomas Simonson, Priyadarshi SatpatiJournal of Computational Chemistry|June 12, 2012
On the importance of excited state dynamic response electron correlation in polarizable embedding methodsJanus J Eriksen, Stephan P A Sauer, Kurt V Mikkelsen, et al.Journal of Computational Chemistry|September 17, 2013
A strategy to find minimal energy nanocluster structuresJosé Rogan, Alejandro Varas, Juan Alejandro Valdivia, et al.Journal of Computational Chemistry|August 6, 2013
Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactionsRahul Kar, Jong-Won Song, Takeshi Sato, et al.Journal of Computational Chemistry|August 13, 2013
Efficient lookup table using a linear function of inverse distance squaredJaewoon Jung, Takaharu Mori, Yuji SugitaPageof 595