State-To-State Integral Cross Section for the Abstraction Reaction
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December 2002 |
Loss of Memory in H + CH 4 → H 2 + CH 3 State-to-State Reactive Scattering
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January 2015 |
A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O 2 Reaction †
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April 2009 |
Real wavepacket code for reactive scattering
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November 2008 |
The role of the transition state in polyatomic reactions: Initial state-selected reaction probabilities of the H + CH 4 → H 2 + CH 3 reaction
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November 2014 |
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 |
A global potential energy surface for the H 2 + OH ↔ H 2 O + H reaction using neural networks
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April 2013 |
Thermal flux based analysis of state-to-state reaction probabilities
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May 2012 |
Fully quantal initial‐state‐selected reaction probabilities ( J =0) for a four‐atom system: H 2 ( v =0, 1, j =0)+OH( v =0,1, j =0)→H+H 2 O
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June 1994 |
A reactant‐product decoupling method for state‐to‐state reactive scattering
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October 1996 |
Quantum state‐to‐state reaction probabilities for the H+H 2 O→H 2 +OH reaction in six dimensions
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July 1996 |
State‐to‐state time‐dependent quantum calculation for reaction H 2 +OH→H+H 2 O in six dimensions
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September 1996 |
Quantum wavepacket method for state-to-state reactive cross sections
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January 2001 |
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 |
Effects of reagent rotation on the dynamics of the H2+OH reaction: A full dimension quantum study
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August 1998 |
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 |
Communication: State-to-state dynamics of the Cl + H 2 O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal
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June 2015 |
The dynamics of the D2 + OH → HOD + D reaction: A combined theoretical and experimental study
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January 2012 |
Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics
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December 2013 |
Mode Specificity in the HCl + OH → Cl + H 2 O Reaction: Polanyi’s Rules vs Sudden Vector Projection Model
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journal
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January 2015 |
Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates
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journal
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February 2010 |
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 |
Mode specificity in the H + H 2 O → H 2 + OH reaction: A full-dimensional quantum dynamics study
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May 2013 |
Q UANTUM S CATTERING C ALCULATIONS ON C HEMICAL R EACTIONS
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journal
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October 2003 |
State-to-state reactive differential cross sections for the H+H2→H2+H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code: DIFFREALWAVE
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journal
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October 2006 |
Ab initio potential-energy surfaces for the reactions OH+H2↔H2O+H
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journal
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July 2001 |
Full‐dimensional time‐dependent treatment for diatom–diatom reactions: The H 2 +OH reaction
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journal
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July 1994 |
Breakdown of the Spectator Model for the OH Bonds in Studying the Reaction
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journal
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August 2002 |
Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D
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journal
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July 2011 |
State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State
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journal
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December 2015 |
Further partitioning of the reactant‐product decoupling equations of state‐to‐state reactive scattering and their solution by the time‐independent wave‐packet method
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journal
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November 1997 |
Experimental and Quantum Dynamical Study on an Asymmetric Insertion Reaction: State-to-State Dynamics of
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journal
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March 2006 |
Time-Dependent Wave Packet Approach to State-to-State Reactive Scattering and Application to H + O 2 Reaction
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journal
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January 1996 |
Solution of the Schrödinger equation by a spectral method
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journal
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September 1982 |
Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD + OH → H 2 O + D reaction
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journal
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April 2012 |
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 |
Discrete-Variable Representations and their Utilization
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book
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January 2000 |
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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journal
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October 2006 |
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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journal
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October 2014 |
Fast Pseudospectral Algorithm in Curvilinear Coordinates
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book
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January 1993 |
Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces
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journal
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March 2014 |
A quantum dynamics study of H2+OH→H2O+H employing the Wu–Schatz–Lendvay–Fang–Harding potential function and a four-atom implementation of the real wave packet method
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journal
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July 2002 |
State-to-state reaction probabilities within the quantum transition state framework
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journal
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February 2012 |
State-to-state reactive scattering in six dimensions using reactant–product decoupling: OH + H2 → H2O + H (J = 0)
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journal
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January 2011 |
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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journal
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September 2013 |
Communication: Ro-vibrational control of chemical reactivity in H+CH 4 → H 2 +CH 3 : Full-dimensional quantum dynamics calculations and a sudden model
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journal
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August 2014 |
Quantum dynamics with real wave packets, including application to three-dimensional (J=0)D+H2→HD+H reactive scattering
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journal
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January 1998 |
Reaction of O(1D) + H2 → HO + H. A three-dimensional quantum dynamics study
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journal
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January 1996 |
A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction
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journal
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February 2015 |
Mode specificity in the HF + OH → F + H2O reaction
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journal
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October 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 |
A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
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journal
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February 1992 |
Energy Dependence of State-to-State Reaction Probabilities for H 2 + OH → H + H 2 O in Six Dimensions
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journal
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January 1996 |
State-to-state quantum versus classical dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0): checking the validity of the quasi-classical trajectory method
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journal
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August 2014 |
Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH
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journal
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May 2015 |
Correlation functions for fully or partially state-resolved reactive scattering calculations
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journal
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June 2014 |
Full-dimensional quantum dynamics study of exchange processes for the D + H 2 O and D + HOD reactions
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journal
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May 2012 |
Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments
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journal
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August 2006 |
A six dimensional quantum study for atom–triatom reactions: The H+H 2 O→H 2 +OH reaction
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journal
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March 1996 |
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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journal
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May 2015 |
First-Principles Theory for the H + H2O, D2O Reactions
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journal
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November 2000 |
Quantum dynamics on new potential energy surfaces for the H2+OH→H2O+H reaction
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journal
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March 2001 |