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Journal of Computational Chemistry|February 10, 2012
Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: implications for the Pro-Tide approachAntonio Ricci, Andrea BrancaleJournal of Computational Chemistry|April 25, 2012
Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystalsJohn Kendrick, Frank J J Leusen, Marcus A NeumannJournal of Computational Chemistry|September 15, 2011
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rankDennis M Elking, Lalith Perera, Robert Duke, et al.Journal of Computational Chemistry|September 8, 2011
Solvation properties of N-acetyl-β-glucosamine: molecular dynamics study incorporating electrostatic polarizationYang Zhong, Brad A Bauer, Sandeep PatelJournal of Computational Chemistry|September 8, 2011
Modeling the interactions between polyoxometalates and their environmentBlandine Courcot, Adam J BridgemanJournal of Computational Chemistry|September 16, 2011
Charge-transfer processes in the assembly of Si(n)O(m) neutral clustersMaria Jadraque, Margarita MartinJournal of Computational Chemistry|June 29, 2011
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: an ab initio fragment molecular orbital studyTomonaga Ozawa, Kosuke Okazaki, Kazuo KitauraJournal of Computational Chemistry|August 5, 2011
Elucidation of the methyl transfer mechanism catalyzed by chalcone O-methyltransferase: a density functional studyFeng-Chao Cui, Xiao-Liang Pan, Wei Liu, et al.Journal of Computational Chemistry|July 1, 2011
The effect of polarization on multiple hydrogen-bond formation in models of self-assembling materialsYung-Fou Chen, J J DannenbergJournal of Computational Chemistry|September 29, 2011
Soft-core potentials in thermodynamic integration: comparing one- and two-step transformationsThomas Steinbrecher, InSuk Joung, David A CasePageof 598