Gilbert Grell
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View article: Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping
Modeling the Evolution of Laser-Induced Electronic Coherences with Trajectory Surface Hopping Open
Current attosecond XUV/X-ray pulses and few-fs UV pulses, with bandwidths up to several eV, can excite molecules in a coherent superposition of electronic states. Theoretical modeling of the ensuing dynamics requires accounting for the cou…
View article: Attosecond Coherent Electron Motion in a Photoionized Aromatic Molecule
Attosecond Coherent Electron Motion in a Photoionized Aromatic Molecule Open
In molecular systems, the ultrafast motion of electrons initiates the process of chemical change. Tracking this electronic motion across molecules requires coupling attosecond time resolution to atomic-scale spatial sensitivity. In this wo…
View article: Observation of molecular resonant double-core excitation driven by intense X-ray pulses
Observation of molecular resonant double-core excitation driven by intense X-ray pulses Open
The ultrashort and intense pulses of X-rays produced at X-ray free electron lasers (XFELs) have enabled unique experiments on the atomic level structure and dynamics of matter, with time-resolved studies permitted in the femto- and attosec…
View article: Effect of the shot-to-shot variation on charge migration induced by sub-fs x-ray free-electron laser pulses
Effect of the shot-to-shot variation on charge migration induced by sub-fs x-ray free-electron laser pulses Open
X-ray free-electron lasers (XFELs) are now able to provide tunable pairs of intense sub-fs pulses in the soft x-ray regime, paving the way for time-resolved investigations of attosecond charge migration in molecules. However, the stochasti…
View article: Fe xvii 2p–3s Line Ratio Diagnostic of Shock Formation Radius in O Stars
Fe xvii 2p–3s Line Ratio Diagnostic of Shock Formation Radius in O Stars Open
The 2 p –3 s lines of Fe xvii in the X-ray spectrum of the O-type star ζ Puppis exhibit an anomalous (3G + M2)/(3F) line ratio of ∼1.4, in comparison with ∼2.4 for almost all other collisionally excited astrophysical spectra. Based on the …
View article: Multi-reference protocol for (auto)ionization spectra: Application to molecules
Multi-reference protocol for (auto)ionization spectra: Application to molecules Open
We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way …
View article: Multireference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom
Multireference quantum chemistry protocol for simulating autoionization spectra: Test of ionization continuum models for the neon atom Open
In this contribution we present a protocol to evaluate partial and total Auger decay rates combining the restricted active space self-consistent field electronic structure method for the bound part of the spectrum and numerically obtained …
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this Article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: OpenMolcas: From Source Code to Insight
OpenMolcas: From Source Code to Insight Open
In this article we describe the OpenMolcas environment and invite the computational chemistry community to collaborate. The open-source project already includes a large number of new developments realized during the transition from the com…
View article: Spherically symmetric continuum approach to the simulation of molecular ionization processes
Spherically symmetric continuum approach to the simulation of molecular ionization processes Open
Photoelectron and autoionization spectroscopy are widespread tools to analyze the molecular electronic structure. An unambiguous assignment of the experimental data is often only possible with support from theoretical modeling. Unfortunate…
View article: Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I<sub>3</sub><sup>−</sup> in solution
Photoelectron shake-ups as a probe of molecular symmetry: 4d XPS analysis of I<sub>3</sub><sup>−</sup> in solution Open
Accurate XPS simulations reveals the connection between solvent-induced nuclear asymmetry and shake-up intensity in the 4d spectra of I3−.
View article: Ultrafast kinetics of linkage isomerism in Na2[Fe(CN)5NO] aqueous solution revealed by time-resolved photoelectron spectroscopy
Ultrafast kinetics of linkage isomerism in Na2[Fe(CN)5NO] aqueous solution revealed by time-resolved photoelectron spectroscopy Open
The kinetics of ultrafast photoinduced structural changes in linkage isomers is investigated using Na2[Fe(CN)5NO] as a model complex. The buildup of the metastable side-on configuration of the NO ligand, as well as the electronic energy le…
View article: Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy
Light-induced relaxation dynamics of the ferricyanide ion revisited by ultrafast XUV photoelectron spectroscopy Open
The photoexcited ferricyanide undergoes an ultrafast spin crossover followed by Jahn–Teller distortion.
View article: Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling” [J. Chem. Phys. <b>143</b>, 074104 (2015)]
Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling” [J. Chem. Phys. <b>143</b>, 074104 (2015)] Open
First Page
View article: Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems Open
We discuss the system-specific optimization of long-range-separated density functional theory (DFT) for the prediction of electronic properties relevant for a photocatalytic cycle based on an Ir(III) photosensitizer (IrPS). Special attenti…
View article: Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling Open
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due …