| 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 | 304 | 2013 |
| 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 | 302 | 2009 |
| 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 | 295 | 2009 |
| 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 | 241 | 2008 |
| 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 | 169 | 2016 |
| 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 | 97 | 2015 |
| 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), 2012 | 70 | 2012 |
| 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 | 66 | 2008 |
| Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning AM Virshup, BG Levine, TJ Martínez Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts …, 2016 | 26 | 2016 |
| 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 | 22 | 2010 |
| 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 | 20 | 2016 |
| 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 |
