The photochemical ring-opening of 1,3-cyclohexadiene imaged by ultrafast electron diffraction

Imaging CF3I conical intersection and photodissociation dynamics with ultrafast electron diffraction

(2018) Jie Yang et al.   SCIENCE

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

(2017) James W. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces

(2017) James W. Snyder et al.   Journal of Physical Chemistry Letters

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction

(2017) Andrew R. Attar et al.   SCIENCE

Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption

(2017) T. J. A. Wolf et al.   Nature Communications

Fundamental Limits on Spatial Resolution in Ultrafast X-ray Diffraction

(2017) Adam Kirrander et al.   Applied Sciences-Basel

GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

(2016) James W. Snyder et al.   Journal of Physical Chemistry Letters

Diffractive Imaging of Coherent Nuclear Motion in Isolated Molecules

(2016) Jie Yang et al.   PHYSICAL REVIEW LETTERS

Diffractive imaging of a rotational wavepacket in nitrogen molecules with femtosecond megaelectronvolt electron pulses

(2016) Jie Yang et al.   Nature Communications

An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

(2015) James W. Snyder et al.   JOURNAL OF CHEMICAL PHYSICS

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

(2015) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

From the (1B) Spectroscopic State to the Photochemical Product of the Ultrafast Ring-Opening of 1,3-Cyclohexadiene: A Spectral Observation of the Complete Reaction Path

(2015) Christine C. Pemberton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Direct Observation of Ground-State Product Formation in a 1,3-Cyclohexadiene Ring-Opening Reaction

(2015) Shunsuke Adachi et al.   Journal of Physical Chemistry Letters

Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction

(2015) M. P. Minitti et al.   PHYSICAL REVIEW LETTERS

Mega-electron-volt ultrafast electron diffraction at SLAC National Accelerator Laboratory

(2015) S. P. Weathersby et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

Ultrafast polyene dynamics: the ring opening of 1,3-cyclohexadiene derivatives

(2014) Brenden C. Arruda et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

X-Ray Diffraction from Isolated and Strongly Aligned Gas-Phase Molecules with a Free-Electron Laser

(2014) Jochen Küpper et al.   PHYSICAL REVIEW LETTERS

Ring-Closing Reaction in Diarylethene Captured by Femtosecond Electron Crystallography

(2013) Hubert Jean-Ruel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mapping molecular motions leading to charge delocalization with ultrabright electrons

(2013) Meng Gao et al.   NATURE

Photochemical Reactions as Key Steps in Natural Product Synthesis

(2011) Thorsten Bach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Ultrafast Pathway of Photon-Induced Electrocyclic Ring-Opening Reactions: The Case of 1,3-Cyclohexadiene

(2011) Sanghamitra Deb et al.   Annual Review of Physical Chemistry

Closed-loop learning control of isomerization using shaped ultrafast laser pulses in the deep ultraviolet

(2009) Marija Kotur et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Cyclohexadiene ring opening observed with 13 fs resolution: coherent oscillations confirm the reaction path

(2008) K. Kosma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS