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

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

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde

(2009) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues

(2009) Oriol Vendrell 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

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