# Publications

Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent. Journal of Chemical Theory and Computation, 13, 2159-2171. Website Abstract

(2017). Chapter Fifteen - Simulating Nuclear and Electronic Quantum Effects in Enzymes. In , Computational Approaches for Studying Enzyme Mechanism Part A (Vol. 577, p. 389 - 418). Academic Press. Website Abstract

(2016). Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models. The Journal of Physical Chemistry B, 120, 12148-12159. Website Abstract

(2016). Electron dynamics with real-time time-dependent density functional theory. International Journal of Quantum Chemistry, 116, 739–749. Website Abstract

(2016). Density-functional errors in ionization potential with increasing system size. The Journal of Chemical Physics, 142, 184106. Website

(2015). Peak-Shifting in Real-Time Time-Dependent Density Functional Theory. Journal of Chemical Theory and Computation, 11, 4791-4802. Website Abstract

(2015). Size-dependent error of the density functional theory ionization potential in vacuum and solution. The Journal of Chemical Physics, 143, 244105. Website

(2015). Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores. Journal of Chemical Theory and Computation, 10, 3821-3831. Website Abstract

(2014). Two-electron Rabi oscillations in real-time time-dependent density-functional theory. The Journal of Chemical Physics, 141, 184112. Website

(2014). Carbon nanotube chirality determines efficiency of electron transfer to fullerene in all-carbon photovoltaics. Journal of Physical Chemistry Letters, 4, 2914–2918. Abstract

(2013). The charge transfer problem in density functional theory calculations of aqueously solvated molecules.. The Journal of Physical Chemistry B, 117, 12189–201. Website Abstract

(2013). Electronic absorption spectra from MM and ab initio QM/MM molecular dynamics: Environmental effects on the absorption spectrum of photoactive yellow protein. Journal of Chemical Theory and Computation, 8, 5092–5106. Abstract

(2012). Excited-state electronic structure with configuration interaction singles and Tamm-Dancoff time-dependent density functional theory on graphical processing units. Journal of Chemical Theory and Computation, 7, 1814–1823. Abstract

(2011). On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham. Journal of Chemical Physics, 135, 164101. Abstract

(2011). {Circular dichroism tensor of a triarylmethyl propeller in sodium chlorate crystals}. Journal of the American Chemical Society, 132, 7454–7465. Abstract

(2010). {Multiple exciton generation in small Si clusters: A high-level, ab initio study}. Journal of Physical Chemistry Letters, 1, 232–237. Abstract

(2010). {Time-dependent density functional theory calculations of ehrenfest dynamics of laser controlled dissociation of NO+: Pulse length and sequential multiple single-photon processes}. Journal of Physical Chemistry A, 114, 6201–6206. Abstract

(2010). {Charging quenches multiple exciton generation in semiconductor nanocrystals: first-principles calculations on small PbSe clusters}. Journal of Physical Chemistry C, 113, 12617–12621. Abstract

(2009). {Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory.}. The journal of physical chemistry. A, 113, 3463–3469. Abstract

(2009). {Obtaining Hartree-Fock and density functional theory doubly excited states with Car-Parrinello density matrix search}. Journal of Chemical Physics, 131. Abstract

(2009).