Structure and Dynamics of the 1-Hydroxyethyl-4-amino-1,2,4-triazolium Nitrate High-Energy Ionic Liquid System. J Phys Chem B. 2012;116:503-12. Abstract
A dash of protons: A theoretical study on the hydrolysis mechanism of 1-substituted silatranes and their protonated analogs. Comput Theor Chem. 2012;987:2-15. Abstract
Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. J Chem Theory Comput. 2012;8:75-9. Abstract
Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient. J Chem Theory Comput. 2012;8:5008-12. Abstract
A coarse-grained model for beta-D-glucose based on force matching. Theor Chem Acc. 2012;131:1162. Abstract
Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes. Inorg Chem. 2012;51:12768-75. Abstract
Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chem Rev. 2012;112:632-72.
The dispersion interaction between quantum mechanics and effective fragment potential molecules. J Chem Phys. 2012;136:244107. Abstract
Benchmarking the performance of time-dependent density functional methods. J Chem Phys. 2012;136:104101. Abstract
