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Chemistry Computational Surface Chemistry Group

Publications

No. of Publications: 52

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Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces

Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces

Aimin Ge, Benjamin Rudshteyn, Jingyi Zhu, Reinhard J. Maurer, VIctor S. Batista, and Tianquan Lian, J. Phys. Chem. Lett. 9, 406-412 (2018)

"Using a combination of time-resolved vibrational spectroscopy and Density Functional Theory, we study the vibrational relaxation mechanisms of a metal-adsorbed reduction catalyst."

Mon 11 Dec 2017, 21:13 | Tags: vibrational energy dissipation, CO2 reduction catalyst, Density Functional Theory, electronic friction, energy dissipation, hot electron chemistry, Time dependent perturbation theory

Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation

Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista, John C. Tully, Phys. Rev. B. 94, 115432 (2016)

We present our efficient and robust ab-initio implementation of tensorial electronic friction and apply it to calculate vibrational lifetimes.

Wed 18 Oct 2017, 19:25 | Tags: nonadiabatic coupling, vibrational energy dissipation, Density Functional Theory, electronic friction, energy dissipation, metal surface, Time dependent perturbation theory

Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces

Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista, John C. Tully, Phys. Rev. Lett. 116, 217601 (2016)
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We use time-dependent perturbation theory to calculate the full electronic friction tensor and study its relevance in the simulation of dynamics at surfaces.

Tue 17 Oct 2017, 21:49 | Tags: Ab Initio Molecular Dynamics, Density Functional Theory, electronic friction, energy dissipation, metal surface, Time dependent perturbation theory

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