An improved quasi-diabatic representation of the 1, 2, 31A coupled adiabatic potential energy surfaces of phenol in the full 33 internal coordinates

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

(2016) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Benzyl Radical Photodissociation Dynamics at 248 nm

(2015) Mark Shapero et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodissociation Dynamics of Diacetylene Rydberg States

(2015) Hongzhen Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Photodissociation dynamics of the methyl perthiyl radical at 248 nm via photofragment translational spectroscopy

(2013) Neil C. Cole-Filipiak et al.   JOURNAL OF CHEMICAL PHYSICS

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

Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol

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

Conformationally selective photodissociation dynamics of propanal cation

(2011) Hongli Tao et al.   JOURNAL OF CHEMICAL PHYSICS

Tunnelling under a conical intersection: Application to the product vibrational state distributions in the UV photodissociation of phenols

(2011) Richard N. Dixon 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

Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl Radical

(2008) Chi-Wen Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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