A coarse-grained model for beta-D-glucose based on force matching. Theor Chem Acc. 2012;131:1162. 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
Roles of Acetone and Diacetone Alcohol in Coordination and Dissociation Reactions of Uranyl Complexes. Inorg Chem. 2012;51:12768-75. Abstract
Implementation of Dynamical Nucleation Theory Effective Fragment Potentials Method for Modeling Aerosol Chemistry. J Phys Chem A. 2011;115:13987-96. Abstract
On the Formation of "Hypercoordinated" Uranyl Complexes. Inorg Chem. 2011;50:8490-3. Abstract
Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 2010;6:696-704. Abstract
Gas Phase Computational Studies on the Competition between Nitrite and Water Ligands in Uranyl Complexes. Journal of Physical Chemistry A. 2010;114:8902-12. Abstract
Temperature Scaling Method for Markov Chains. Journal of Physical Chemistry A. 2009;113:607-16. Abstract
Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives. Journal of Physical Chemistry A. 2009;113:12525-31. Abstract
