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

State-to-state reaction probabilities within the quantum transition state framework

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

Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde

(2012) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Thermal flux based analysis of state-to-state reaction probabilities

(2012) Ralph Welsch et al.   MOLECULAR PHYSICS

Photodissociation of methyl iodide embedded in a host-guest complex: A full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene

(2011) Till Westermann 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

Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations

(2011) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine

(2011) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept

(2011) Uwe Manthe   MOLECULAR 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

Full-Dimensional Quantum Reaction Rate Calculations for H + CH4→ H2+ CH3on a Recent Potential Energy Surface†

(2010) Gerd Schiffel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

(2009) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

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

(2009) W. Zhang et al.   SCIENCE

The state averaged multiconfigurational time-dependent Hartree approach: Vibrational state and reaction rate calculations

(2008) Uwe Manthe   JOURNAL OF CHEMICAL PHYSICS

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

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

(2008) Uwe Manthe   JOURNAL OF 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