Dynamics of Bimolecular Reactions of Vibrationally Highly Excited Molecules: Quasiclassical Trajectory Studies
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August 2005 |
Energy Disposal and Thermal Rate Constants for the OH + HBr and OH + DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface
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October 2014 |
Quantum approaches to polyatomic reaction dynamics
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March 2013 |
Space‐fixed vs body‐fixed axes in atom‐diatomic molecule scattering. Sudden approximations
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January 1974 |
Communication: Some critical features of the potential energy surface for the Cl + H 2 O → HCl + OH forward and reverse reactions
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July 2013 |
A quasiclassical trajectory study of bond specific chemistry in the reaction H+HOD→H2+OD, HD+OH
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June 1992 |
Interpolated ab initio quantum scattering for the reaction of OH with HCl
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journal
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November 2000 |
A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H 2 → H 2 O + H
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August 2013 |
Quantum mechanical rate constants for bimolecular reactions
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November 1983 |
Controlling bimolecular reactions: Mode and bond selected reaction of water with translationally excited chlorine atoms
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January 1992 |
An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom
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December 2000 |
Neural Networks in Chemical Reaction Dynamics
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January 2012 |
Full-Dimensional Wave Packet Studies of Collisional Vibrational Relaxation of Both p - and o -H 2
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June 2003 |
Product representation of potential energy surfaces
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May 1996 |
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
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March 2006 |
Mode selective chemistry in the reactions of OH with HBr and HCl
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September 1994 |
Tracking the energy flow along the reaction path
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July 2008 |
Potential Energy Surfaces Fitted by Artificial Neural Networks
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March 2010 |
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions
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July 2014 |
Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H 2 O → OH + H 2
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August 2011 |
Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants
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September 1974 |
Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces
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journal
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October 2014 |
Quantum wave packet study of reactive and inelastic scattering between C(1D) and H2
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journal
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December 2003 |
Quasi-classical trajectory study of the H + CO 2 → HO + CO reaction on a new ab initio based potential energy surface
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July 2012 |
Dynamically weighted multiconfiguration self-consistent field: Multistate calculations for F+H2O→HF+OH reaction paths
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journal
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April 2004 |
Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations
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journal
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January 2012 |
Vibrational and rotational effects in the Cl+HOD↔HCl+OD reaction
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March 1994 |
Representing molecule-surface interactions with symmetry-adapted neural networks
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July 2007 |
Potential surfaces and dynamics of the O(P3)+H2O(XA111)→OH(XΠ2)+OH(XΠ2) reaction
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May 2005 |
Direct Dynamics Simulations
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July 2003 |
Vibrational self-consistent field method for many-mode systems: A new approach and application to the vibrations of CO adsorbed on Cu(100)
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December 1997 |
Probing the new bond in the vibrationally controlled bimolecular reaction of O with HOD(4νOH)
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November 2000 |
Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction
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July 1994 |
Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
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July 2011 |
Mode specificity in the H+HOD reaction Full-dimensional quantum study
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January 1997 |
Bond‐selected bimolecular chemistry: H+HOD(4ν OH )→OD+H 2
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May 1990 |
Reactive Scattering Cross Sections III: Quasiclassical and Semiclassical Methods
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book
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An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions
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January 2011 |
Nonadiabatic reactive scattering in atom+triatom systems: Nascent rovibronic distributions in F+H[sub 2]O→HF+OH
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January 2009 |
Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces
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September 2008 |
Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H 2 O (X = H, F, O( 3 P), and Cl) Reactions
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September 2013 |
Ab initio computed diabatic potential energy surfaces of OH–HCl
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June 2005 |
Insights into the bond-selective reaction of Cl + HOD(n OH ) → HCl + OD
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January 2015 |
Photodetachment of F−(H2O)n (n=1–4): Observation of charge-transfer states [F−(H2O)n+] and the transition state of F+H2O hydrogen abstraction reaction
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August 2001 |
Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer
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October 2010 |
Ab initio analysis of the transition states on the lowest triplet H2O2 potential surface
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June 1999 |
Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
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January 2011 |
O-atom exchange in O(3P)+H2O(1A1) collisions
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January 2012 |
Ab initio direct molecular dynamics study of the fragmentation of F(H2O) complex generated by photodetachment of F−(H2O) anion complex
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September 2002 |
Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions
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January 2014 |
Mode selectivity in reactions of H with HOD(100), HOD(001), and HOD(002)
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May 1992 |
Quasiclassical trajectory calculations for the OH( X 2 Π) and OD( X 2 Π)+HBr reactions: Energy partitioning and rate constants
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December 1996 |
Probing the transition state via photoelectron and photodetachment spectroscopy of H3O-
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August 2002 |
Reaction and electronic excitation in crossed-beams collisions of low-energy O P ) atoms with O and
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November 1990 |
Classical dynamics of state-resolved hyperthermal O( 3 P) + H 2 O( 1 A 1 ) collisions
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February 2013 |
First-Principles Theory for the H + H2O, D2O Reactions
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journal
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November 2000 |
Ab Initio Wavenumber Accurate Spectroscopy: 1 CH 2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces †
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April 2009 |
State-To-State Integral Cross Section for the Abstraction Reaction
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December 2002 |
Bond-Selected Chemistry: Vibrational State Control of Photodissociation and Bimolecular Reaction
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January 1996 |
Communication: An accurate global potential energy surface for the ground electronic state of ozone
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November 2013 |
Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO 2 reaction
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January 2012 |
Concepts in reaction dynamics
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May 1972 |
A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks
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April 2013 |
Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting
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July 2009 |
Thermal flux based analysis of state-to-state reaction probabilities
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May 2012 |
Mode- and Bond-Selective Reactions of Chlorine Atoms with Highly Vibrationally Excited H2O and HOD
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September 1995 |
Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH 4 /CHD 3 (X=H, F, O( 3 P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model
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May 2014 |
An ab initio based full-dimensional global potential energy surface for FH 2 O(X 2 A ′ ) and dynamics for the F + H 2 O → HF + HO reaction
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September 2012 |
Theoretical study of the reaction rates of OH+OH ⇔ H2O+O
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A quasiclassical trajectory study of reagent vibrational excitation effects in the OH+H 2 →H 2 O+H reaction
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Chemical reaction dynamics with molecular beams
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Development of Accurate Quantum Dynamical Methods for Tetraatomic Reactions
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Intramolecular energy flow and nonadiabaticity in vibrationally mediated chemistry: Wave packet studies of Cl+H2O
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January 2002 |
Final state-resolved mode specificity in HX + OH → X + H 2 O (X = F and Cl) reactions: A quasi-classical trajectory study
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February 2015 |
Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model
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June 2013 |
Quantum mechanical calculation of the OH+HCl→H2O+Cl reaction rate: Full-dimensional accurate, centrifugal sudden, and J -shifting results
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May 2003 |
Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations
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March 2015 |
Quasiclassical trajectory studies using 3D spline interpolation of a b i n i t i o surfaces
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July 1975 |
Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics
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December 2013 |
van der Waals Interactions in the Cl + HD Reaction
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Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
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February 2010 |
Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles
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April 2015 |
Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach
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August 2006 |
The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple
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October 2014 |
Direct ab Initio Dynamics Calculations of the Reaction Rates for the Hydrogen Abstraction OH + HBr → H 2 O + Br
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July 2001 |
Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization
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Spectroscopy of the transition state: Elementary reactions of the hydroxyl radical studied by photoelectron spectroscopy of O − (H 2 O) and H 3 O − 2
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April 1995 |
Communication: An accurate global potential energy surface for the OH + CO → H + CO 2 reaction using neural networks
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June 2013 |
Coupled-cluster theory in quantum chemistry
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A LAGROBO strategy to fit potential energy surfaces: the OH+HCl reaction
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July 2002 |
A new ab initio potential-energy surface of HO2(X2A″) and quantum studies of HO2 vibrational spectrum and rate constants for the H+O2↔O+OH reactions
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June 2005 |
A LAGROBO Multiproperty Fit to Four-Atom Potential Energy Surfaces: The OH + HCl Case Study †
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September 2003 |
Quantum mechanical close coupling approach to molecular collisions. j z ‐conserving coupled states approximation
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Rate constants for chemical reactions of radicals at low temperatures
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January 1993 |
Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions
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February 2008 |
Ab Initio Thermal Rate Calculations of HO + HO = O( 3 P) + H 2 O Reaction and Isotopologues
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journal
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February 2013 |
State-to-state reaction probabilities within the quantum transition state framework
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journal
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February 2012 |
Isotopic effects in the product vibrational distribution of the OH(OD)+HCl reaction
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journal
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March 2003 |
Representation of Intermolecular Potential Functions by Neural Networks
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journal
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June 1998 |
Crossed jet reactive scattering dynamics of F+H2O→HF(v,J)+OH:HF(v,J) product quantum state distributions under single-collision conditions
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journal
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November 2008 |
Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering
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January 1998 |
Excitation functions of elementary chemical reactions: A direct link from crossed-beam dynamics to thermal kinetics ?
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journal
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April 2001 |
Accurate Determination of Barrier Height and Kinetics for the F + H 2 O → HF + OH Reaction
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August 2013 |
The fitting of potential energy surfaces using neural networks: Application to the study of vibrational levels of H3+
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November 1998 |
High Dimensional Model Representations
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August 2001 |
Mode specificity in the HF + OH → F + H2O reaction
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October 2014 |
Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics
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journal
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August 2014 |
Modulations of Transition-State Control of State-to-State Dynamics in the F + H 2 O → HF + OH Reaction
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journal
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February 2015 |
Direct Dynamics Trajectory Study of Vibrational Effects: Can Polanyi Rules Be Generalized to a Polyatomic System?
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July 2004 |
Quantum Dynamics of the HO + CO → H + CO 2 Reaction on an Accurate Potential Energy Surface
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journal
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August 2012 |
The entrance complex, transition state, and exit complex for the F + H2O → HF + OH reaction. Definitive predictions. Comparison with popular density functional methods
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journal
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January 2012 |
Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model
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journal
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March 2014 |
A simple recursion polynomial expansion of the Green’s function with absorbing boundary conditions. Application to the reactive scattering
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journal
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August 1995 |
Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface
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journal
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July 2013 |
Comparison of reagent stretch vs bend excitation in the hydrogen atom + water-d2 reaction: an example of mode-selective chemistry
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March 1993 |
Effect of reagent vibration on the hydrogen atom + water-d reaction: an example of bond-specific chemistry
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March 1993 |
Infrared chemiluminescence and energy partitioning from reactions of fluorine atoms with hydrides of carbon, silicon, oxygen, sulfur, nitrogen, and phosphorus
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March 1973 |
Six-dimensional quantum dynamics for dissociative chemisorption of H 2 and D 2 on Ag(111) on a permutation invariant potential energy surface
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January 2014 |
Controlling bimolecular reactions: Mode and bond selected reaction of water with hydrogen atoms
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April 1991 |
Loss of Memory in H + CH 4 → H 2 + CH 3 State-to-State Reactive Scattering
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Crossed molecular beam reactive scattering: from simple triatomic to multichannel polyatomic reactions
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January 2006 |
Transition state dynamics of the OH+OH→O+H2O reaction studied by dissociative photodetachment of H2O2−
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October 2001 |
Direct evidence for nonadiabatic dynamics in atom+polyatom reactions: Crossed-jet laser studies of F+D2O→DF+OD
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Permutationally invariant potential energy surfaces in high dimensionality
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A reactant‐product decoupling method for state‐to‐state reactive scattering
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Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface
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Quantum wavepacket method for state-to-state reactive cross sections
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Infrared chemiluminescence and laser-induced fluorescence studies of energy disposal by reactions of fluorine and chlorine atoms with hydrogen sulfide, deuterium sulfide, hydrogen selenide, water, water-d2, and methanol
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Computational Invariant Theory
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CH Stretching Excitation Steers the F Atom to the CD Bond in the F + CHD 3 Reaction
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Reduced dimensionality theory of quantum reactive scattering
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Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
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A new potential surface and quasiclassical trajectory study of H+H2O→OH+H2
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August 2000 |
Quantum calculations of mode specificity in reactions of H with HOD and H 2 O
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April 1993 |
C ONSTRUCTING M ULTIDIMENSIONAL M OLECULAR P OTENTIAL E NERGY S URFACES FROM A B I NITIO D ATA
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The relative reactivity of CH3D molecules with excited symmetric and antisymmetric stretching vibrations
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November 2003 |
Vibrational State Control of Bimolecular Reactions: Discovering and Directing the Chemistry
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October 1999 |
Molecular potential-energy surfaces for chemical reaction dynamics
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December 2002 |
Explicitly Correlated R12/F12 Methods for Electronic Structure
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December 2011 |
Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets
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June 2014 |
Communication: Covalent nature of X⋯H 2 O (X = F, Cl, and Br) interactions
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April 2013 |
Vibrationally Promoted Dissociation of Water on Ni(111)
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May 2014 |
State-to-state quantum reactive scattering for four-atom chemical reactions: Differential cross section for the H+H2O→H2+OH abstraction reaction
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October 2006 |
Evolution of quantum system in order domain of Chebyshev operator
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Quantum dynamics of complex-forming bimolecular reactions
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January 2012 |
Mode selectivity in methane dissociative chemisorption on Ni(111)
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Reactant–product decoupling approach to state-resolved reactive scattering Time-independent wavepacket formulation
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Quasi‐classical Trajectory Study of F+H 2 O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution
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December 2013 |
State-to-State Dynamics of Elementary Bimolecular Reactions
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A quasi-classical trajectory study of product vibrational distributions in the OH + H2 → H2O + H reaction
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Symmetry‐invariant reaction‐path potentials
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Perspective: Vibrational-induced steric effects in bimolecular reactions
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Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH
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May 2015 |
Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model
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November 2014 |
Negative collision energy dependence of Br formation in the OH + HBr reaction
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Classical dynamics of chemical reactions in a quantum spirit
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June 2013 |
Bond-selected reaction of HOD with H atoms
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April 1992 |
Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction
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March 2001 |
Comparison of the T1 and D1 diagnostics for electronic structure theory: a new definition for the open-shell D1 diagnostic
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April 2003 |
Kinetic and dynamic studies of the Cl( 2 P u ) + H 2 O(X̃ 1 A 1 ) → HCl(X̃ 1 Σ + ) + OH(X̃ 2 Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH 2 O
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journal
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August 2013 |
A quasiclassical trajectory study of mode specific reaction dynamics in the Cl + HOD and H + HOD reactions
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Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling
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Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H 2 → BeH 2 + H on an ab Initio Potential-Energy Surface Obtained Using Neural Network Methods with Both Potential and Gradient Accuracy Determination
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Quasiclassical Trajectory Studies of State-Resolved Bimolecular Reactions: Vibrational Distributions in Triatomic Products
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Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH 2 O and dynamics for the F + H 2 O → HF + OH reaction
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C ROSSED -B EAM S TUDIES OF N EUTRAL R EACTIONS : State-Specific Differential Cross Sections
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Nine-dimensional quantum dynamics study of the H 2 + NH 2 → H + NH 3 reaction: a rigorous test of the sudden vector projection model
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Quantum studies of H2O+Cl→HO+HCl and H2O+Br→HO+HBr reactions. A comparison of two reduced dimensionality approaches
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Energy disposal in the vibrational-state- and bond-selected reaction of water with hydrogen atoms
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Modified Feed-Forward Neural Network Structures and Combined-Function-Derivative Approximations Incorporating Exchange Symmetry for Potential Energy Surface Fitting
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High-dimensional ab initio potential energy surfaces for reaction dynamics calculations
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Global potential energy surfaces for O(P3)+H2O(A11) collisions
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Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH)
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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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Molecular reaction dynamics across the phases: similarities and differences
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Mode Specificity in the HCl + OH → Cl + H 2 O Reaction: Polanyi’s Rules vs Sudden Vector Projection Model
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Vibrational excitation of H2O and HOD molecules produced by reactions of OH and OD with cyclo-C6H12, n-C4H10, neo-C5H12, HCl, DCl and NH3 as studied by infrared chemiluminescence
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Surprising Quenching of the Spin–Orbit Interaction Significantly Diminishes H 2 O···X [X = F, Cl, Br, I] Dissociation Energies
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A new ab initio based global HOOH(1 3 A″) potential energy surface for the O( 3 P) + H 2 O(X 1 A 1 ) ↔ OH(X 2 Π) + OH(X 2 Π) reaction
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Selectively breaking either bond in the bimolecular reaction of HOD with hydrogen atoms
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Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H 2 O → HF + OH
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Calculation of the state-to-state S -matrix for tetra-atomic reactions with transition-state wave packets: H 2 /D 2 + OH → H/D + H 2 O/HOD
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A nine-dimensional ab initio global potential energy surface for the H 2 O + + H 2 → H 3 O + + H reaction
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Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces
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A multi-configurational time-dependent Hartree approach to the direct calculation of thermal rate constants
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Quantum scattering calculations on the OH+H 2 ( v =0,1), OH+D 2 , and OD+H 2 reactions
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Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
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F + (H 2 O) 2 Reaction: The Second Water Removes the Barrier
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Imaging Dynamics on the F + H2O -> HF + OH Potential Energy Surfaces from Wells to Barriers
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A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction
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Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H 2 O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K
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October 2006 |
Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations
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journal
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May 2009 |