Permutationally invariant potential energy surfaces in high dimensionality

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl

(2009) Amit R. Sharma 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

Full-dimensional, ab initio potential energy and dipole moment surfaces for water

(2009) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank 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

Calculation of the Vibrational Spectra of H5O2+and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations†

(2009) Martina Kaledin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Strong Isotope Effects in the Infrared Spectrum of the Zundel Cation

(2008) Oriol Vendrell et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Large-amplitude quantum mechanics in polyatomic hydrides. II. A particle-on-a-sphere model for XHn (n=4,5)

(2008) Michael P. Deskevich et al.   JOURNAL OF CHEMICAL PHYSICS

New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2

(2008) X. Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational energy levels of CH5+

(2008) Xiao-Gang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Interpolating moving least-squares methods for fitting potential energy surfaces: A strategy for efficient automatic data point placement in high dimensions

(2008) Richard Dawes et al.   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

MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces

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

Accurate ab Initio Structure, Dissociation Energy, and Vibrational Spectroscopy of the F−−CH4Anion Complex

(2008) Gábor Czakó 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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS

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