Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

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During coupling with carbon dioxide reduction reactions (CO2RR), plastic reforming as an effective alternative anodic reaction to replace oxygen evolution reaction (OER), offers dual benefits of reducing energy consumption and producing valuable chemicals. ...

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 ...

Chemical oxidants applied in water treatment are electrophiles, which preferentially attack sites with higher electron density. This typically results in less efficient oxidative abatement of organic compounds with electronwithdrawing substituents. In this ...

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

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 ...

Electroreduction of nitrate to ammonia provides an interesting pathway for wastewater treatment and valorization. Cu-based catalysts are active for the conversion of NO3− to NO2− but suffer from an inefficient hydrogenation process of NO2−. Herein, CuxO/N- ...

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

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 ...

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Low-temperature plasmas (LTPs) at atmospheric pressure hold great promise for disinfection and sterilization applications. When compared to traditional sterilization technologies like autoclaving, LTPs may offer several benefits, including reduced energy c ...

We consider optimal regimes for algorithm-assisted human decision-making. Such regimes are decision functions of measured pre-treatment variables and, by leveraging natural treatment values, enjoy a superoptimality property whereby they are guaranteed to o ...

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 ...

Aerobic granular sludge (AGS) consists of a microbial consortium that has an important role in wastewater treatment. This study investigates AGS microorganisms cultivated in a laboratory-scale sequencing batch reactor. Metagenomic sequencing was conducted ...

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

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 ...

A general approach to the direct deoxygenative transformation of primary, secondary, and tertiary alcohols has been developed. It undergoes through phosphoranyl radical intermediates generated by the addition of exogenous iodine radical to trivalent alkoxy ...

State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

N-Nitrosamines are potential human carcinogens frequently detected in natural and engineered aquatic systems. This study sheds light on the role of carbonyl compounds in the formation of N-nitrosamines by nitrosation of five secondary amines via different ...

This study aimed to enhance solar disinfection (SODIS) by the photo-Fenton process, operated at natural pH, through the re-utilization of fruit wastes. For this purpose, pure organic acids present in fruits and alimentary wastes were tested and compared wi ...

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

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Solar-driven Plastic Reforming with Co2 Conversion to Value-added Chemicals Using Bifunctional Copper Hydroxide Catalyst

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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

In Situ Synthesis of CuxO/N Doped Graphdiyne with Pyridine N Configuration for Ammonia Production via Nitrate Reduction

New Applications of 1,3,2-Diazaphospholenes in Catalysis

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

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Characterization of low-temperature plasmas generated by dielectric barrier discharges for bacterial inactivation

Optimal regimes for algorithm-assisted human decision-making

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

Microbial genome collection of aerobic granular sludge cultivated in sequencing batch reactors using different carbon source mixtures

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Intra-pin Reaction Rate Measurements in the CROCUS Experimental Reactor

Deoxygenative Transformation of Alcohols via Phosphoranyl Radical from Exogenous Radical Addition

Excited State-Specific CASSCF Theory for the Torsion of Ethylene

Role of Carbonyl Compounds for N-Nitrosamine Formation during Nitrosation: Kinetics and Mechanisms

Acids from fruits generate photoactive Fe-complexes, enhancing solar disinfection of water (SODIS): A systematic study of the novel " fruto-Fenton " process, effective over a wide pH range (4-9)