Marcus Lundberg
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View article: Effect of a short compulsory course on teachers’ active learning practices
Effect of a short compulsory course on teachers’ active learning practices Open
We investigated the impact that teachers’ participation in a short compulsory course on active learning had on their teaching practice. The course was offered at all departments of a STEM faculty with a total of 516 participants. Evaluatio…
View article: Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy
Electronic Structure of the Complete Series of Gas-Phase Manganese Acetylacetonates by X-ray Absorption Spectroscopy Open
Metal centers in transition metal-ligand complexes occur in a variety of oxidation states causing their redox activity and therefore making them relevant for applications in physics and chemistry. The electronic state of these complexes ca…
View article: The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry
The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry Open
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. Thes…
View article: Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer
Sensitivity of Kβ mainline X-ray emission to structural dynamics in iron photosensitizer Open
The sensitivity of metal K-edge X-ray emission spectroscopy to ultrafast structural dynamics is explained by a multiconfigurational wavefunction model. This provides a new path to interpret spectra of non-equilibrium structures in photoche…
View article: Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites
Two routes to hydrogen evolution for a Co-polypyridyl complex with two open sites Open
Cobalt polypyridyl complexes efficiently catalyze hydrogen evolution in aqueous media and exhibit high stability under reducing conditions. Their stability and activity can be tuned through electronic and steric considerations, but the rat…
View article: Water Oxidation by Pentapyridyl Base Metal Complexes? A Case Study
Water Oxidation by Pentapyridyl Base Metal Complexes? A Case Study Open
The design of molecular water oxidation catalysts (WOCs) requires a rational approach that considers the intermediate steps of the catalytic cycle, including water binding, deprotonation, storage of oxidizing equivalents, O–O bond formatio…
View article: Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy
Approaching the Attosecond Frontier of Dynamics in Matter with the Concept of X-ray Chronoscopy Open
X-ray free electron lasers (XFELs) have provided scientists opportunities to study matter with unprecedented temporal and spatial resolutions. However, access to the attosecond domain (i.e., below 1 femtosecond) remains elusive. Herein, a …
View article: Soft X-ray signatures of cationic manganese–oxo systems, including a high-spin manganese(<scp>v</scp>) complex
Soft X-ray signatures of cationic manganese–oxo systems, including a high-spin manganese(<span>v</span>) complex Open
Limitations in synthesis of high-valent metal–oxo complexes are circumvented by trapping a series of ionic Mn–oxo complexes. One of them is a rare high-spin Mn( v )–oxo, which can serve as a template to identify similar intermediates in ca…
View article: Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers
Effect of 3d/4p Mixing on 1s2p Resonant Inelastic X-ray Scattering: Electronic Structure of Oxo-Bridged Iron Dimers Open
1s2p resonant inelastic X-ray scattering (1s2p RIXS) has proven successful in the determination of the differential orbital covalency (DOC, the amount of metal vs ligand character in each d molecular orbital) of highly covalent centrosymme…
View article: Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework
Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework Open
The MII to MIII oxidation of base metals in a pentapyridyl ligand framework with an exchangeable apical ligand is studied by electrochemistry, XRD and XAS, and interpreted based on DFT calculations.
View article: Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects
Exact semi-classical light–matter interaction operator applied to two-photon processes with strong relativistic effects Open
X-ray processes involve interactions with high-energy photons. For these short wavelengths, the perturbing field cannot be treated as constant, and there is a need to go beyond the electric-dipole approximation. The exact semi-classical li…
View article: Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics
Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics Open
Recently, coherent structural dynamics in the excited state of an iron photosensitizer was observed through oscillations in the intensity of Kα x-ray emission spectroscopy (XES). Understanding the origin of the unexpected sensitivity of co…
View article: Modern quantum chemistry with [Open]Molcas
Modern quantum chemistry with [Open]Molcas Open
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides …
View article: Spin transition in a ferrous chloride complex supported by a pentapyridine ligand
Spin transition in a ferrous chloride complex supported by a pentapyridine ligand Open
Apparent high-spin complex with FeN5Cl coordination sphere exhibits a complete transition to the low-spin state on cooling.
View article: Simulations of valence excited states in coordination complexes reached through hard X-ray scattering
Simulations of valence excited states in coordination complexes reached through hard X-ray scattering Open
Theoretical guide to the valence electronic structure information that can be extracted from hard X-ray scattering experiments.
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: Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions
Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions Open
Electronically excited states play important roles in many chemical reactions and spectroscopic techniques. In quantum chemistry, a common technique to solve excited states is the multiroot Davidson algorithm, but it is not designed for pr…
View article: Cover Feature: Molecular Basis of the Chemiluminescence Mechanism of Luminol (Chem. Eur. J. 20/2019)
Cover Feature: Molecular Basis of the Chemiluminescence Mechanism of Luminol (Chem. Eur. J. 20/2019) Open
Quantum-chemistry determinations of the luminol chemiluminescence mechanism have made it possible to: first, clarify the spin inversion of the reaction; secondly, to determine the concerted nature of the two steps of 3O2 addition and 1N2 e…
View article: Inception of electronic damage of matter by photon-driven post-ionization mechanisms
Inception of electronic damage of matter by photon-driven post-ionization mechanisms Open
“Probe-before-destroy” methodology permitted diffraction and imaging measurements of intact specimens using ultrabright but highly destructive X-ray free-electron laser (XFEL) pulses. The methodology takes advantage of XFEL pulses ultrasho…
View article: Molecular Basis of the Chemiluminescence Mechanism of Luminol
Molecular Basis of the Chemiluminescence Mechanism of Luminol Open
Light emission from luminol is probably one of the most popular chemiluminescence reactions due to its use in forensic science, and has recently displayed promising applications for the treatment of cancer in deep tissues. The mechanism is…
View article: Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex
Resonant inelastic X-ray scattering determination of the electronic structure of oxyhemoglobin and its model complex Open
Significance The electronic structure of the heme oxy-iron center in oxyhemoglobin and oxymyoglobin has been the subject of debate for decades. Various experimental and computational methods have been used to study this system, leading to …