Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

Nonadiabatic excited-state molecular dynamics: Numerical tests of convergence and parameters

(2012) Tammie Nelson et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond torsional relaxation

(2012) J. Clark et al.   Nature Physics

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization

(2011) Christian Evenhuis et al.   JOURNAL OF CHEMICAL PHYSICS

Cartesian coupled coherent states simulations: NenBr2 dissociation as a test case

(2011) Stewart K. Reed et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient first-principles electronic dynamics

(2011) Wenkel Liang et al.   JOURNAL OF CHEMICAL PHYSICS

A new approach to decoherence and momentum rescaling in the surface hopping algorithm

(2011) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone

(2011) Ganglong Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Molecular Dynamics Study of thecis–transPhotoisomerization of Azobenzene Excited to theS1State

(2011) Marek Pederzoli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules

(2011) Tammie Nelson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Photodynamics and Time-Resolved Fluorescence of Azobenzene in Solution: A Mixed Quantum-Classical Simulation

(2011) Teresa Cusati et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Nonadiabatic Molecular Dynamics of the Ultrafast Electron Injection from a PbSe Quantum Dot into the TiO2Surface

(2011) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time-Domain ab Initio Study of Auger and Phonon-Assisted Auger Processes in a Semiconductor Quantum Dot

(2011) Kim Hyeon-Deuk et al.   NANO LETTERS

Excited-state dynamics

(2011) Benjamin Lasorne et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy

(2010) Mario Barbatti et al.   CHEMICAL PHYSICS

Quantum dynamics simulations of energy redistribution in HO–SO2

(2010) Stewart K. Reed et al.   CHEMICAL PHYSICS

Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water

(2010) Adolfo Bastida et al.   JOURNAL OF CHEMICAL PHYSICS

Including quantum decoherence in surface hopping

(2010) Giovanni Granucci et al.   JOURNAL OF CHEMICAL PHYSICS

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

(2010) Robert Send et al.   JOURNAL OF CHEMICAL PHYSICS

Azomethane: Nonadiabatic Photodynamical Simulations in Solution

(2010) Matthias Ruckenbauer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency C≡C Bonds

(2010) S. Fernandez-Alberti et al.   Journal of Physical Chemistry Letters

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

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

Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes

(2010) Adrián Kalstein et al.   THEORETICAL CHEMISTRY ACCOUNTS

Photoinduced Dynamics in Semiconductor Quantum Dots: Insights from Time-Domainab InitioStudies

(2009) Oleg V. Prezhdo   ACCOUNTS OF CHEMICAL RESEARCH

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

(2009) Sergei Tretiak et al.   JOURNAL OF CHEMICAL PHYSICS

Trajectory integration with potential energy discontinuities

(2009) Patricia Hurd et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer†

(2009) Sebastian Fernandez-Alberti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photoinduced Nonadiabatic Dynamics of Pyrimidine Nucleobases: On-the-Fly Surface-Hopping Study with Semiempirical Methods

(2009) Zhenggang Lan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

Approximate switching algorithms for trajectory surface hopping

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems

(2008) G.A. Worth et al.   MOLECULAR PHYSICS