Search Results - "Tully, John C"

Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces by Askerka, Mikhail, Maurer, Reinhard J, Batista, Victor S, Tully, John C

“…An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to…”
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Chemical dynamics from the gas‐phase to surfaces by Auerbach, Daniel J., Tully, John C., Wodtke, Alec M.

“…The field of gas‐phase chemical dynamics has developed superb experimental methods to probe the detailed outcome of gas‐phase chemical reactions. These…”
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Driving Mechanism Behind Attrition‐Enhanced Deracemization by Noorduin, Wim L, van Enckevort, Willem J.P, Meekes, Hugo, Kaptein, Bernard, Kellogg, Richard M, Tully, John C, McBride, J. Michael, Vlieg, Elias

“…Change of heart: A solution‐phase enantiomeric excess that has the handedness of the minor population of the solid phase is observed during grinding of a…”
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Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics by Parandekar, Priya V, Tully, John C

“…We examine the equilibrium limits of self-consistent field (Ehrenfest) mixed quantum-classical dynamics. We derive an analytical expression for the equilibrium…”
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Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step by Ertem, Mehmed Z, Kharche, Neerav, Batista, Victor S, Hybertsen, Mark S, Tully, John C, Muckerman, James T

“…Photoelectrochemical water splitting plays a key role in a promising path to the carbon-neutral generation of solar fuels. Wurzite GaN and its alloys (e.g.,…”
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Unusual kinetics of thermal decay of dim-light photoreceptors in vertebrate vision by Guo, Ying, Sekharan, Sivakumar, Liu, Jian, Batista, Victor S., Tully, John C., Yan, Elsa C. Y.

“…We present measurements of rate constants for thermal-induced reactions of the 11- cis retinyl chromophore in vertebrate visual pigment rhodopsin, a process…”
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Chemical dynamics at metal surfaces by Tully, J C

“…Theoretical aspects of dynamical processes at metal surfaces are reviewed. Experimental challenges to theory are presented and progress toward meeting these…”
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Dynamics of Open-Shell Species at Metal Surfaces by Roy, Sharani, Shenvi, Neil, Tully, John C

“…A large and fascinating array of possible pathways for energy transfer and chemical reaction are exhibited when open-shell atoms, molecules, or reaction…”
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Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface by Shenvi, Neil, Roy, Sharani, Tully, John C

“…Nonadiabatic coupling of nuclear motion to electronic excitations at metal surfaces is believed to influence a host of important chemical processes and has…”
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Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics by Zhao, Luning, Wildman, Andrew, Pavošević, Fabijan, Tully, John C, Hammes-Schiffer, Sharon, Li, Xiaosong

“…The recent development of the Ehrenfest dynamics approach in the nuclear-electronic orbital (NEO) framework provides a promising way to simulate coupled…”
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Orthogonality Constrained Density Functional Theory for Electronic Excited States by Evangelista, Francesco A, Shushkov, Philip, Tully, John C

“…We report a novel scheme for computing electronic excitation energies within the framework of density functional theory (DFT) based on a time-independent…”
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Semiclassical dynamics of electron transfer at metal surfaces by Cheng, Hongzhi, Shenvi, Neil, Tully, John C

“…In this Letter, we demonstrate that nonadiabatic dynamics of molecular scattering from metal surfaces can be efficiently simulated by semiclassical Gaussian…”
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Correction to “Excited State Intramolecular Proton Transfer with Nuclear-Electronic Orbital Ehrenfest Dynamics” by Zhao, Luning, Wildman, Andrew, Pavošević, Fabijan, Tully, John C, Hammes-Schiffer, Sharon, Li, Xiaosong

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Physical chemistry Did life grind to a start? by McBride, J. Michael, Tully, John C

“…Many solids can adopt two mirror-image crystal forms, and often grow as mixtures of both. A curious mechanism of crystal growth might explain why some mixtures…”
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NO Vibrational Energy Transfer on a Metal Surface: Still a Challenge to First-Principles Theory by Krüger, Bastian C, Bartels, Nils, Bartels, Christof, Kandratsenka, Alexander, Tully, John C, Wodtke, Alec M, Schäfer, Tim

“…During a collision of highly vibrationally excited NO with a Au(111) surface, the molecule can lose a large fraction of its vibrational energy into electronic…”
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Nonequilibrium Fermi golden rule for electronic transitions through conical intersections by Izmaylov, Artur F, Mendive-Tapia, David, Bearpark, Michael J, Robb, Michael A, Tully, John C, Frisch, Michael J

“…We consider photoinduced electronic transitions through conical intersections in large molecules. Starting from the linear vibronic model Hamiltonian and…”
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Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics by Alexandrova, Anastassia N, Tully, John C, Granucci, Giovanni

“…Forming upon absorption of a UV photon, excited states of DNA are subject to nonadiabatic evolution, via either internal conversion (IC) back to the ground…”
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Erratum: Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces [Phys. Rev. Lett. 116, 217601 (2016)] by Askerka, Mikhail, Maurer, Reinhard J, Batista, Victor S, Tully, John C

“…This corrects the article DOI: 10.1103/PhysRevLett.116.217601…”
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Multiquantum Vibrational Excitation of NO Scattered from Au(111): Quantitative Comparison of Benchmark Data to Ab Initio Theories of Nonadiabatic Molecule-Surface Interactions by Cooper, Russell, Bartels, Christof, Kandratsenka, Alexander, Rahinov, Igor, Shenvi, Neil, Golibrzuch, Kai, Li, Zhisheng, Auerbach, Daniel J., Tully, John C., Wodtke, Alec M.

“…Surface phenomena: Measurements of absolute probabilities are reported for the vibrational excitation of NO(v=0→1,2) molecules scattered from a Au(111)…”
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Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces by Li, Xiaosong, Tully, John C.

“…A time-resolved density functional theory is presented to compute the lifetime of an excited state of a hydrogen atom adsorbed on a lithium atom cluster. The…”
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