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Journal of Computational Chemistry|January 4, 2012
An extension of the grid empowered molecular simulator to quantum reactive scatteringSergio Rampino, Noelia Faginas Lago, Antonio Laganà, et al.Journal of Computational Chemistry|February 10, 2012
A [Fe(CB6)] platform for binding of small molecules: insights from DFT calculationsSambath Baskaran, Masilamani Tamizmani, Thanigachalam Mahalakshmi, et al.Journal of Computational Chemistry|January 27, 2012
Hybrid particle-field molecular dynamics simulations: parallelization and benchmarksYing Zhao, Antonio De Nicola, Toshihiro Kawakatsu, et al.Journal of Computational Chemistry|January 27, 2012
MoleculaRnetworks: an integrated graph theoretic and data mining tool to explore solvent organization in molecular simulationBarbara Logan Mooney, L René Corrales, Aurora E ClarkJournal of Computational Chemistry|January 27, 2012
thermocalc - a poor man's approach to computational thermochemistryArnim Hellweg, Michael Diedenhofen, Uwe HuniarJournal of Computational Chemistry|January 27, 2012
Computation of the binding affinities of catechol-O-methyltransferase inhibitors: multisubstate relative free energy calculationsP Nuno Palma, Maria João Bonifácio, Ana Isabel Loureiro, et al.Journal of Computational Chemistry|January 27, 2012
Liquid properties of dimethyl ether from molecular dynamics simulations using ab initio force fieldsShi-Bao Wang, Arvin Huang-Te Li, Sheng D ChaoJournal of Computational Chemistry|February 29, 2012
First-principles calculations on the four phases of BaTiO3Robert A Evarestov, Andrei V BanduraJournal of Computational Chemistry|February 29, 2012
Formulation of a new and simple nonuniform size-modified Poisson-Boltzmann descriptionAlexander H Boschitsch, Pavel V DanilovJournal of Computational Chemistry|February 29, 2012
Enabling grand-canonical Monte Carlo: extending the flexibility of GROMACS through the GromPy python interface moduleRené Pool, Jaap Heringa, Martin Hoefling, et al.Pageof 598