J
John C. Tully
Researcher at Yale University
Publications - 201
Citations - 20862
John C. Tully is an academic researcher from Yale University. The author has contributed to research in topics: Excited state & Scattering. The author has an hindex of 73, co-authored 200 publications receiving 19496 citations. Previous affiliations of John C. Tully include Alcatel-Lucent & Bell Labs.
Papers
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Journal ArticleDOI
Effects of surface crossing in chemical reactions - The H3 system
Richard K. Preston,John C. Tully +1 more
TL;DR: Triatomic hydrogen positive ion surface crossing effects in chemical reactions based on potential energy surfaces calculation using diatomics-in-molecules approach were investigated in this paper, where the potential energy surface calculation was carried out using a graph-based approach.
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Dynamics of gas–surface interactions: 3D generalized Langevin model applied to fcc and bcc surfaces
TL;DR: In this article, a three dimensional generalized Langevin formalism is presented and applied to Ar and Xe interactions with Pt (111), and approximate parameters for the random force and friction terms are proposed which permit realistic description of the motion and response of the surface atoms, including proper correlations among neighboring atoms.
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Ab initio Ehrenfest dynamics.
TL;DR: The amount of nonadiabaticity, suggested by the amplitude of the coherent progression of the excited and ground electronic states, is observed to be directly related to the strength of the electron-nuclear coupling and is seen to have a significant effect on the dynamics compared with the adiabatic approximation.
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Mixed quantum-classical equilibrium.
TL;DR: An analysis of the equilibrium limits of the two most widely used approaches for simulating the dynamics of molecular systems that combine both quantum and classical degrees of freedom and shows that the self-consistent-field (Ehrenfest) method deviates substantially from Boltzmann.
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Molecular dynamics with electronic frictions
Martin Head-Gordon,John C. Tully +1 more
TL;DR: In this article, a generalization of classical adiabatic molecular dynamics, termed molecular dynamics with electronic frictions, is described for nuclear motion on a continuum of potential energy surfaces, such as for adsorbate dynamics at a metal surface.