Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions

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The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

Over the past twenty years, photochemical transformations have gained in importance in organic chemistry. Indeed, the development of photocatalysts has allowed the use of visible light as an energy source for chemical transformations. More specifically, ph ...

Knudsen flow experiments and its interpretation in terms of adsorption/desorption kinetics as well as quantitative uptake on substrates of interest is presented together with the description of critical design parameters of the Knudsen Flow Reactor (KFR). ...

Examples for applications of nitrous oxide in organic synthesis remain rare up until today. First mayor contributions of our group were published in 2012, when nitrous oxide was successfully captured by N-heterocyclic carbenes. Subsequent studies investiga ...

: We report femtosecond Fe K-edge absorption (XAS) and nonresonant X-ray emission (XES) spectra of ferric cytochrome C (Cyt c) upon excitation of the haem (>300 nm) or mixed excitation of the haem and tryptophan (

The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...

The spin waves in single crystals of the layered van der Waals antiferromagnet CoPS3 have been measured using inelastic neutron scattering. The data show four distinct spin wave branches with large (>14 meV) energy gaps at the Brillouin zone center indicat ...

Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...

Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...

Ultrafast optical-domain spectroscopies allow to monitor in real time the motion of nuclei in molecules. Achieving element-selectivity had to await the advent of time resolved X-ray spectroscopy, which is now commonly carried at X-ray free electron lasers. ...

Superoxide radicals (O-2(center dot-)) have been suggested as an important chain carrier in the radical chain reaction that promotes ozone (O-3) decomposition to hydroxyl radicals ((OH)-O-center dot) during ozonation. However, due to the difficulty in meas ...

Exposing a molecule to an intense light pulse can create a nonstationary quantum state, thus launching correlated dynamics of electrons and nuclei. Although much had been achieved in the understanding of fundamental physics behind the electron-nuclear inte ...

Structure determination of amorphous materials remains challenging, owing to the disorder inherent to these materials. Nuclear magnetic resonance (NMR) powder crystallography is a powerful method to determine the structure of molecular solids, but disorder ...

Photocatalytic applications play an essential role in the search for alternative energy sources and environmental decontamination techniques. It is of fundamental interest to understand on a molecular level the aqueous solid/liquid interface, where photoca ...

PurposeIn this study, we aimed to measure the apparent diffusion coefficients (ADCs) of major phosphorous metabolites in the human calf muscle at 7 T with a diffusion-weighted (DW)-STEAM sequence.MethodsA DW-STEAM sequence with bipolar gradients was implem ...

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating the vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the thawed Gaussia ...

The development of radical-based remote C(sp3)-H functionalizations of redox-active alcohol derivatives, oxidative cycloaddition and rearrangement transformations under visible light photocatalysis constitute the basis of this thesis. The first chapter des ...

Alkynes are found in a multitude of natural or synthetic bioactive compounds. In addition to the capacity of these chemical motifs to impact the physicochemical properties of a molecule of interest, the well-established reactivity of alkynes makes them ide ...

This study focuses on the effects of ozonation on the optical and photochemical properties of dissolved organic matter (DOM). Upon ozonation, a decrease in light absorption properties of DOM was observed concomitantly with a large increase in singlet oxyge ...

Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions

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Spin wave spectra of single crystal CoPS3

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Apparent diffusion coefficients of 31P metabolites in the human calf muscle at 7 T

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Isotope Effects on the Electronic Spectra of Ammonia from Ab Initio Semiclassical Dynamics

Development of remote C-H bond functionalization of redox-active alcohol derivatives and oxidative transformations under photoredox catalysis

Hypervalent Iodine: New Reagents and Functionalization of Peptides

Optical properties and photochemical production of hydroxyl radical and singlet oxygen after ozonation of dissolved organic matter