Aaron M. Virshup, PhD
Aaron M. Virshup, PhD
Autodesk Research
Verified email at duke.edu - Homepage
Title
Cited by
Cited by
Year
Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics
AM Virshup, C Punwong, TV Pogorelov, BA Lindquist, C Ko, TJ Martinez
The Journal of Physical Chemistry B 113 (11), 3280-3291, 2009
2662009
First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene
MT Ong, J Leiding, H Tao, AM Virshup, TJ Martínez
Journal of the American Chemical Society 131 (18), 6377-6379, 2009
1982009
Implementation of ab initio multiple spawning in the Molpro quantum chemistry package
BG Levine, JD Coe, AM Virshup, TJ Martinez
Chemical Physics 347 (1-3), 3-16, 2008
1942008
Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds
AM Virshup, J Contreras-García, P Wipf, W Yang, DN Beratan
Journal of the American Chemical Society 135 (19), 7296-7303, 2013
1712013
Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: ab initio multiple spawning dynamics
C Ko, AM Virshup, TJ Martínez
Chemical Physics Letters 460 (1-3), 272-277, 2008
632008
Strategy to discover diverse optimal molecules in the small molecule universe
C Rupakheti, A Virshup, W Yang, DN Beratan
Journal of chemical information and modeling 55 (3), 529-537, 2015
552015
Dexter energy transfer pathways
SS Skourtis, C Liu, P Antoniou, AM Virshup, DN Beratan
Proceedings of the National Academy of Sciences 113 (29), 8115-8120, 2016
532016
Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer rates
AM Virshup, J Chen, TJ Martínez
The Journal of chemical physics 137 (22), 22A519, 2012
382012
Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning
AM Virshup, BG Levine, TJ Martínez
Isaiah Shavitt, 337-347, 2016
232016
Diverse optimal molecular libraries for organic light-emitting diodes
C Rupakheti, R Al-Saadon, Y Zhang, AM Virshup, P Zhang, W Yang, ...
Journal of chemical theory and computation 12 (4), 1942-1952, 2016
132016
Synthesis and chemical diversity analysis of bicyclo [3.3. 1] non-3-en-2-ones
JT Hammill, J Contreras-García, AM Virshup, DN Beratan, W Yang, P Wipf
Tetrahedron 66 (31), 5852-5862, 2010
122010
Development of property-biased diversity-oriented molecular libraries: Applications to organic light emitting diodes
C Rupakheti, R Al-Saadon, P Zhang, A Virshup, D Beratan, W Yang
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 250, 2015
2015
Addressing solar energy design and optimization challenges with theory
J Lin, A Migliore, SS Skourtis, A Virshup, P Zhang, DN Beratan
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 248, 2014
2014
Harvesting from the vastness of molecular space: Designing optimal molecular potentials and chemical libraries
AM Virshup, J Contreras-Garcia, P Wipf, W Yang, DN Beratan
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 243, 2012
2012
Nonlinear dimensionality reduction for reaction path discovery in ab initio multiple spawning dynamics
AM Virshup, J Chen, TJ Martinez
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 237, 2009
2009
First principles dynamics and coarse-grained characterization of photoisomerization in complex environments
AM Virshup
University of Illinois at Urbana-Champaign, 2009
2009
PHYS 323-Radiationless decay of pyrimidine bases in the gas phase and in water
H Hudock, A Virshup, TJ Martinez
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 234, 2007
2007
First principles molecular dynamics of electronically excited DNA and RNA bases
TJ Martinez, HR Hudock, A Virshup, S Yang
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 233, 97-97, 2007
2007
Photoinduced isomerization in complex environments from first principles
TJ Martinez, C Ko, BG Levine, C Punwong, A Virshup
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 233, 2007
2007
Photoisomerization selectivity in conjugated π-bond systems through local microenvironment
A Virshup, T Martinez
APS March Meeting Abstracts, H26. 006, 2007
2007
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Articles 1–20