Mary Anne Rohrdanz
Mary Anne Rohrdanz
Research Scientist, Rice University
確認したメール アドレス: rice.edu
タイトル
引用先
引用先
Gaussian Inc
MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ...
Wallingford Ct 2009, 2009
2725*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
19252015
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
5142009
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
2782008
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
2452011
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
1652008
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
1602013
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
612013
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
562011
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
532012
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
452011
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
192013
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
152006
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
64th International Symposium On Molecular Spectroscopy 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
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論文 1–20