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

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

Charge and energy transfer in a bithiophene perylenediimide based donor–acceptor–donor system for use in organic photovoltaics

(2013) Jan Wenzel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy

(2012) Andrew J. Atkins et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Enhancing the efficiency of low bandgap conducting polymer bulk heterojunction solar cells using P3HT as a morphology control agent

(2012) Sheng-Yung Chang et al.   Journal of Materials Chemistry 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

Sub-100 fs charge transfer in a novel donor–acceptor–donor triad organized in a smectic film

(2011) T. Roland et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bethe-Salpeter equation calculations of core excitation spectra

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Polybenzo[1,2-b:4,5-b′]dithiophene Derivative with Deep HOMO Level and Its Application in High-Performance Polymer Solar Cells

(2010) Lijun Huo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

(2010) Simone Kossmann et al.   Journal of Chemical Theory and Computation

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

Noradrenaline and a Thiol Analogue on Gold Surfaces: An Infrared Reflection−Absorption Spectroscopy, X-ray Photoelectron Spectroscopy, and Near-Edge X-ray Absorption Fine Structure Spectroscopy Study

(2010) Cecilia Vahlberg et al.   Journal of Physical Chemistry C

A flexible OLED display with an OTFT backplane made by scalable manufacturing process

(2010) Mao Katsuhara et al.   Journal of the Society for Information Display

Ultrafast energy transfer between water molecules

(2010) T. Jahnke et al.   Nature Physics

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

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

Nature of the lowest excited states of neutral polyenyl radicals and polyene radical cations

(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

Ex-ante environmental and economic evaluation of polymer photovoltaics

(2009) A. L. Roes et al.   PROGRESS IN PHOTOVOLTAICS

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

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

Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory†

(2008) Serena DeBeer George et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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