Graham D. Fletcher

A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions

Christine M. Aikens, Simon P. Webb, Rob L. Bell et al. · Theoretical Chemistry Accounts · 2003 · 150 citations

Numerical Analysis, Engineering, Perturbation Method +9

The Distributed Data Interface in GAMESS

Graham D. Fletcher, Michael W. Schmidt, Brett Bode et al. · Computer Physics Communications · 2000 · 148 citations

Cluster Computing, Engineering, Distributed Computing +8

Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method

Graham D. Fletcher, Dmitri G. Fedorov, Spencer R. Pruitt et al. · Journal of Chemical Theory and Computation · 2011 · 50 citations

Engineering, Structural Bioinformatics, Molecular Biology +21

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

Spencer R. Pruitt, Hiroya Nakata, Takashi Nagata et al. · Journal of Chemical Theory and Computation · 2016 · 46 citations

Scalable implementation of analytic gradients for second-order Z-averaged perturbation theory using the distributed data interface

Christine M. Aikens, Graham D. Fletcher, Michael W. Schmidt et al. · The Journal of Chemical Physics · 2005 · 25 citations

Numerical Analysis, Engineering, Analytic Gradients +17