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Publications

No. of Publications: 42

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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."


Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111)

Mode specific electronic friction in dissociative chemisorption on metal surfaces: H2 on Ag(111)

Reinhard J. Maurer, Bin Jiang, Hua Guo, John C. Tully, Phys. Rev. Lett. 118, 256001 (2017)

"Using nonadiabatic ab-initio molecular dynamics, we study how electronic friction affects mode-dependent energy loss and reaction outcomes during dissociative chemisorption of molecular Hydrogen."


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.


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)
Editor’s Suggestion

We use time-dependent perturbation theory to calculate the full electronic friction tensor and study its relevance in the simulation of dynamics at surfaces.