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Lagrangian Descriptors of Thermalized Transition States on Time-Varying Energy Surfaces.
Thermalized chemical reactions driven under dynamical load are characteristic of activated dynamics for arbitrary nonautonomous systems. Recent generalizations of transition state theory to obtainExpand
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Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities
“Good” (i.e. conserved) action variables exist in the vicinity of a saddle point (i.e. transition state) of a potential energy surface in complete analogy to those related to a minimum on theExpand
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Mechanism for radical cation transport in duplex DNA oligonucleotides.
We investigated the photoinduced one-electron oxidation of a series of DNA oligomers having a covalently linked anthraquinone group (AQ) and containing [(A)(n)GG](m) or [(T)(n)GG](m) segments. TheseExpand
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Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field
Abstract In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities.Expand
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Chemical dynamics between wells across a time-dependent barrier: Self-similarity in the Lagrangian descriptor and reactive basins.
TLDR
In chemical or physical reaction dynamics, it is essential to distinguish precisely between reactants and products for all times. Expand
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Chemical reaction dynamics with stochastic potentials below the high-friction limit
Thermally activated escape over a fluctuating barrier is studied by numerical simulations of the Langevin equation. A class of merged harmonic oscillator potentials are used to model barrierExpand
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Semiclassical transition state theory. A new perspective
Abstract The semiclassical transition state theory (SCTST) introduced by Miller, Hernandez, Handy, Jayatilaka and Willetts requires the inversion of an (effectively integrable ) Hamiltonian withExpand
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Adaptive Steered Molecular Dynamics of the Long-Distance Unfolding of Neuropeptide Y.
Neuropeptide Y (NPY) has been found to adopt two stable conformations in vivo: (1) a monomeric form called the PP-fold in which a polyproline tail is folded onto an α-helix via a β-turn and (2) aExpand
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Quantum time correlation functions and classical coherence
Abstract Quantum time correlation functions for electronically adiabatic and nonadiabatic processes have recently been evaluated directly using the semiclassical initial value representation [J. CaoExpand
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Dynamical simulation of dipolar Janus colloids: equilibrium structure and thermodynamics.
The static microstructures and thermodynamics of a colloidal dispersion of dipolar Janus (DJ) particles-that is, dipolar spheres in which each hemisphere is specified by a different chargeExpand
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