Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

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Mitigation of undesired byproducts from ozonation of dissolved organic matter (DOM) such as aldehydes and ketones is currently hampered by limited knowledge of their precursors and formation pathways. Here, the stable oxygen isotope composition of H2O2 for ...

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Surface processes alter the water stable isotope signal of the surface snow after deposition. However, it remains an open question to which extent surface post-depositional processes should be considered when inferring past climate information from ice cor ...

Knowledge of oxygen diffusion in garnet is crucial for a correct interpretation of oxygen isotope signatures in natural samples. A series of experiments was undertaken to determine the diffusivity of oxygen in garnet, which remains poorly constrained. The ...

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

PurposeThe aims of this multicentre retrospective study of locally advanced head and neck cancer (LAHNC) treated with definitive radiotherapy were to (1) identify positron emission tomography (PET)-F-18-fluorodeoxyglucose (F-18-FDG) parameters correlated w ...

Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...

The intrinsic structures of biomolecules in the gas phase may not reflect their native solution geometries. Microsolvation of the molecules bridges the two environments, enabling a tracking of molecular structural changes upon hydration at the atomistic le ...

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

Disinfection processes such as chlorination, chloramination, and ozonation are a crucial measure to provide safe drinking water because they effectively inactivate pathogenic microorganisms. However, these processes can also lead to the formation of harmfu ...

Several finite element models of the morphology of WC-10 wt.% Co were employed to reproduce the build-up of thermal residual stresses as well as the phase specific strain during loading-unloading in compression. The different models differ only in their ge ...

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Linear and nonlinear spectroscopy techniques are widely used to study numerous important chemical and physical processes. However, the interpretation of these experimental spectra often becomes very complicated because a particular spectrum constitutes a m ...

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

[Fe]-hydrogenase, one of three types of hydrogenases, activates molecular hydrogen. Here, using DFT computations, we examine the electronic elements governing the binding of small ligands to a recently synthesized [Fe]-hydrogenase biomimic. Computed reacti ...

Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...

Herein we present a theoretical investigation of the hyperfine coupling constants (HFCCs) on the inner-sphere water molecules of Gd(H2O)(8) and different Gd-III-based magnetic resonance imaging contrast agents such as Gd(DOTA)(H2O), [Gd(DTPA)(H2 ...

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

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Finite element modeling of the WC-10 wt.% Co thermal stresses: Build-up and phase specific strain response during cyclic loading

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Evaluation and analysis of vibrationally resolved electronic spectra with ab initio semiclassical dynamics

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Electronic Elements Governing the Binding of Small Molecules to a [Fe]-hydrogenase Mimic

Accurate bond dissociation energy of water determined by triple-resonance vibrational spectroscopy and ab initio calculations

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Hyperfine Coupling Constants on Inner-Sphere Water Molecules of Gd-III-Based MRI Contrast Agents

Assessment of Intra- and Intermolecular Effects by Computational NMR