Quantum approaches to polyatomic reaction dynamics

A variational principle in Wigner phase-space with applications to statistical mechanics

(2011) Jens Aage Poulsen   JOURNAL OF CHEMICAL PHYSICS

Spin-orbit and rotational couplings in radiative association of C(3P) and N(4S) atoms

(2011) Sergey V. Antipov et al.   JOURNAL OF CHEMICAL PHYSICS

The Classical Wigner Method with an Effective Quantum Force: Application to the Collinear H + H2Reaction

(2011) Huaqing Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactive scattering with row-orthonormal hyperspherical coordinates. 4. Four-dimensional-space Wigner rotation function for pentaatomic systems

(2011) Aron Kuppermann   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The fourth age of quantum chemistry: molecules in motion

(2011) Attila G. Császár et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Sympathetic Cooling of Polyatomic Molecules withS-State Atoms in a Magnetic Trap

(2011) T. V. Tscherbul et al.   PHYSICAL REVIEW LETTERS

Dynamics and dissipation in enzyme catalysis

(2011) N. Boekelheide et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Cold and ultracold molecules: Spotlight on orbiting resonances

(2010) David W. Chandler   JOURNAL OF CHEMICAL PHYSICS

QUANTUM DYNAMICS ON MASSIVELY PARALLEL COMPUTERS: EFFICIENT NUMERICAL IMPLEMENTATION FOR PRECONDITIONED LINEAR SOLVERS AND EIGENSOLVERS

(2010) WENWU CHEN et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Electron–molecule collision calculations using the R-matrix method

(2010) Jonathan Tennyson   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Classical Wigner method with an effective quantum force: Application to reaction rates

(2009) Jens Aage Poulsen et al.   JOURNAL OF CHEMICAL PHYSICS

Nonproduct quadrature grids for solving the vibrational Schrödinger equation

(2009) Gustavo Avila 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

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Bimolecular reaction rates from ring polymer molecular dynamics

(2009) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules

(2009) Hua-Gen Yu   JOURNAL OF MOLECULAR SPECTROSCOPY

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 3. Hamiltonian and Transformation Properties for Pentaatomic Systems†

(2009) Aron Kuppermann   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

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics

(2008) Gabriel G. Balint-Kurti   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Vibrational energy levels of CH5+

(2008) Xiao-Gang 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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS