Dynamics of Electronic Excitations at Interfaces

Atomistic modeling of broad range of excited state dynamics and charge transfer reactions at metal-to-semiconductor interfaces,[1] supported metal clusters in aqueous environment,[2] as well as in organic-inorganic lead-halide perovskites[3] and laser crystals[4] is performed by a range of methodologies including reduced density operator method, with nonadiabatic coupling being computed on-the-fly along nuclear trajectory.[5] A solution for non-equilibrium density of electrons is used for determining the dynamics of formation of surface charge transfer states, computing surface photo-voltage, and rates of energy and charge transfer.[6] An average over long \textit{ab initio} molecular dynamics trajectories provides inhomogeneous broadening of spectral lines.[7] A modification of this methodology helps to evaluate distribution of products in photoassisted reactions.[8] 1. Han, Y., et al. Mol. Phys., 2014.\textbf{ 112}(3-4): p. 474-484. 2. Huang, S., et. al, J. Phys. Chem. Lett., 2014. \textbf{5 }(16): p. 2823-2829 3. Junkman, D., et al., Mater. Res. Soc. Symp. Proc., 2015. \textbf{1776}: p. DOI: 10.1557/opl.2015.782 4. Yao, G., et al., Mol. Phys., 2014. \textbf{11}3(3-4): p. 385-391 5. Kilina, S., et. al. Chem. Rev., 2015.\textbf{ 115}((12)): p. 592--5978 6. Jensen, S.J., et. al, J. Phys. Chem. C, 2016. \textbf{12}0(11): p. 5890-5905. 7. Vogel, D.J. et al., J. Phys. Chem. C, 2015. \textbf{11}9(50): p. 27954-27964. 8. Han, Y., et al., J. Phys. Chem. A, 2015.\textbf{ 119}(44): p. 10838-10848