Publications
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2009. The dissociation catastrophe in fluctuating-charge models and its implications for the concept of atomic electronegativity. Advances in the Theory of Atomic and Molecular Systems. :397–415.
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2009. Nonclassical Phase Space Jumps and Optimal Spawning. Advances in the Theory of Atomic and Molecular Systems. :35–45.
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2010. Calculating molecular integrals of d and higher angular momentum functions on GPUs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 240
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2007. Conformationally controlled chemistry: Excited state dynamics dictate ground state dissociation. APS Meeting Abstracts. 1:26006.
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2007. Conformer-selected photodissociation: Ab Initio Multiple Spawning Dynamics of Excited Propanal Cation. APS Meeting Abstracts. 1:26007.
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2010. Direct self-consistent field computations on GPU clusters. Parallel & Distributed Processing (IPDPS), 2010 IEEE International Symposium on. :1–8.
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2012. Electron Dynamics with a Mixed Moving/Fixed Frozen Gaussian Basis Set. APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts. 1:1166.
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2011. Electronic Structure and First Principles Dynamics on Graphical Processing Units. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 242
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2007. Excited State Dynamics of DNA and RNA bases. APS Meeting Abstracts. 1:26007.
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2012. Markov-state model analysis of systems containing identical and exchangable components using an optimally permuted RMSD metric. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 243
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2012. Photodynamics and spectroscopy in chemical and biological systems: The full multiple spawning method with thermal statistics. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244
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2007. Photoisomerization selectivity in conjugated pi-bond systems through local microenvironment. APS Meeting Abstracts. 1:26006.
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2012. Predictive Enzyme Catalysis and Protein Structure with Quantum Chemistry On GPUs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 244
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2007. Representing molecules as atomic-scale electrical circuits with fluctuating-charge models. APS Meeting Abstracts. 1:19005.
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2007. Towards Modeling Coherent Control in Ab Initio Multiple Spawning Methods. APS Meeting Abstracts. 1:26010.
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2010. Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF. The Journal of chemical physics. 132:234102.
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2007. Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine. The Journal of Physical Chemistry A. 111:8500–8508.
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2007. Ab initio molecular dynamics of excited-state intramolecular proton transfer using multireference perturbation theory. The Journal of Physical Chemistry A. 111:11302–11310.
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2009. Ab initio multiple spawning dynamics of excited butadiene: role of charge transfer. The Journal of Physical Chemistry A. 113:12815–12824.
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2009. Ab initio multiple spawning dynamics using multi-state second-order perturbation theory. The Journal of Physical Chemistry A. 113:13656–13662.
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2012. Ab initio quantum chemistry for protein structures. The Journal of Physical Chemistry B. 116:12501–12509.
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2014. Axis-dependence of molecular high harmonic emission in three dimensions. Nature communications. 5:3190.
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2014. Axis-dependence of molecular high harmonic emission in three dimensions. Nature communications. 5
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2012. Between ethylene and polyenes-the non-adiabatic dynamics of cis-dienes. Faraday discussions. 157:193–212.
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2014. Building Force Fields-an Automatic, Systematic and Reproducible Approach. The Journal of Physical Chemistry Letters.
