Natural Spinors Reveal How the Spin-Orbit Coupling Affects the Jahn-Teller Distortions in the Hexafluorotungstate(V) Anion. J Chem Theory Comput. 2012;8:3061-71. Abstract
Fragmentation Methods: A Route to Accurate Calculations on Large Systems. Chem Rev. 2012;112:632-72.
Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method. J Chem Theory Comput. 2012;8:75-9. Abstract
Effects of Spin-Orbit Coupling on Covalent Bonding and the Jahn-Teller Effect Are Revealed with the Natural Language of Spinors. Journal of Chemical Theory and Computation. 2011;7:2864-75. Abstract
Two-component natural spinors from two-step spin-orbit coupled wave functions. J Chem PhysJ Chem Phys. 2011;134:214107. Abstract
Fully analytic energy gradient in the fragment molecular orbital method. J Chem PhysJ Chem Phys. 2011;134:124115 . Abstract
Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation. Journal of Computational Chemistry. 2010;31:778-90. Abstract
A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications. Journal of Chemical Physics. 2009;131:024101. Abstract
