A ring polymer molecular dynamics study of the Cl + O3 reaction
|
journal
|
January 2014 |
Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans -N 2 H 2
|
journal
|
May 1997 |
Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C( 1 D) + H 2 Reaction
|
journal
|
October 2015 |
A VTST Study of the H + O 3 and O + HO 2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO 3
|
journal
|
April 2002 |
The Thermodynamics of the Elusive HO3 Radical
|
journal
|
June 2010 |
Riddles of the structure and vibrational dynamics of HO 3 resolved near the ab initio limit
|
journal
|
September 2019 |
Critical Survey of Data on the Spectroscopy and Kinetics of Ozone in the Mesosphere and Thermosphere
- Steinfeld, Jeffrey I.; Adler‐Golden, Steven M.; Gallagher, Jean W.
-
Journal of Physical and Chemical Reference Data, Vol. 16, Issue 4
https://doi.org/10.1063/1.555796
|
journal
|
October 1987 |
Bimolecular reaction rates from ring polymer molecular dynamics
|
journal
|
May 2009 |
Rate Coefficient for the 4 Heμ + CH 4 Reaction at 500 K: Comparison between Theory and Experiment
|
journal
|
November 2015 |
Dynamics Study of the O + HO 2 Reaction Using Two DMBE Potential Energy Surfaces: The Role of Vibrational Excitation †
|
journal
|
October 2004 |
Low temperature kinetics: the association of OH radicals with O2
|
journal
|
January 2010 |
Dynamics of H + HeH + ( v = 0, j = 0) → H 2 + + He: Insight on the Possible Complex-Forming Behavior of the Reaction
|
journal
|
November 2019 |
Yields of HO 2 in the reaction of hydrogen atoms with ozone
|
journal
|
March 1980 |
Direct dynamics calculation of the kinetic isotope effect for an organic hydrogen-transfer reaction, including corner-cutting tunneling in 21 dimensions
|
journal
|
August 1993 |
Advances and New Challenges to Bimolecular Reaction Dynamics Theory
|
journal
|
September 2020 |
Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
|
journal
|
April 2013 |
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration”
|
journal
|
October 2005 |
An efficient ring polymer contraction scheme for imaginary time path integral simulations
|
journal
|
July 2008 |
Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH 4 → HCl + CH 3 from Ring Polymer Molecular Dynamics
|
journal
|
March 2014 |
Quasiclassical Trajectory Study of the Environmental Reaction O + HO 2 → OH + O 2
|
journal
|
August 1998 |
A practical implementation of semi-classical transition state theory for polyatomics
|
journal
|
October 2010 |
VTST and RPMD kinetics study of the nine-body X + C 2 H 6 (X ≡ H, Cl, F) reactions based on analytical potential energy surfaces
|
journal
|
January 2020 |
Statistical mechanics of isomerization dynamics in liquids and the transition state approximation
|
journal
|
January 1978 |
Mass Spectrometric Studies of Atomic Reactions. III. Reactions of Hydrogen Atoms with Nitrogen Dioxide and with Ozone
|
journal
|
September 1962 |
Vectorization of the general Monte Carlo classical trajectory program VENUS
|
journal
|
October 1991 |
Is HO3 minimum cis or trans? An analytic full-dimensional ab initio isomerization path
|
journal
|
January 2011 |
Atomic hydrogen in the mesopause region derived from SABER: Algorithm theoretical basis, measurement uncertainty, and results
|
journal
|
March 2014 |
Dynamics of H(D)+O3 reactions on a double many-body expansion potential-energy surface for ground state HO3
|
journal
|
January 1997 |
Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
|
journal
|
December 2009 |
Double many-body expansion potential energy surface for ground-state HO3
|
journal
|
June 1997 |
Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
|
journal
|
August 2004 |
Dissociation Energy of the HOOO Radical
|
journal
|
October 2009 |
Rate Coefficients of the HCl + OH → Cl + H 2 O Reaction from Ring Polymer Molecular Dynamics
|
journal
|
May 2016 |
Kinetics and dynamics study of the OH + C 2 H 6 → H 2 O + C 2 H 5 reaction based on an analytical global potential energy surface
|
journal
|
January 2020 |
RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics
|
journal
|
March 2013 |
The Rotational Spectrum and Structure of the HOOO Radical
|
journal
|
June 2005 |
Ab initio study of the elusive HO3(X2A″) radical and the reaction
|
journal
|
December 2013 |
The definition of reaction coordinates for reaction‐path dynamics
|
journal
|
June 1991 |
Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H 2 → HX + H (X = N, O)
|
journal
|
January 2014 |
Reaction‐path potential and vibrational frequencies in terms of curvilinear internal coordinates
|
journal
|
February 1995 |
Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement I CODATA Task Group on Chemical Kinetics
|
journal
|
April 1982 |
Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment
|
journal
|
July 2017 |
Chemical reaction rates from ring polymer molecular dynamics
|
journal
|
February 2005 |
Ab initio theoretical calculation and potential energy surface for ground-state HO3
|
journal
|
February 2001 |
Force-field calculation and geometry of the HOOO radical
|
journal
|
September 2013 |
Formation of Vibrationally Excited OH by the Reaction H + O_3
|
journal
|
January 1971 |
Ring-polymer molecular dynamics studies on the rate coefficient of the abstraction channel of hydrogen plus ethane, propane, and dimethyl ether
|
journal
|
January 2017 |
New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O( 3 P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results
|
journal
|
August 2019 |
Initial distribution of vibration of the OH radicals produced in the H + O3 → OH(X2Π1/2,3/2) + O2 reaction. Chemiluminescence by a crossed beam technique
|
journal
|
July 1985 |
Weakly Bound Molecules in the Atmosphere: A Case Study of HOOO
|
journal
|
March 2009 |
Infrared chemiluminescence studies using a SISAM spectrometer. Reactions producing vibrationally excited OH
|
journal
|
January 1987 |
Relative Energies and Geometries of the cis - and trans -HO 3 Radicals from the Parametric 2-Electron Density Matrix Method
|
journal
|
February 2013 |
What are the Implications of Nonequilibrium in the O+OH and O+HO2 Reactions?
|
journal
|
March 2005 |
Derivation of a true ( t → 0 + ) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
|
journal
|
February 2013 |
On the Dissociation of Ground State trans -HOOO Radical: A Theoretical Study
|
journal
|
August 2010 |
Recrossing and Tunneling in the Kinetics Study of the OH + CH 4 → H 2 O + CH 3 Reaction
|
journal
|
April 2015 |
Analysis of the HOOO torsional potential
|
journal
|
January 2011 |
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
|
journal
|
April 1981 |
Rigorous formulation of quantum transition state theory and its dynamical corrections
|
journal
|
December 1989 |
Atomic resonance fluorescence for rate constants of rapid bimolecular reactions. Part 5—Hydrogen atom reactions; H + NO 2 and H + O 3
|
journal
|
January 1977 |
Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications
|
journal
|
September 2016 |
Quantum Dynamical Rate Constant for the H + O 3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface
|
journal
|
November 1997 |
Ring-polymer molecular dynamics studies of thermal rate coefficients for reaction F + H 2 O → HF + OH
|
journal
|
June 2019 |
Absolute rate constant and temperature dependence of the reaction between hydrogen (2S) atoms and ozone
|
journal
|
March 1979 |
Ring-polymer molecular dynamical benchmarks for X + H2 insertion reactions
|
journal
|
September 2019 |
On the stability of the elusive HO3 radical
|
journal
|
January 2011 |
Absolute concentrations of highly vibrationally excited OH(υ = 9 + 8) in the mesopause region derived from the TIMED/SABER instrument
|
journal
|
February 2013 |
A three-dimensional quantum mechanical study of the O+HO2 atmospheric reaction: infinite-order sudden approximation and novel adiabatic approaches vs. quasiclassical trajectories
|
journal
|
October 1998 |
Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations
|
journal
|
October 1983 |
Rate coefficients of the H + H 2 O 2 → H 2 + HO 2 reaction on an accurate fundamental invariant-neural network potential energy surface
|
journal
|
November 2018 |
Theoretical Investigations of Rate Coefficients of H + H 2 O 2 → OH + H 2 O on a Full-Dimensional Potential Energy Surface
|
journal
|
April 2019 |
Rate coefficients and kinetic isotope effects of the X + CH 4 → CH 3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics
|
journal
|
March 2013 |
OH Emission Bands in the Spectrum of the Night Sky.
|
journal
|
March 1950 |
Molecular dynamics simulations at constant pressure and/or temperature
|
journal
|
February 1980 |
A refined ring polymer molecular dynamics theory of chemical reaction rates
|
journal
|
July 2005 |
Quantum Roaming in the Complex-Forming Mechanism of the Reactions of OH with Formaldehyde and Methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach
|
journal
|
March 2019 |
Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H 2 → MuH + H
|
journal
|
January 2012 |
Ring Polymer Molecular Dynamics in Gas–Surface Reactions: Inclusion of Quantum Effects Made Simple
|
journal
|
November 2019 |
An experimental and theoretical investigation of the C( 1 D) + D 2 reaction
|
journal
|
January 2017 |
Time-resolved emission studies of vibrationally excited hydroxyl radicals: OH(X 2 π, v″=9)
|
journal
|
January 1982 |
Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))
|
journal
|
December 2014 |
The production of O( 3 P ) and ground state OH in the reaction of hydrogen atoms with ozone
|
journal
|
April 1981 |
Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH 4 → H 2 + CH 3
|
journal
|
January 2011 |
Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H
|
journal
|
November 2014 |
Quantum Dynamical Rate Constant for the H + O 3 Reaction Using a Six-Dimensional Double Many-Body Expansion Potential Energy Surface Revisited
|
journal
|
November 1998 |
Absolute rate of the reaction of hydrogen atoms with ozone from 219–360 K
|
journal
|
January 1978 |
Ab Initio Treatment of Bond-Breaking Reactions: Accurate Course of HO 3 Dissociation and Revisit to Isomerization
|
journal
|
January 2012 |
Thermal Rate Coefficients for the Astrochemical Process C + CH + → C 2 + + H by Ring Polymer Molecular Dynamics
|
journal
|
December 2016 |
A Theoretical Study of the Potential Energy Surface and Rate Constant for an O( 3 P) + HO 2 Reaction
|
journal
|
April 2000 |
Theoretical Investigations of Rate Coefficients for H + O 3 and HO 2 + O Reactions on a Full-Dimensional Potential Energy Surface
|
journal
|
July 2020 |
Laser Measurements of the H Atom + Ozone Rate Constant at Mesospheric Temperatures
|
journal
|
May 2016 |
Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O( 3 P) + CH 4 → OH + CH 3 Reaction: Contributions of Quantum Effects
|
journal
|
December 2012 |
A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H 2 + H 3 + → H 3 + + H 2 Reaction
|
journal
|
April 2018 |
Observation of ν1+νn combination bands of the HOOO and DOOO radicals using infrared action spectroscopy
|
journal
|
June 2008 |
Quantum simulation of hydrogen in metals
|
journal
|
February 1987 |
Ring-polymer molecular dynamics study on rate coefficient of the barrierless OH + CO system at low temperature
|
journal
|
January 2019 |
Generalized transition state theory. Bond energy-bond order method for canonical variational calculations with application to hydrogen atom transfer reactions
|
journal
|
August 1979 |