Q-Chem 2.0: a high-performance ab initio electronic structure program package. - Jing Kong; Christopher A. White; Anna I. Krylov; C. David Sherrill; Ross D. Adamson; Thomas R. Furlani; Michael S. Lee; Aaron M. Lee; Steven R. Gwaltney; Terry R. Adams; Christian Ochsenfeld; Andrew T. B. Gilbert; et al. (J. Comput. Chem., 2000)

Water order profiles on phospholipid/cholesterol membrane bilayer surfaces. - David Robinson; Nicholas A. Besley; Paul O'shea; Jonathan D. Hirst (J. Comput. Chem., 2011)

A QM/MM study of the nature of the entatic state in plastocyanin. - Catherine A. Hurd; Nicholas A. Besley; David Robinson (J. Comput. Chem., 2017)

Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin. - Christian J. Suess; Jonathan D. Hirst; Nicholas A. Besley (J. Comput. Chem., 2017)

Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. - Adam A. E. Fouda; Nicholas A. Besley (J. Comput. Chem., 2020)