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Mary A Rohrdanz

Showing results (1-10 of 13) with videos related to

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The Journal of Chemical Physics|July 24, 2008
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theoryMary A Rohrdanz, John M Herbert
Annual Review of Physical Chemistry|January 10, 2013
Discovering mountain passes via torchlight: methods for the definition of reaction coordinates and pathways in complex macromolecular reactionsMary A Rohrdanz, Wenwei Zheng, Cecilia Clementi
The Journal of Physical Chemistry. B|July 20, 2013
Rapid exploration of configuration space with diffusion-map-directed molecular dynamicsWenwei Zheng, Mary A Rohrdanz, Cecilia Clementi
The Journal of Chemical Physics|April 5, 2011
Determination of reaction coordinates via locally scaled diffusion mapMary A Rohrdanz, Wenwei Zheng, Mauro Maggioni, et al.
The Journal of Physical Chemistry. B|April 29, 2008
Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theoryAdrian W Lange, Mary A Rohrdanz, John M Herbert
The Journal of Chemical Physics|April 19, 2011
Polymer reversal rate calculated via locally scaled diffusion mapWenwei Zheng, Mary A Rohrdanz, Mauro Maggioni, et al.
The Journal of Chemical Physics|February 12, 2009
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 statesMary A Rohrdanz, Katie M Martins, John M Herbert
Physical Chemistry Chemical Physics : PCCP|April 19, 2012
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theoryJohn M Herbert, Leif D Jacobson, Ka Un Lao, et al.
Plos Computational Biology|October 31, 2014
Multiscale approach to the determination of the photoactive yellow protein signaling state ensembleMary A Rohrdanz, Wenwei Zheng, Bradley Lambeth, et al.
The Journal of Physical Chemistry. B|September 28, 2011
Delineation of folding pathways of a β-sheet miniproteinWenwei Zheng, Bo Qi, Mary A Rohrdanz, et al.
Pageof 2

Showing results (1-10 of 13) with videos related to

Sort By:
Pageof 2
The Journal of Chemical Physics|July 24, 2008
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theoryMary A Rohrdanz, John M Herbert
Annual Review of Physical Chemistry|January 10, 2013
Discovering mountain passes via torchlight: methods for the definition of reaction coordinates and pathways in complex macromolecular reactionsMary A Rohrdanz, Wenwei Zheng, Cecilia Clementi
The Journal of Physical Chemistry. B|July 20, 2013
Rapid exploration of configuration space with diffusion-map-directed molecular dynamicsWenwei Zheng, Mary A Rohrdanz, Cecilia Clementi
The Journal of Chemical Physics|April 5, 2011
Determination of reaction coordinates via locally scaled diffusion mapMary A Rohrdanz, Wenwei Zheng, Mauro Maggioni, et al.
The Journal of Physical Chemistry. B|April 29, 2008
Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theoryAdrian W Lange, Mary A Rohrdanz, John M Herbert
The Journal of Chemical Physics|April 19, 2011
Polymer reversal rate calculated via locally scaled diffusion mapWenwei Zheng, Mary A Rohrdanz, Mauro Maggioni, et al.
The Journal of Chemical Physics|February 12, 2009
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 statesMary A Rohrdanz, Katie M Martins, John M Herbert
Physical Chemistry Chemical Physics : PCCP|April 19, 2012
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theoryJohn M Herbert, Leif D Jacobson, Ka Un Lao, et al.
Plos Computational Biology|October 31, 2014
Multiscale approach to the determination of the photoactive yellow protein signaling state ensembleMary A Rohrdanz, Wenwei Zheng, Bradley Lambeth, et al.
The Journal of Physical Chemistry. B|September 28, 2011
Delineation of folding pathways of a β-sheet miniproteinWenwei Zheng, Bo Qi, Mary A Rohrdanz, et al.
Pageof 2