Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems

(2017) Changjian Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

(2017) Changjian Xie et al.   Journal of Chemical Theory and Computation

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

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

Non-adiabatic transition probability dependence on conical intersection topography

(2016) João Pedro Malhado et al.   JOURNAL OF CHEMICAL PHYSICS

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

Nonadiabatic Tunneling in Photodissociation of Phenol

(2016) Changjian Xie et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics

(2016) Daniele Fazzi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accurate nonadiabatic dynamics

(2016) Hua Guo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

(2015) Andrey K. Belyaev et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized trajectory surface-hopping method for internal conversion and intersystem crossing

(2014) Ganglong Cui 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

Photorelaxation Induced by Water–Chromophore Electron Transfer

(2014) Mario Barbatti   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling

(2014) Xuefei Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

(2014) Le Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

(2013) Basile F. E. Curchod et al.   CHEMPHYSCHEM

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

Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment

(2013) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Symmetry matters: photodissociation dynamics of symmetrically versus asymmetrically substituted phenols

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

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

(2012) Wolfgang Domcke et al.   Annual Review of Physical Chemistry

How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence

(2012) Brian R. Landry 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

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

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

Intramolecular Hydrogen Bonding Plays a Crucial Role in the Photophysics and Photochemistry of the GFP Chromophore

(2011) Ganglong Cui et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonadiabatic nuclear dynamics of atomic collisions based on branching classical trajectories

(2011) Andrey K. Belyaev et al.   PHYSICAL REVIEW A

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics

(2008) Gabriel G. Balint-Kurti   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Single switch surface hopping for molecular dynamics with transitions

(2008) Clotilde Fermanian Kammerer 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

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