Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine

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New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States

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Excited State Dynamics initiated by an Electromagnetic Field within the Variational Multi-Configurational Gaussian (vMCG) method

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How To Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

(2018) Mátyás Pápai et al.   Journal of Chemical Theory and Computation

Roadmap of ultrafast x-ray atomic and molecular physics

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Ultrafast X-Ray Spectroscopy of Conical Intersections

(2018) Simon P. Neville et al.   PHYSICAL REVIEW LETTERS

Non-equilibrium x-ray spectroscopy using direct quantum dynamics

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Ultrafast Intersystem Crossing in Acetylacetone via Femtosecond X-ray Transient Absorption at the Carbon K-Edge

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

(2017) Andrew R. Attar et al.   SCIENCE

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

(2017) Yoann Pertot et al.   SCIENCE

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

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Ultrashort Free-Electron Laser X-ray Pulses

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Probing spin–vibronic dynamics using femtosecond X-ray spectroscopy

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

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

Excited state X-ray absorption spectroscopy: Probing both electronic and structural dynamics

(2016) Simon P. Neville et al.   JOURNAL OF CHEMICAL PHYSICS

Shrinking the Synchrotron: Tabletop Extreme Ultraviolet Absorption of Transition-Metal Complexes

(2016) Kaili Zhang et al.   Journal of Physical Chemistry Letters

X-ray free-electron lasers: from dreams to reality

(2016) C Pellegrini   PHYSICA SCRIPTA

Probing spin–vibronic dynamics using femtosecond X-ray spectroscopy

(2016) T. J. Penfold et al.   FARADAY DISCUSSIONS

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

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

Time-resolved X-ray spectroscopies of chemical systems: New perspectives

(2016) Majed Chergui   Structural Dynamics

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

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Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

(2015) Sonia Coriani et al.   JOURNAL OF CHEMICAL PHYSICS

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

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Quantum dynamics of the photostability of pyrazine

(2015) Matthieu Sala et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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The role of the low-lying dark nπ* states in the photophysics of pyrazine: a quantum dynamics study

(2014) Matthieu Sala et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fundamentals of XAFS

(2014) M. Newville   Reviews in Mineralogy & Geochemistry

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

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New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

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Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes

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A compact X-ray free-electron laser emitting in the sub-ångström region

(2012) Tetsuya Ishikawa et al.   Nature Photonics

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular Structural Dynamics Probed by Ultrafast X-Ray Absorption Spectroscopy

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First lasing and operation of an ångstrom-wavelength free-electron laser

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Self-consistent-field calculations of core excited states

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Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

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

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The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase

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

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Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex

(2008) Ch. Bressler et al.   SCIENCE