Mary A. Rohrdanz

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Yihan Shao, Zhengting Gan, Evgeny Epifanovsky et al. · Molecular Physics · 2014 · 3.1K citations

Program Package, Engineering, Theoretical Inorganic Chemistry +22

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

Mary A. Rohrdanz, Katie M. Martins, John M. Herbert · The Journal of Chemical Physics · 2009 · 757 citations

Hybrid Density Functional, Localized Excited State, Engineering +17

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory

Mary A. Rohrdanz, John M. Herbert · The Journal of Chemical Physics · 2008 · 374 citations

Localized Excited State, Excited-state Properties, Engineering +17

Determination of reaction coordinates via locally scaled diffusion map

Mary A. Rohrdanz, Wenwei Zheng, Mauro Maggioni et al. · The Journal of Chemical Physics · 2011 · 299 citations

Engineering, Molecular Biology, Computational Chemistry +19

Discovering Mountain Passes via Torchlight: Methods for the Definition of Reaction Coordinates and Pathways in Complex Macromolecular Reactions

Mary A. Rohrdanz, Wenwei Zheng, Cecilia Clementi · Annual Review of Physical Chemistry · 2013 · 243 citations

Engineering, Molecular Biology, Reaction Coordinates +23