Multiscale, QMMM, modeling reveals that the validity of the "first hyperpolarizability/bond-length alternaton parameter" relationship breaks down along with increasing polarity of a surrounding medium. PNAS, ms 201006572 (2010).

Working Mechanism for a Redox Switchable Molecular Machine Based on Cyclodextrin: A Free Energy Profile Approach

The mechanism of Iridium(III) catalyzed hydrogenation of CO₂ in 1M KOH was studied with DFT.

Importance of the Intramolecular Hydrogen Bond on Photochemistry of Anionic Hydroquinone (FADH^-) in DNA Photolyase

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Product Protection, a Key to Developing High Performance Methane Selective Oxidation Catalysts

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Ab Initio Study of Coherent Anti-Stokes Raman Scattering (CARS) of the 1,3,5-Trinitro-1,3,5-Triazacyclohexane (RDX) Explosion Molecule.

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Time-dependent closed and open-shell density functional theory from the perspective of partitioning techniques and projections

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Theoretical studies of angle-resolved ion yield spectra of core-to-valence transitions of acetylene

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Simulation of Inelastic Electronic Tunneling Spectra of Adsorbates from First-Principles

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Rotations of occupied invariant subspaces in self–consistent field calculations