Toward linear scaling: Locality of potential energy surface coupling in valence coordinates

An adaptive potential energy surface generation method using curvilinear valence coordinates

(2012) F. Richter et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Global potential energy surfaces for O(P3)+H2O(A11) collisions

(2010) Patrick F. Conforti 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

New Formulation and Implementation of Vibrational Self-Consistent Field Theory

(2009) Mikkel B. Hansen et al.   Journal of Chemical Theory and Computation

An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules

(2009) Manuel Sparta et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Finding important anharmonic terms in the sixth-order potential energy function by the scaled hypersphere search method: An application to vibrational analyses of molecules and clusters

(2008) Satoshi Maeda 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

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

(2008) Uwe Manthe   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

Variational quantum approaches for computing vibrational energies of polyatomic molecules

(2008) Joel M Bowman et al.   MOLECULAR PHYSICS