Multi-reference approach to the computation of double core-hole spectra

Capturing Correlation Effects on Photoionization Dynamics

(2021) Torsha Moitra et al.   Journal of Chemical Theory and Computation

Multi-reference protocol for (auto)ionization spectra: Application to molecules

(2020) Gilbert Grell et al.   JOURNAL OF CHEMICAL PHYSICS

Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations

(2020) Xuechen Zheng et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advanced Computation Method for Double Core Hole Spectra: Insight into the Nature of Intense Shake-up Satellites

(2020) Anthony Ferté et al.   Journal of Physical Chemistry Letters

Accurate Description of Photoionization Dynamical Parameters

(2020) Torsha Moitra et al.   Journal of Physical Chemistry Letters

High intensity x-ray interaction with a model bio-molecule system: double-core-hole states and fragmentation of formamide

(2020) Dimitris Koulentianos et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Single and multiple excitations in double-core-hole states of free water molecules

(2020) T Marchenko et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

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

(2019) Marta L. Vidal et al.   Journal of Chemical Theory and Computation

Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions

(2019) Mickael G. Delcey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

(2019) Bruno Nunes Cabral Tenorio et al.   JOURNAL OF CHEMICAL PHYSICS

Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

(2019) Yu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

(2019) Joonho Lee et al.   JOURNAL OF CHEMICAL PHYSICS

Double-core-hole states in CH3CN: Pre-edge structures and chemical-shift contributions

(2018) D. Koulentianos et al.   JOURNAL OF CHEMICAL PHYSICS

Study of double core hole excitations in molecules by X-ray double-quantum-coherence signals: a multi-configuration simulation

(2016) Weijie Hua et al.   Chemical Science

Single photon simultaneous K-shell ionization and K-shell excitation. II. Specificities of hollow nitrogen molecular ions

(2015) S. Carniato et al.   JOURNAL OF CHEMICAL PHYSICS

Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H2O

(2015) S. Carniato et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Jan Wenzel et al.   JOURNAL OF CHEMICAL PHYSICS

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling

(2015) Gilbert Grell et al.   JOURNAL OF CHEMICAL PHYSICS

Probing chemical environment with molecular double core-hole electron spectroscopy

(2015) Osamu Takahashi et al.   JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA

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

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

Dynamical photoionization observables of the CS molecule: The role of electron correlation

(2014) Aurora Ponzi et al.   JOURNAL OF CHEMICAL 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

Double-core excitations in formamide can be probed by X-ray double-quantum-coherence spectroscopy

(2013) Yu Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Double core-hole formation in small molecules at the LCLS free electron laser

(2013) M Larsson et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Using covariance mapping to investigate the dynamics of multi-photon ionization processes of Ne atoms exposed to X-FEL pulses

(2013) V Zhaunerchyk et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

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

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

Single PhotonK−2andK−1K−1Double Core Ionization inC2H2n(n=1–3), CO, andN2as a Potential New Tool for Chemical Analysis

(2013) M. Nakano et al.   PHYSICAL REVIEW LETTERS

Dynamics of Hollow Atom Formation in Intense X-Ray Pulses Probed by Partial Covariance Mapping

(2013) L. J. Frasinski et al.   PHYSICAL REVIEW LETTERS

Near-Edge X-Ray Absorption Fine Structures Revealed in Core Ionization Photoelectron Spectroscopy

(2013) M. Nakano et al.   PHYSICAL REVIEW LETTERS

Formation and decay of core-orbital vacancies in the water molecule

(2012) M. Mucke et al.   CHEMICAL PHYSICS LETTERS

Experimental Verification of the Chemical Sensitivity of Two-Site Double Core-Hole States Formed by an X-Ray Free-Electron Laser

(2012) P. Salén et al.   PHYSICAL REVIEW LETTERS

Theoretical spectroscopy on K–2, K–1L–1, and L–2 double core hole states of SiX4 (X=H, F, Cl, and CH3) molecules

(2011) Osamu Takahashi et al.   CHEMICAL PHYSICS

Double core–hole correlation satellite spectra of N2 and CO molecules

(2011) Motomichi Tashiro et al.   CHEMICAL PHYSICS LETTERS

The Douglas–Kroll–Hess Approach

(2011) Takahito Nakajima et al.   CHEMICAL REVIEWS

Inner-shell single and double ionization potentials of aminophenol isomers

(2011) Nikolai V. Kryzhevoi et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Molecular Double-Core-Hole Spectroscopy of Nucleobases

(2011) Osamu Takahashi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structure sensitivity of double inner-shell holes in sulfur-containing molecules

(2011) P. Linusson et al.   PHYSICAL REVIEW A

Evidence of Single-Photon Two-Site Core Double Ionization ofC2H2Molecules

(2011) P. Lablanquie et al.   PHYSICAL REVIEW LETTERS

Properties of Hollow Molecules Probed by Single-Photon Double Ionization

(2011) P. Lablanquie et al.   PHYSICAL REVIEW LETTERS

Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser

(2011) N. Berrah et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

(2010) Vicenta Sauri et al.   Journal of Chemical Theory and Computation

Double Core Hole Creation and Subsequent Auger Decay inNH3andCH4Molecules

(2010) J. H. D. Eland et al.   PHYSICAL REVIEW LETTERS

X-Ray Two-Photon Photoelectron Spectroscopy: A Theoretical Study of Inner-Shell Spectra of the Organic Para-Aminophenol Molecule

(2009) Robin Santra et al.   PHYSICAL REVIEW LETTERS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS