Results 131 to 140 of about 1,061,074 (328)

Preface from the Guest Editor of Special Issue "Quantum-Chemical Modeling and Design of Chelate and Macrocyclic Metal Complexes". [PDF]

Int J Mol Sci, 2020
Mikhailov OV.
europepmc   +1 more source

Modeling Stochastic Chemical Kinetics on Quantum Computers

The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical reaction network and its kinetics due to the exponential scaling of its possible states with the number of reacting species.
Kabengele, Tilas, Lokare, Yash M., Marston, J. B., Rubenstein, Brenda M.   +3 more
openaire   +2 more sources

Backbone Heterojunction Photocatalysts for Efficient Sacrificial Hydrogen Production

Advanced Functional Materials, EarlyView.
Herein, a ‘single‐component’ organic semiconductor photocatalyst is presented in which a molecular donor is bonded to a polymer acceptor. The resultant material demonstrates exceptional photocatalytic activity for hydrogen evolution in aqueous triethylamine with an outstanding external quantum efficiency of 38% at 420 nm.
Richard J. Lyons, Rhys J. Bourhill, Ewan McQueen, Sam D. Harding, Krzysztof Pawlak, Thomas Fellowes, Harry W. Capps, Alexander J. Cowan, Andrew I. Cooper, Adrian M. Gardner, Martijn A. Zwijnenburg, Reiner Sebastian Sprick   +11 more
wiley   +1 more source

The catalytic effect of graphene oxide with varying degrees of oxidation with respect to the water dissociation reaction on bipolar membranes

Chimica Techno Acta
The article presents the results of a study on the catalytic activity in the water dissociation reaction and the chemical structure of oxidized graphene samples with various degrees of oxidation.
Denis Bondarev, Alexander Bespalov, Victor Zabolotsky   +2 more
doaj   +1 more source

Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions.

Journal of the American Chemical Society, 2017
F. Himo
semanticscholar   +1 more source

Mechanochemistry‐Assisted Solvent‐Free Supramolecular Engineering for Atomic‐Layered Carbon Nitride Nanosheets with Enhanced Photocatalytic Hydrogen Evolution

Advanced Functional Materials, EarlyView.
A solvent‐free mechanochemistry‐enabled supramolecular engineering strategy is developed to directly synthesize covalent‐interconnected two‐dimensional atomic‐layered carbon nitride nanosheets photocatalyst, bypassing conventional top‐down exfoliation requirements.
Fanglei Yao, Jingwen Sun, Huiru Duan, Yongsheng Fu, Jin Wang, Liming Dai, Jingsan Xu, Junwu Zhu   +7 more
wiley   +1 more source

DFT Quantum-Chemical Modeling Molecular Structures of Cobalt Macrocyclic Complexes with Porphyrazine or Its Benzo-Derivatives and Two Oxygen Acido Ligands. [PDF]

Int J Mol Sci, 2020
Mikhailov OV, Chachkov DV.
europepmc   +1 more source

Supraparticles Composed of Graphitic Carbon Nitride Nanoparticles and Silica‐Supported Horseradish Peroxidase as Customizable Hybrid Catalysts for Photo‐Biocatalytic Cascade Reactions in Continuous Flow

Advanced Functional Materials, EarlyView.
Herein presented supraparticles combine the nanoparticulate photocatalyst graphitic carbon nitride with the enzyme horseradish peroxidase, which is immobilized on silica nanoparticles. In an optimized compatibility range, both catalysts operate effectively within the hybrid supraparticles and catalyze a cascade reaction consisting of the photocatalytic
Bettina Herbig, Egzon Cermjani, Doris Hanselmann, Johannes Prieschl, Angelika Schmitt, Michael S. Moritz, Christian Papp, Greta Nölke, Stefano Di Fiore, Christoph Deckers, Thomas H. Rehm, Susanne Wintzheimer   +11 more
wiley   +1 more source

Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis. [PDF]

J Mol Struct, 2020
Venkateshan M, Muthu M, Suresh J, Ranjith Kumar R.   +3 more
europepmc   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source