On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociation of phenol

On the description of conical intersections—A continuous representation of the local topography of seams of conical intersection of three or more electronic states: A generalization of the two state result

(2014) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

(2014) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

(2014) Ke R. Yang et al.   Chemical Science

A multi-sheeted three-dimensional potential-energy surface for the H-atom photodissociation of phenol

(2013) Sai G. Ramesh et al.   FARADAY DISCUSSIONS

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol

(2013) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols

(2013) Tolga N. V. Karsili et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

O–H bond fission in 4-substituted phenols: S1 state predissociation viewed in a Hammett-like framework

(2013) Tolga N. V. Karsili et al.   Chemical Science

Quasi-diabatic representations of adiabatic potential energy surfaces coupled by conical intersections including bond breaking: A more general construction procedure and an analysis of the diabatic representation

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol

(2012) Gareth M. Roberts et al.   Journal of Physical Chemistry Letters

An ab initio quasi-diabatic potential energy matrix for OH(2Σ) + H2

(2011) Michael A. Collins et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance

(2011) Shervin Fatehi et al.   JOURNAL OF CHEMICAL PHYSICS

Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: ππ∗-πσ∗ energy gap propensity and ortho-substitution effect

(2010) G. A. Pino et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Time-Scales of H-Atom Detachment from Photoexcited Phenol-h6and Phenol-d5: Statistical vs Nonstatistical Decay

(2009) Azhar Iqbal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Observation of geometric phase effect induced photodissociation dynamics in phenol

(2008) M.G.D. Nix et al.   CHEMICAL PHYSICS LETTERS

Ab initio characterization of the conical intersections involved in the photochemistry of phenol

(2008) Olivier P. J. Vieuxmaire et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics at conical intersections: The influence of O–H stretching vibrations on the photodissociation of phenol

(2008) Michael L. Hause et al.   JOURNAL OF CHEMICAL PHYSICS

Near-Ultraviolet Photodissociation of Thiophenol†

(2008) Adam L. Devine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Near-UV photolysis of substituted phenols : Part II. 4-, 3- and 2-methylphenol

(2008) Graeme A. King et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exploring nuclear motion through conical intersections in the UV photodissociation of phenols and thiophenol

(2008) M. N. R. Ashfold et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA