Mary Anne Rohrdanz
Mary Anne Rohrdanz
Research Scientist, Rice University
Verified email at rice.edu
Title
Cited by
Cited by
Year
Gaussian 09; Gaussian, Inc
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Wallingford, CT 32, 5648-5652, 2009
4482*2009
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
15912015
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge …
MA Rohrdanz, KM Martins, JM Herbert
The Journal of chemical physics 130 (5), 054112, 2009
4782009
Simultaneous benchmarking of ground-and excited-state properties with long-range-corrected density functional theory
MA Rohrdanz, JM Herbert
The Journal of chemical physics 129 (3), 034107, 2008
2682008
Determination of reaction coordinates via locally scaled diffusion map
MA Rohrdanz, W Zheng, M Maggioni, C Clementi
The Journal of chemical physics 134 (12), 03B624, 2011
2332011
Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory
AW Lange, MA Rohrdanz, JM Herbert
The Journal of Physical Chemistry B 112 (20), 6304-6308, 2008
1622008
Discovering mountain passes via torchlight: Methods for the definition of reaction coordinates and pathways in complex macromolecular reactions
MA Rohrdanz, W Zheng, C Clementi
Annual review of physical chemistry 64, 295-316, 2013
1512013
Rapid exploration of configuration space with diffusion-map-directed molecular dynamics
W Zheng, MA Rohrdanz, C Clementi
The journal of physical chemistry B 117 (42), 12769-12776, 2013
572013
Polymer reversal rate calculated via locally scaled diffusion map
W Zheng, MA Rohrdanz, M Maggioni, C Clementi
The Journal of chemical physics 134 (14), 144109, 2011
552011
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
JM Herbert, KU Lao
Physical Chemistry Chemical Physics, 2012
482012
Q-Chem, version 3.0. Q-chem
Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Inc.: Pittsburgh, PA, 2006
472006
Delineation of folding pathways of a β-sheet miniprotein
W Zheng, B Qi, MA Rohrdanz, A Caflisch, AR Dinner, C Clementi
The Journal of Physical Chemistry B 115 (44), 13065-13074, 2011
442011
Molecular recognition of DNA by ligands: Roughness and complexity of the free energy profile
W Zheng, AV Vargiu, MA Rohrdanz, P Carloni, C Clementi
The Journal of chemical physics 139 (14), 10B612_1, 2013
182013
Probing intermolecular communication via lattice phonons with time-resolved coherent anti-Stokes Raman scattering
MA Rohrdanz, JA Cina
Molecular Physics 104 (08), 1161-1178, 2006
142006
Multiscale approach to the determination of the photoactive yellow protein signaling state ensemble
MA Rohrdanz, W Zheng, B Lambeth, J Vreede, C Clementi
PLoS Comput Biol 10 (10), e1003797, 2014
62014
Multiscale characterization of macromolecular dynamics: application to photoacitve yellow protein
MA Rohrdanz, W Zheng, B Lambeth, C Clementi
Proceedings of the Conference on Extreme Science and Engineering Discovery …, 2013
12013
Multiscale Approach to the Determination of the Photoactive Yellow Protein
MA Rohrdanz, W Zheng, B Lambeth, J Vreede, C Clementi
2014
Accurate treatment of charge-transfer excitations in time-dependent density functional theory
AW Lange, CF Williams, MA Rohrdanz, JM Herbert
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 239, 2010
2010
Balanced Description of Ground-State Properties, Valence Excitations, and Charge-Transfer Excitations with Long-Range Corrected Density Functionals
MA Rohrdanz, JM Herbert
mss 64, RJ10", 2009
2009
PHYS 79-Balanced description of ground-state properties, valence excitations, and charge transfer excitations with long-range corrected density functionals
MA Rohrdanz, AW Lange, JM Herbert
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 237, 2009
2009
The system can't perform the operation now. Try again later.
Articles 1–20