A. Virshup

发表

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.

P. Wipf, A. Virshup, J. Contreras-Garcı́a, 2013, Journal of the American Chemical Society.

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

Benjamin G. Levine, T. Martínez, A. Virshup, 2008 .

Photodynamics in complex environments: ab initio multiple spawning quantum mechanical/molecular mechanical dynamics.

B. A. Lindquist, T. Martínez, A. Virshup, 2009, The journal of physical chemistry. B.

Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.

P. Wipf, A. Virshup, J. Contreras-Garcı́a, 2010, Tetrahedron.

Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.

A. Virshup, Weitao Yang, D. Beratan, 2016, Journal of chemical theory and computation.

Dexter energy transfer pathways

A. Virshup, D. Beratan, S. Skourtis, 2016, Proceedings of the National Academy of Sciences.

Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.

P. Wipf, A. Virshup, Weitao Yang, 2010, Tetrahedron.

First principles dynamics and minimum energy pathways for mechanochemical ring opening of cyclobutene.

T. Martínez, A. Virshup, J. Leiding, 2009, Journal of the American Chemical Society.

Electrostatic control of photoisomerization in the photoactive yellow protein chromophore: Ab initio multiple spawning dynamics

T. Martínez, A. Virshup, Chaehyuk Ko, 2008 .

Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning

Benjamin G. Levine, T. Martínez, A. Virshup, 2014, Theoretical Chemistry Accounts.

Nonlinear dimensionality reduction for nonadiabatic dynamics: the influence of conical intersection topography on population transfer rates.

Jiahao Chen, T. Martínez, A. Virshup, 2012, The Journal of chemical physics.

Strategy To Discover Diverse Optimal Molecules in the Small Molecule Universe

David N. Beratan, Chetan Rupakheti, Aaron Virshup, 2015, J. Chem. Inf. Model..