Theoretical Studies of Polyatomic Bimolecular Reaction Dynamics
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October 1995 |
A ring polymer molecular dynamics study of the Cl + O3 reaction
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January 2014 |
Properties of Quantum Transition State Theory and Its Corrections
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January 1996 |
Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)]
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July 2010 |
Theoretical Kinetics Study of the F( 2 P) + NH 3 Hydrogen Abstraction Reaction
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January 2014 |
Bimolecular reaction rates from ring polymer molecular dynamics
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May 2009 |
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
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April 1981 |
Rigorous formulation of quantum transition state theory and its dynamical corrections
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December 1989 |
Analysis of the statistical error in umbrella sampling simulations by umbrella integration
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June 2006 |
Quasi-classical trajectory calculations on a fast analytic potential energy surface for the C(1D)+H2 reaction
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June 2003 |
A globally smooth ab initio potential surface of the 1 A′ state for the reaction S(1D)+H2
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March 2002 |
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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April 2014 |
Semiclassical limit of quantum mechanical transition state theory for nonseparable systems
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March 1975 |
Thermal and vibrational‐state selected rates of the CH 4 +Cl↔HCl+CH 3 reaction
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December 1995 |
Reactions of C() with H2, HD and D2: kinetic isotope effect and the CD/CH branching ratio
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October 1998 |
Rate coefficients for S( 1 D ) removal at 300 K
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January 1985 |
Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS
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October 2003 |
A rigorous test of the statistical model for atom–diatom insertion reactions
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December 2003 |
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”
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October 2005 |
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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March 2013 |
Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept
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June 2011 |
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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March 2014 |
A refined ring polymer molecular dynamics theory of chemical reaction rates
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July 2005 |
Coupled-channel statistical theory of the ()+ and ()+ insertion reactions
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August 2001 |
An Efficient Procedure for Evaluating the Number of Available States within a Variably Defined Reaction Coordinate Framework
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November 1994 |
Quantum statistical and wave packet studies of insertion reactions of S(D1) with H2, HD, and D2
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February 2005 |
Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
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December 2009 |
Kinetics and Dynamics of the Reaction at Very Low Temperatures and Collision Energies
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November 2010 |
Case Study of a Prototypical Elementary Insertion Reaction: C( 1 D ) + H 2 → CH + H
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November 2004 |
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
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August 2004 |
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH 4 → H 2 + CH 3
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January 2011 |
Quantum dynamics of complex-forming bimolecular reactions
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January 2012 |
Modeling the Kinetics of Bimolecular Reactions
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November 2006 |
A new formulation of quantum transition state theory for adiabatic rate constants
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October 1994 |
Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H
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November 2014 |
Flexible transition state theory for a variable reaction coordinate: Derivation of canonical and microcanonical forms with angular momentum conservation
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July 2002 |
RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
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March 2013 |
Quantum instanton approximation for thermal rate constants of chemical reactions
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July 2003 |
Quantum-classical crossover of the transition rate in the damped double well
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August 1987 |
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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December 2012 |
A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction
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January 2013 |
A wave packet based statistical approach to complex-forming reactions
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June 2004 |
Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H 2 → HX + H (X = N, O)
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January 2014 |
Multi-structural variational transition state theory. Kinetics of the 1,4-hydrogen shift isomerization of the pentyl radical with torsional anharmonicity
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January 2011 |
Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?
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November 2014 |
Analytical potential energy surface for the CH 4 +Cl→CH 3 +ClH reaction: Application of the variational transition state theory and analysis of the kinetic isotope effects
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September 1996 |
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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June 2013 |
Chemical reaction rates from ring polymer molecular dynamics
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February 2005 |
A novel non-active model to account for the leak of zero-point energy in trajectory calculations. Application to H + O2 reaction near threshold
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July 1994 |