Coupled potential energy surface for the F(2P) + CH4 → HF + CH3 entrance channel and quantum dynamics of the CH4 · F− photodetachment

Vibrationally resolved transition state spectroscopy of the F + H2 and F + CH4 reactions

(2012) Tara I. Yacovitch et al.   FARADAY DISCUSSIONS

Imaging the effects of the antisymmetric stretch excitation of CH4 in the reaction with F atom

(2012) Hiroshi Kawamata et al.   FARADAY DISCUSSIONS

A full-dimensional wave packet dynamics study of the photodetachment spectra of FCH 4−

(2012) Juliana Palma et al.   JOURNAL OF CHEMICAL PHYSICS

Spin-orbit coupled potential energy surfaces and properties using effective relativistic coupling by asymptotic representation

(2012) Hameth Ndome et al.   JOURNAL OF CHEMICAL PHYSICS

A new method to generate spin-orbit coupled potential energy surfaces: Effective relativistic coupling by asymptotic representation

(2012) Hameth Ndome et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials

(2012) Ralph Welsch et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions

(2012) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational Dynamics of the CH4·F–Complex

(2012) Robert Wodraszka et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

(2012) Zhaojun Zhang et al.   Journal of Physical Chemistry Letters

Translational energy dependence of the Cl + CH4(vb = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study

(2012) Bailin Zhang et al.   MOLECULAR PHYSICS

Communication: Probing the entrance channels of the X + CH4 → HX + CH3 (X = F, Cl, Br, I) reactions via photodetachment of X−–CH4

(2011) Min Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Effects of reagent vibrational excitation on the dynamics of the H + CHD3 → H2 + CD3 reaction: A seven-dimensional time-dependent wave packet study

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

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

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

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

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

A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality

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

Quantum dynamics of the H+CH4→H2+CH3 reaction in curvilinear coordinates: Full-dimensional and reduced dimensional calculations of reaction rates

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

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

Permutationally invariant potential energy surfaces in high dimensionality

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

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

Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach

(2009) Uwe Manthe   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

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

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

(2009) W. Zhang et al.   SCIENCE

Imaging the pair-correlated dynamics and isotope effects of the Cl+CH2D2 reaction

(2008) Yen-Tien Wu et al.   JOURNAL OF CHEMICAL PHYSICS

A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

Unravelling the reactivity of antisymmetric stretch-excited CH4 with Cl by-product pair-correlation measurements

(2008) Hiroshi Kawamata 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