Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer

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Iron-exchanged zeolites are industrial heterogeneous catalysts deployed to remediate anthropogenic emissions of both nitrous oxide (N2O) and nitrogen oxides (NOx = NO + NO2). Despite the extensive scientific attention received, limited knowledge is availab ...

Multi-physical transport processes on multiple scales occur in electrochemical devices and components for CO2 electroreduction. These complex coupled transport processes determine the local environment in the catalyst layer and subsequently also the reacti ...

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 ...

Renewable energy sources offer a promising solution for mitigating sustainability and CO2 emissions-related issues due to their vast energy generation capacity. They enable hydrogen production via water electrolysis, as well as carbon capture and utilizati ...

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

In this work, two novel well-defined Cu (I) complexes of a Schiff base ligand are described. For this purpose, N, N '-bis (trans-cinnamaldehyde) ethylenediimine [C20H20N2] (L) and Cu (I) complex of the type [CuC20H20N2)PPh3Cl] (C1) and [Cu(C20H20N2)PPh3Br] ...

Catalytic hydrogenations are important and widely applied processes for the reduction of organic compounds both in academic laboratories and in industry. To perform these reactions in sustainable and practical manner, the development and applicability of n ...

Copper-catalyzed cycloalkane oxidation using H2O2 as an oxidant was investigated under mild conditions. The copper catalysts studied in this work ranged from commercially-available copper(II) salts to copper(II) complexes containing polypyridyl ligands. Va ...

ABCG2 is an ATP-binding cassette transporter that exports a wide range of xenobiotic compounds and has been recognized as a contributing factor for multidrug resistance in cancer cells. Substrate and inhibitor interactions with ABCG2 have been extensively ...

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

Carbon-carbon bond cleavage mechanisms play a key role in the selective deconstruction of alkanes and polyolefins. Here, we show that the product distribution, which encompasses carbon range and formation of unsaturated and isomerization products, serves a ...

The immobilization of molecular catalysts imposes spatial constraints on their active site. We reveal that in bifunctional catalysis such constraints can also be utilized as an appealing handle to boost intrinsic activity through judicious control of the a ...

Lignans, in spite of their structural diversity, are all biosynthetically derived from coniferyl alcohol. We report herein a divergent synthesis of lignans from biomass-derived monolignols in a short synthetic sequence. Blue LED irradiation of a dichlorome ...

Sirtuin 5 (SIRT5) is a protein lysine deacylase enzyme that regulates diverse biology by hydrolyzing epsilon-N-carboxyacyllysine posttranslational modifications in the cell. Inhibition of SIRT5 has been linked to potential treatment of several cancers but ...

Electrochemical CO2 reduction (eCO2RR) towards value-added chemicals, powered by renewable electricity, is a promising technology for storing the intermittent renewable energy in the form of chemical bonds. Among the various products of eCO2RR, multi-carbo ...

Methane (CH4) has the prospective of becoming one of the major energy carriers for heavy-duty mobility, but its catalytic abatement remains a challenge. CH4 abatement reaction pathways were analyzed using targeted periodic lean/rich oscillations, which res ...

The conversion of intermittent renewable energy resources in the form of chemical bond, such as hydrogen production from electrochemical water splitting, is a promising way to satisfy the future global energy demand and address the environmental issues. Th ...

Synthesis gas production through the catalytic reverse water-gas shift (RWGS) reaction is an attractive option for the conversion of CO2 to fuels. Many metal-based catalysts have been introduced for this reaction in order to provide high activity, CO selec ...

The generation of catalyst design tools is important for developing both economically and environmentally friendly reactions. This thesis focuses on the use and development of such a tool, molecular volcano plots, which have the ability to estimate catalyt ...

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 ...

Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer

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The simultaneous Selective Catalytic Reduction of N2O and NO over Fe-exchanged zeolites

Multi-Scale Modeling of Electrochemical CO2 Reduction

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

Tailoring nanocatalysts and reaction interfaces for water- and CO2-electrolysis

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

New Cu (I) complexes as catalyst for "click" reaction: An experimental and computational study

A general and robust Ni-based nanocatalyst for selective hydrogenation reactions at low temperature and pressure

Cycloalkane Oxidation Catalyzed by Copper-based Catalysts with H2O2 under Mild Conditions

Structural Basis of the Allosteric Inhibition of Human ABCG2 by Nanobodies

Computational Studies for the Design of Metalloenzyme Mimics

Mechanistic classification and benchmarking of polyolefin depolymerization over silica-alumina-based catalysts

Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts

Taming the radical cation intermediate enabled one-step access to structurally diverse lignans

Investigation of Carboxylic Acid Isosteres and Prodrugs for Inhibition of the Human SIRT5 Lysine Deacylase Enzyme

Active sites on copper-based catalysts for electrochemical CO2 reduction selectively to C2+ products

Experimental and modeling-based analysis of reaction pathways on catalysts for natural gas engines under periodic lean/rich oscillations

Atomic Level Insights of Non-Noble Metal Catalysts for the Oxygen Evolution Reaction

Recent progress in syngas production via catalytic CO2 hydrogenation reaction

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

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