Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states

Recent experimental and theoretical developments in time-resolved X-ray spectroscopies

(2014) C.J. Milne et al.   COORDINATION CHEMISTRY REVIEWS

Determination of the electronic and structural configuration of coordination compounds by synchrotron-radiation techniques

(2014) Claudio Garino et al.   COORDINATION CHEMISTRY REVIEWS

The third-order algebraic diagrammatic construction method (ADC(3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking

(2014) Philipp H. P. Harbach et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

(2014) Jan Wenzel et al.   Journal of Chemical Theory and Computation

Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator

(2014) Jan Wenzel et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory

(2013) Thomas Fransson et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Evgeny Epifanovsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

Site- and energy-selective slow-electron production through intermolecular Coulombic decay

(2013) Kirill Gokhberg et al.   NATURE

Resonant Auger decay driving intermolecular Coulombic decay in molecular dimers

(2013) F. Trinter et al.   NATURE

Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory

(2012) Sonia Coriani et al.   Journal of Chemical Theory and Computation

The soft X-ray absorption spectrum of the allyl free radical

(2012) M. Alagia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules

(2012) Sonia Coriani et al.   PHYSICAL REVIEW A

Electron-vibron coupling in halogenated acenaphthenequinone upon O K-edge soft x-ray absorption

(2011) Norman Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

New set-up for high-quality soft-X-ray absorption spectroscopy of large organic molecules in the gas phase

(2011) Florian Holch et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Phenylboronic Ester- and Phenylboronic Acid-Terminated Alkanethiols on Gold Surfaces

(2011) Cecilia Vahlberg et al.   Journal of Physical Chemistry C

Bethe-Salpeter equation calculations of core excitation spectra

(2011) J. Vinson et al.   PHYSICAL REVIEW B

Property-optimized Gaussian basis sets for molecular response calculations

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

Interatomic and intermolecular coulombic decay: The early years

(2010) U. Hergenhahn   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

Tautomerism in Cytosine and Uracil: A Theoretical and Experimental X-ray Absorption and Resonant Auger Study

(2010) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules

(2009) Jan Hendrik Starcke et al.   JOURNAL OF CHEMICAL PHYSICS

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study

(2009) Vitaliy Feyer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method

(2008) Frans A. Asmuruf et al.   CHEMICAL PHYSICS LETTERS

Unoccupied electronic states in polythiophene as probed by XAS and RAS

(2008) Hiromi Ikeura-Sekiguchi et al.   SURFACE AND INTERFACE ANALYSIS

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

(2007) O. Plekan et al.   CHEMICAL PHYSICS