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Journal of Molecular Modeling|February 2, 2013
Density functional theory studies on hydroxylamine mechanism of cyclohexanone ammoximation on titanium silicalite-1 catalystChang Qing Chu, Hai Tao Zhao, Yan Ying Qi, et al.Journal of Molecular Modeling|January 25, 2013
Zwitterion L-cysteine adsorbed on the Au₂₀ cluster: enhancement of infrared active normal modesAlfredo Tlahuice-FloresJournal of Molecular Modeling|February 26, 2013
Energetics of liposomes encapsulating silica nanoparticlesDuangkamon Baowan, Henrike Peuschel, Annette Kraegeloh, et al.Journal of Molecular Modeling|February 26, 2013
Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculationsCai-Chao Ye, Feng-Qi Zhao, Si-Yu Xu, et al.Journal of Molecular Modeling|November 27, 2012
Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulationMasoud Darvish Ganji, Mahyar RezvaniJournal of Molecular Modeling|December 25, 2012
Insights into the structural determinants for selective inhibition of nitric oxide synthase isoformsBruno L Oliveira, Irina S Moreira, Pedro A Fernandes, et al.Journal of Molecular Modeling|December 25, 2012
Relating normal vibrational modes to local vibrational modes: benzene and naphthaleneWenli Zou, Robert Kalescky, Elfi Kraka, et al.Journal of Molecular Modeling|December 25, 2012
Electronic structure theory based study of proline interacting with gold nano clustersSandhya Rai, Harjinder SinghJournal of Molecular Modeling|January 5, 2013
Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulationsMiki Nakano, Kuniyoshi Ebina, Shigenori TanakaJournal of Molecular Modeling|January 9, 2013
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimersKevin E Riley, Jan Rezáč, Pavel HobzaPageof 695