Accelerating path integral evaluation of equilibrium and kinetic isotope effects

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This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Cyanobacterial blooms occur at increasing frequency and intensity, notably in freshwater. This leads to the introduction of complex mixtures of their products, i.e., cyano-metabolites, to drinking water treatment plants. To assess the fate of cyano-metabol ...

The oxygen isotope compositions of fossil biocalcites, such as foraminifera, bivalves, brachiopods, and belemnites have allowed for reconstructions of sea surface and deep ocean temperatures throughout the Phanerozoic and constitute the most important reco ...

The carbonylation of bio-based dimethyl ether (DME) using ferrierite offers a renewable approach to methyl acetate (MA) production with a potential reduction in carbon emissions. This work showcases the feasibility of employing fluidized-bed reactors in th ...

The two-step electron transfer during bacterial reduction of UVI to UIV is typically accompanied by mass-independent fractionation of the 238U and 235U isotopes, whereby the heavy isotope accumulates in the reduced product. However, the role of the UV inte ...

In response to the need for validating high-fidelity deterministic neutronics solvers capable of providing pin-resolved neutron flux distributions, intra-pin reaction rates measurements were performed in the CROCUS experimental reactor. A specially designe ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

Sorption of mercury (Hg) in soils is suggested to be predominantly associated with organic matter (OM). However, there is a growing collection of research that suggests that clay minerals and oxides are also important solid phases for the sorption of solu ...

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

Rapid and efficient cyclization methods that form structurally novel peptidic macrocycles are of high importance for medicinal chemistry. Herein, we report the first gold(I)-catalyzed macrocyclization of peptide-EBXs (ethynylbenziodoxolones) via C2-Trp C–H ...

The required heating power, P-LH, to access the high confinement regime (H-mode) in tritium containing plasmas is investigated in JET with ITER-like wall at a toroidal magnetic field of B-t = 1.8 T and a plasma current of I-p = 1.7 MA. PLH, also referred t ...

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

Barium zirconium sulfide (BaZrS3) is an earth-abundant and environmentally friendly chalcogenide perovskite with promising properties for various energy conversion applications. Recently, sulfurization of oxide precursors has been suggested as a viable sol ...

The paleoseawater temperature record from the oxygen isotope compositions of fossil foraminifera tests may be biased by up to about 1 degrees C due to grain-boundary diffusion alone, according to isotope exchange experiments on foraminifera tests. The oxyg ...

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Chemical oxidation has been applied in municipal water treatment for more than a century, initially for disinfection. In the early decades, chlorine disinfection was adopted in the fight against waterborne disease. However, the oxidative properties of chlo ...

Bromine radical (Br center dot) has been hypothesized to be a key intermediate of bromate formation during ozonation. Once formed, Br center dot further reacts with ozone to eventually form bromate. However, this reaction competes with the reaction of Br c ...

One of the main challenges hampering the development of kinetic models is the lack of kinetic parameters for many enzymatic reactions. Here, the authors introduce a framework to explore the catalytically optimal operating conditions of any complex enzyme m ...

Accelerating path integral evaluation of equilibrium and kinetic isotope effects

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Oxidation processes and me

Reactivity of Cyanobacteria Metabolites with Ozone: Multicompound Competition Kinetics

Diagenetic isotope exchange in biocalcites for paleoclimate reconstruction

Renewable methyl acetate production from dimethyl ether carbonylation in a fluidized bed reactor

The isotopic signature of U(V) during bacterial reduction

Intra-pin Reaction Rate Measurements in the CROCUS Experimental Reactor

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

Organic matters, but inorganic matters too: column examination of elevated mercury sorption on low organic matter aquifer material using concentrations and stable isotope ratios

Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

The role of isotope mass and transport for H-mode access in tritium containing plasmas at JET with ITER-like wall

Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors

Rapid grain boundary diffusion in foraminifera tests biases paleotemperature records

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Oxidative Water Treatment: The Track Ahead

Reactivity of Bromine Radical with Dissolved Organic Matter Moieties and Monochloramine: Effect on Bromate Formation during Ozonation

Optimal enzyme utilization suggests that concentrations and thermodynamics determine binding mechanisms and enzyme saturations