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

Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates

(2014) Bo Wang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Potential energy surface fitting by a statistically localized, permutationally invariant, local interpolating moving least squares method for the many-body potential: Method and application to N4

(2014) Jason D. Bender 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

Anchor Points Reactive Potential for Bond-Breaking Reactions

(2014) Ke R. Yang et al.   Journal of Chemical Theory and Computation

Fast Nonradiative Decay in o-Aminophenol

(2014) Marcela C. Capello et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

(2013) Ke R. Yang et al.   CHEMICAL PHYSICS LETTERS

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

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

Global ab initio ground-state potential energy surface of N4

(2013) Yuliya Paukku 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

Joyce and Ulysses: integrated and user-friendly tools for the parameterization of intramolecular force fields from quantum mechanical data

(2013) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols

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

Contrasting the excited state reaction pathways of phenol and para-methylthiophenol in the gas and liquid phases

(2012) Yuyuan Zhang et al.   FARADAY DISCUSSIONS

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

Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol

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

Wave-packet propagation study of the early-time non-adiabatic dissociation dynamics of NH3Cl: Diabatic picture, effects of isotope substitution and varying the initial vibration levels

(2012) Young Choon Park et al.   THEORETICAL CHEMISTRY ACCOUNTS

Linking the historical and chemical definitions of diabatic states for charge and excitation energy transfer reactions in condensed phase

(2011) Michele Pavanello 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

Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles

(2011) Ethan Alguire et al.   JOURNAL OF CHEMICAL PHYSICS

Proton-Coupled Electron Transfer versus Hydrogen Atom Transfer: Generation of Charge-Localized Diabatic States

(2011) Andrew Sirjoosingh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Wave Packet Propagation Study of the Photochemistry of Phenol: Isotope Effects (Ph-OD) and the Direct Excitation to the1πσ* State

(2011) Heesun An et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

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

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

(2010) J. M. Bowman et al.   Journal of Physical Chemistry Letters

Permutationally invariant potential energy surfaces in high dimensionality

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

Quasidiabatic states described by coupled-cluster theory

(2009) Takatoshi Ichino et al.   JOURNAL OF CHEMICAL PHYSICS

Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions

(2009) Rubén Meana-Pañeda et al.   Journal of Chemical Theory and Computation

High Resolution Photofragment Translational Spectroscopy Studies of the Ultraviolet Photolysis of Phenol-d5

(2009) Graeme A. King et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

πσ* excited states in molecular photochemistry

(2009) Michael N. R. Ashfold et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

Constructing diabatic states from adiabatic states: Extending generalized Mulliken–Hush to multiple charge centers with Boys localization

(2008) Joseph E. Subotnik 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

A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals

(2008) Oksana Tishchenko et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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