On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: A distributed origins expansion approach

On the construction of quasidiabatic state representations of bound adiabatic state potential energy surfaces coupled by accidental conical intersections: Incorporation of higher order terms

(2011) Joseph Dillon et al.   JOURNAL OF CHEMICAL PHYSICS

The electronic excited states of ethylene with large-amplitude deformations: A dynamical symmetry group investigation

(2010) B. Lasorne et al.   CHEMICAL PHYSICS

High-order expansion of T2×t2 Jahn–Teller potential-energy surfaces in tetrahedral molecules

(2010) Daniel Opalka et al.   JOURNAL OF CHEMICAL PHYSICS

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

(2010) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical and Experimental Spectroscopy of the S2 State of CHF and CDF: Dynamically Weighted Multireference Configuration Interaction Calculations for High-Lying Electronic States

(2010) Richard Dawes et al.   Journal of Physical Chemistry Letters

On the representation of coupled adiabatic potential energy surfaces using quasi-diabatic Hamiltonians: description of accidental seams of conical intersection

(2010) Xiaolei Zhu et al.   MOLECULAR PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Analytical potential energy surfaces for N3 low-lying doublet states

(2009) Zhi Wang 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

Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes

(2009) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

Strategies for advanced applications of permutation–inversion groups to the microwave spectra of molecules with large amplitude motions

(2009) Jon T. Hougen   JOURNAL OF MOLECULAR SPECTROSCOPY

Full-dimensional quantum dynamics of Ã-state photodissociation of ammonia: Absorption spectra

(2008) Wenzhen Lai 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

Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

(2008) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

Determining quasidiabatic coupled electronic state Hamiltonians using derivative couplings: A normal equations based method

(2008) Brian N. Papas et al.   JOURNAL OF CHEMICAL PHYSICS