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

Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source

(2017) Yoann Pertot et al.   SCIENCE

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics

(2016) Simon P. Neville et al.   FARADAY DISCUSSIONS

Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy

(2016) Florian Lackner et al.   JOURNAL OF CHEMICAL PHYSICS

Photo-induced 1,3-cyclohexadiene ring opening reaction: Ab initio on-the-fly nonadiabatic molecular dynamics simulation

(2016) Yibo Lei et al.   JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY

Cyclohexadiene Revisited: A Time-Resolved Photoelectron Spectroscopy and ab Initio Study

(2016) Oliver Schalk et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociation Dynamics and Electronic Structures of Highly Excited Ferrocenium Ions Studied by Femtosecond XUV Absorption Spectroscopy

(2016) Adam S. Chatterley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-Resolved X-ray Spectroscopy in the Water Window: Elucidating Transient Valence Charge Distributions in an Aqueous Fe(II) Complex

(2016) Benjamin E. Van Kuiken et al.   Journal of Physical Chemistry Letters

Beyond structure: ultrafast X-ray absorption spectroscopy as a probe of non-adiabatic wavepacket dynamics

(2016) Simon P. Neville et al.   FARADAY DISCUSSIONS

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 the Transition-State Region in the Photodissociation of CH3I by Femtosecond Extreme Ultraviolet Transient Absorption Spectroscopy

(2015) Andrew R. Attar et al.   Journal of Physical Chemistry Letters

Ab initiomultiple spawning on laser-dressed states: a study of 1,3-cyclohexadiene photoisomerization via light-induced conical intersections

(2015) Jaehee Kim et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

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

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

Probing the transition state region in catalytic CO oxidation on Ru

(2015) H. Öström et al.   SCIENCE

Femtosecond X-ray absorption study of electron localization in photoexcited anatase TiO2

(2015) F. G. Santomauro et al.   Scientific Reports

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

(2014) Qi Ou et al.   JOURNAL OF CHEMICAL PHYSICS

Core-to-valence spectroscopic detection of the CH2Br radical and element-specific femtosecond photodissociation dynamics of CH2IBr

(2014) Andrew R. Attar et al.   JOURNAL OF CHEMICAL PHYSICS

Highly Accurate Excited-State Structure of [Os(bpy)2dcbpy]2+ Determined by X-ray Transient Absorption Spectroscopy

(2014) Xiaoyi Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Enlightened state

(2014) James K. McCusker   Nature Physics

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

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

Recent advances on ultrafast X-ray spectroscopy in the chemical sciences

(2014) L. X. Chen et al.   Chemical Science

Calculating excited state properties using Kohn-Sham density functional theory

(2013) Magnus W. D. Hanson-Heine et al.   JOURNAL OF CHEMICAL PHYSICS

Femtosecond M2,3-Edge Spectroscopy of Transition-Metal Oxides: Photoinduced Oxidation State Change in α-Fe2O3

(2013) Josh Vura-Weis et al.   Journal of Physical Chemistry Letters

Sub-cycle Oscillations in Virtual States Brought to Light

(2013) Michael Chini et al.   Scientific Reports

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory

(2012) Yu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the Electronic Structure of a Photoexcited Solar Cell Dye with Transient X-ray Absorption Spectroscopy

(2012) Benjamin E. Van Kuiken et al.   Journal of Physical Chemistry Letters

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics

(2011) Nils Huse et al.   Journal of Physical Chemistry Letters

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

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

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Attosecond Time-Resolved Autoionization of Argon

(2010) He Wang et al.   PHYSICAL REVIEW LETTERS

Ground state recovery and molecular structure upon ultrafast transition through conical intersections in cyclic dienes

(2009) Fedor Rudakov et al.   CHEMICAL PHYSICS LETTERS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

A tabletop femtosecond time-resolved soft x-ray transient absorption spectrometer

(2008) Zhi-Heng Loh et al.   REVIEW OF SCIENTIFIC INSTRUMENTS