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A ring polymer molecular dynamics study of the Cl + O3 reaction
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Quantum mechanical rate constants for bimolecular reactions
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Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C( 1 D) + H 2 Reaction
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Communication: Rate coefficients of the H + CH 4 → H 2 + CH 3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface
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Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH 4 Reaction Rate †
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Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 1 2 A′ potential energy surface
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Bimolecular reaction rates from ring polymer molecular dynamics
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Rate Coefficient for the 4 Heμ + CH 4 Reaction at 500 K: Comparison between Theory and Experiment
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Perspective: Nonadiabatic dynamics theory
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Analysis of the statistical error in umbrella sampling simulations by umbrella integration
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Potential energy surface for a seven-atom reaction. Thermal rate constants and kinetic isotope effects for CH4+OH
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Theory of Coupled Electron and Proton Transfer Reactions
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Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
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Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics
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Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”
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An efficient ring polymer contraction scheme for imaginary time path integral simulations
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Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH 4 → HCl + CH 3 from Ring Polymer Molecular Dynamics
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Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
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Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
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The reactions CHnD4−n+OH→P and CH4+OD→CH3+HOD as a test of current direct dynamics multicoefficient methods to determine variational transition state rate constants. II
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Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
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On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation
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Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
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A kinetic study of hydroxyl radical reactions with methane and perdeuterated methane
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Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
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Rate Coefficients of the HCl + OH → Cl + H 2 O Reaction from Ring Polymer Molecular Dynamics
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Quantum dynamics of complex-forming bimolecular reactions
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Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH n D 4−n + OH→P (n=0, 4) reactions
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A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction
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Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH 4 → CH 3 + H 2 O
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Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH 4 at 223–2400 K
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Dynamics and dissipation in enzyme catalysis
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Properties of Quantum Transition State Theory and Its Corrections
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Theoretical Kinetics Study of the F( 2 P) + NH 3 Hydrogen Abstraction Reaction
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Derivation of a true ( t → 0 + ) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
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Derivation of a true ( t → 0 + ) quantum transition-state theory. II. Recovery of the exact quantum rate in the absence of recrossing
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On the uniqueness of t → 0 + quantum transition-state theory
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Recrossing and Tunneling in the Kinetics Study of the OH + CH 4 → H 2 O + CH 3 Reaction
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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
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Rigorous formulation of quantum transition state theory and its dynamical corrections
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Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane
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Theoretical Kinetics Study of the O( 3 P) + CH 4 /CD 4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling
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Rate coefficients and kinetic isotope effects of the X + CH 4 → CH 3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
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A refined ring polymer molecular dynamics theory of chemical reaction rates
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Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H 2 → MuH + H
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First-Principles Theory for the H + CH4 -> H2 + CH3 Reaction
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Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))
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Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH 4 → H 2 + CH 3
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Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods
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Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H
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Quantum Dynamics Study of the F + CH 4 → HF + CH 3 Reaction on an Ab Initio Potential Energy Surface
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Quantum instanton approximation for thermal rate constants of chemical reactions
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Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O( 3 P) + CH 4 → OH + CH 3 Reaction: Contributions of Quantum Effects
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Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics
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Quantum instanton calculation of rate constant for CH 4 + OH → CH 3 + H 2 O reaction: Torsional anharmonicity and kinetic isotope effect
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Simulating Excited State Dynamics in Systems with Multiple Avoided Crossings Using Mapping Variable Ring Polymer Molecular Dynamics
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From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H 2 O ↔ HX + OH [X = F, Cl, and O( 3 P)] Reactions
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Accurate quantum dynamics of a combustion reaction: Thermal rate constants of O(3P)+CH4(X 1A1)→OH(X 2Π)+CH3(X 2A2″)
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An alternative derivation of ring-polymer molecular dynamics transition-state theory
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A refined ring polymer contraction scheme for systems with electrostatic interactions
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