High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

Roaming Radicals

(2011) Joel M. Bowman et al.   Annual Review of Physical Chemistry

An ab initio spin–orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions

(2011) Gábor Czakó et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters

(2010) Yimin Wang et al.   CHEMICAL PHYSICS LETTERS

Communications: Classical trajectory study of the postquenching dynamics of OH A ∑2+ by H2 initiated at conical intersections

(2010) Eugene Kamarchik et al.   JOURNAL OF CHEMICAL PHYSICS

Collisional quenching of OD AΣ2+ by H2: Experimental and theoretical studies of the state-resolved OD XΠ2 product distribution and branching fraction

(2010) Julia H. Lehman et al.   JOURNAL OF CHEMICAL PHYSICS

Gradient-based multiconfiguration Shepard interpolation for generating potential energy surfaces for polyatomic reactions

(2010) Oksana Tishchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface

(2010) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic quantum reactive scattering of the OH(A Σ2+)+D2

(2010) Pei-Yu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

High-order expansion of T2×t2 Jahn–Teller potential-energy surfaces in tetrahedral molecules

(2010) Daniel Opalka et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction

(2010) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical trajectory study of the postquenching dynamics of OH AΣ2+ by H2/D2 on a global potential energy surface

(2010) Bina Fu et al.   JOURNAL OF CHEMICAL PHYSICS

The method of Gaussian weighted trajectories. V. On the 1GB procedure for polyatomic processes

(2010) L. Bonnet et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: A rigorous transition state based approach to state-specific reaction dynamics: Full-dimensional calculations for H+CH4→H2+CH3

(2010) Gerd Schiffel et al.   JOURNAL OF CHEMICAL PHYSICS

Quenching of OH(A2Σ+) by H2through Conical Intersections: Highly Excited Products in Nonreactive Channel

(2010) Pei-Yu Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociation Dynamics of Isotopologs of CH5Studied by Charge Exchange of CH5+with Cs and Quasiclassical Trajectory Calculations

(2010) Jennifer E. Mann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Roaming Pathway Leading to Unexpected Water + Vinyl Products in C2H4OH Dissociation

(2010) Eugene Kamarchik et al.   Journal of Physical Chemistry Letters

Evidence for Vinylidene Production in the Photodissociation of the Allyl Radical

(2010) Chao Chen et al.   Journal of Physical Chemistry Letters

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

(2010) J. M. Bowman et al.   Journal of Physical Chemistry Letters

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction

(2010) W. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

NON-THRESHOLD, THRESHOLD, AND NONADIABATIC BEHAVIOR OF THE KEY INTERSTELLAR C + C2H2REACTION

(2009) Michel Costes et al.   ASTROPHYSICAL JOURNAL

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study

(2009) Marta Araújo et al.   JOURNAL OF CHEMICAL PHYSICS

State-resolved distribution of OH X Π2 products arising from electronic quenching of OH A Σ2+ by N2

(2009) Logan P. Dempsey et al.   JOURNAL OF CHEMICAL PHYSICS

Production of vibrationally excited H2O from charge exchange of H3O+ with cesium

(2009) Jennifer E. Mann et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

(2009) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

A five-dimensional quantum dynamics study of the F(P2)+CH4 reaction

(2009) Tianshu Chu et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: Application to the hydrogen abstraction reactions μ+CH4, H+CH4, D+CH4, and CH3+CH4

(2009) Simon T. Banks et al.   JOURNAL OF CHEMICAL PHYSICS

Quasiclassical trajectory calculations of correlated product distributions for the F+CHD3(v1=0,1) reactions using an ab initio potential energy surface

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

(2009) Jose C. Corchado et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH2NHn+n= 0−2)

(2009) Jia Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

O(3P) + C2H4Potential Energy Surface: Study at the Multireference Level†

(2009) Aaron C. West et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio and Dynamics Study of the O(3P) + NH3and O(3P) + N2H4Reactions at Hyperthermal Collision Energies

(2009) Diego Troya et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Three Reaction Pathways in the H + HCO → H2+ CO Reaction†

(2009) Kurt M. Christoffel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

(2009) Stefan Andersson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

CH Stretching Excitation Steers the F Atom to the CD Bond in the F + CHD3Reaction

(2009) Gábor Czakó et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface

(2009) Chao Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Product vibrational distributions in polyatomic species based on quasiclassical trajectory calculations

(2009) Jose C. Corchado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage

(2009) W. Zhang et al.   SCIENCE

Roaming Atoms and Radicals: A New Mechanism in Molecular Dissociation

(2008) Arthur G. Suits   ACCOUNTS OF CHEMICAL RESEARCH

Classical trajectory simulations of post-transition state dynamics

(2008) Upakarasamy Lourderaj et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Symmetry-adapted polynomial basis for global potential energy surfaces-applications to XY4 molecules

(2008) Patrick Cassam-Chenaï et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Unraveling the Dynamics of the C(3P,1D) + C2H2Reactions by the Crossed Molecular Beam Scattering Technique†

(2008) Francesca Leonori et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Vibrational Relaxation of Highly Vibrationally Excited O3in Collisions with OH

(2008) Lei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Classical Trajectory Study of the Dynamics of the Reaction of Cl Atoms with Ethane†

(2008) Stuart J. Greaves et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodissociation Dynamics of Formaldehyde Initiated at the T1/S0Minimum Energy Crossing Configurations

(2008) Benjamin C. Shepler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

“Roaming” Dynamics in CH3CHO Photodissociation Revealed on a Global Potential Energy Surface†

(2008) Benjamin C. Shepler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Probing the Structure of CH5+by Dissociative Charge Exchange

(2008) Jennifer E. Mann et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic quenching of OH A 2Σ+radicals in single collision events with H2and D2: a comprehensive quantum state distribution of the OH X 2Π products

(2008) Logan P. Dempsey et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Tracking the energy flow along the reaction path

(2008) S. Yan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation

(2008) B. R. Heazlewood et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum Dynamics of Chemical Reactions

(2008) D. C. Clary   SCIENCE

Trajectory Surface Hopping Study of the O(3P) + Ethylene Reaction Dynamics†

(2007) Wenfang Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A