Excited-state dynamics

Quantum grow—A quantum dynamics sampling approach for growing potential energy surfaces and nonadiabatic couplings

(2010) Oded Godsi et al.   JOURNAL OF CHEMICAL PHYSICS

Augmented Ehrenfest dynamics yields a rate for surface hopping

(2010) Joseph E. Subotnik   JOURNAL OF CHEMICAL PHYSICS

Toward eliminating the electronic structure bottleneck in nonadiabatic dynamics on the fly: An algorithm to fit nonlocal, quasidiabatic, coupled electronic state Hamiltonians based on ab initio electronic structure data

(2010) Xiaolei Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

A Straightforward Method of Analysis for Direct Quantum Dynamics: Application to the Photochemistry of a Model Cyanine†

(2010) Charlotte S. M. Allan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

(2010) David Asturiol et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Attosecond molecular dynamics

(2009) André D. Bandrauk et al.   CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

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

The molecular dissociation of formaldehyde at medium photoexcitation energies: A quantum chemistry and direct quantum dynamics study

(2009) Marta Araújo et al.   JOURNAL OF CHEMICAL PHYSICS

Photochemistry of the water dimer: Time-dependent quantum wave-packet description of the dynamics at the S1-S0 conical intersection

(2009) Bartosz Chmura et al.   JOURNAL OF CHEMICAL PHYSICS

Photoinduced quantum dynamics of ortho- and para-fulvene: Hindered photoisomerization due to mode selective fast radiationless decay via a conical intersection

(2009) S. Alfalah et al.   JOURNAL OF CHEMICAL PHYSICS

An “optimal” spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics

(2009) Sandy Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the van der Lugt/Oosterhoff Model: When the Conical Intersection Seam and the S1Minimum Energy Path Do Not Cross

(2009) Artur Nenov et al.   JOURNAL OF ORGANIC CHEMISTRY

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3†

(2009) Steven L. Mielke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

(2009) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory

(2009) Hongli Tao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State†

(2009) Jaroslaw J. Szymczak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics

(2009) David Asturiol 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

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

(2009) Mitchell T. Ong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exact and constrained kinetic energy operators for polyatomic molecules: The polyspherical approach

(2009) Fabien Gatti et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Implementation of ab initio multiple spawning in the Molpro quantum chemistry package

(2008) Benjamin G. Levine et al.   CHEMICAL PHYSICS

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Automatic generation of active coordinates for quantum dynamics calculations: Application to the dynamics of benzene photochemistry

(2008) Benjamin Lasorne et al.   JOURNAL OF CHEMICAL PHYSICS

Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics

(2008) Shu Chun Cheng et al.   JOURNAL OF CHEMICAL PHYSICS

Multistate vibronic interactions in difluorobenzene radical cations. II. Quantum dynamical simulations

(2008) Shirin Faraji 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

The role of molecular orientation and light polarization on the control of bond dissociation. Time-dependent simulations for CH2BrCl

(2008) Tamás Rozgonyi et al.   JOURNAL OF MODERN OPTICS

Controlling S1/S0Decay and the Balance between Photochemistry and Photostability in Benzene: A Direct Quantum Dynamics Study†

(2008) Benjamin Lasorne et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Photochemistry of Formaldehyde: Internal Conversion and Molecular Dissociation in a Single Step?

(2008) Marta Araujo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Arginine52 Controls the Photoisomerization Process in Photoactive Yellow Protein

(2008) Gerrit Groenhof et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS

Photochemistry of hydrogen-bonded aromatic pairs: Quantum dynamical calculations for the pyrrole-pyridine complex

(2008) Z. Lan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Quantum dynamics through conical intersections in macrosystems: Combining effective modes and time-dependent Hartree

(2007) Mathias Basler et al.   CHEMICAL PHYSICS