Thorben Petersen
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Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates
Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals
[ASAP] Computational Investigation of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes
[ASAP] The Role of Adventitious Carbon in Photo-catalytic Nitrogen Fixation by Titania
An artificial intelligence atomic force microscope enabled by machine learning
DOI: 10.1039/C8NR06734A, Paper
An AI-AFM is capable of classification, feature identification, and adaptive experimentation, all without human interference.
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[ASAP] Evidence for a Single Electron Shift in a Lewis Acid–Base Reaction
Mechanistic Studies in Photocatalysis
Lighting the (reaction) path: Photoredox and photocatalysis have recently provided fresh opportunities to expand the potential of organic synthesis. So far, innovation has mainly been driven by the quest for novel reactivities, often at the expense of a thorough mechanistic understanding. But these fields are now entering a more mature phase where the combination of experimental and mechanistic studies will play a dominant role in sustaining further innovation.
Abstract
The fast‐moving fields of photoredox and photocatalysis have recently provided fresh opportunities to expand the potential of synthetic organic chemistry. Advances in light‐mediated processes have mainly been guided so far by empirical findings and the quest for reaction invention. The general perception, however, is that photocatalysis is entering a more mature phase where the combination of experimental and mechanistic studies will play a dominant role in sustaining further innovation. This Review outlines the key mechanistic studies to consider when developing a photochemical process, and the best techniques available for acquiring relevant information. The discussion will use selected case studies to highlight how mechanistic investigations can be instrumental in guiding the invention and development of synthetically useful photocatalytic transformations.
[ASAP] Catalytic Formation of C(sp3)–F Bonds via Heterogeneous Photocatalysis

Recent advances in the sulfonylation of C–H bonds with the insertion of sulfur dioxide
DOI: 10.1039/C8CC07434H, Feature Article
Recent advances in the sulfonylation of C–H bonds with the insertion of sulfur dioxide are summarized. C–H bond sulfonylation under transition metal catalysis or through a radical process has been developed. In some cases, the sulfonylation can be performed under catalyst- and additive-free conditions, or can be facilitated by visible light irradiation. The efficiency is also studied by merging the radical process and metal catalysis.
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Recent developments in heterogeneous photocatalysts for solar-driven overall water splitting
DOI: 10.1039/C8CS00542G, Review Article
Overall water splitting based on particulate photocatalysts is an easily constructed and cost-effective technology for the conversion of abundant solar energy into clean and renewable hydrogen energy on a large scale.
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[ASAP] CO Oxidation over Unsupported Group 11 Metal Catalysts: New Mechanistic Insight from First-Principles
[ASAP] Nitric Oxide Reaction Pathways on Rutile TiO2(110): The Influence of Surface Defects and Reconstructions
[ASAP] Photochemistry of SO2 at the Air–Water Interface: A Source of OH and HOSO Radicals
Fachzeitschriften: Lesen macht empathisch. Echt?
[ASAP] Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110)
Extension of the atom by atom scheme of counterpoise method and presentation of its new advantages
Highlights from Faraday Discussion on Designing Nanoparticle Systems for Catalysis, London, UK, May 2018
DOI: 10.1039/C8CC90324G, Conference Report
The 2018 Faraday Discussion on “Designing Nanoparticle Systems for Catalysis” brought together leading scientists to discuss the current state-of-the-art in the fields of computational chemistry, characterization techniques, and nanomaterial synthesis, and to debate the challenges and opportunities going forward for rational catalyst design.
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Photo‐Electrochemical C−H Bond Activation of Cyclohexane Using a WO3 Photoanode and Visible Light
[ASAP] Combining Wave Function Methods with Density Functional Theory for Excited States
[ASAP] Multireference Approaches for Excited States of Molecules
Surface oxygen vacancy and defect engineering of WO3 for improved visible light photocatalytic performance
DOI: 10.1039/C8CY00994E, Paper
Compared to the pristine WO3, the oxygen vacancy defect levels of the sub-stoichiometric WO3−X narrow the bandgap and promote the separation of photogenerated electron–hole pairs.
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[ASAP] Visible-Light-Mediated Methane Activation for Steam Methane Reforming under Mild Conditions: A Case Study of Rh/TiO2 Catalysts

[ASAP] Direct Visualization of Oxygen Reaction with Paired Hydroxyl on TiO2(110) Surface at 78 K by Atomic Force Microscopy
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach
DOI: 10.1039/C8TA04140G, Communication
Ab initio calculations show that the e–h lifetimes of anatase are several orders of magnitude longer than those of rutile.
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[ASAP] Quantitative Study of Charge Carrier Dynamics in Well-Defined WO3 Nanowires and Nanosheets: Insight into the Crystal Facet Effect in Photocatalysis
[ASAP] Diffusion and Photon-Stimulated Desorption of CO on TiO2(110)
Correction: Gate-tunable interfacial properties of in-plane ML MX2 1T′–2H heterojunctions
DOI: 10.1039/C8TC90116C, Correction
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
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[ASAP] Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

Photoelectrochemical water splitting: an idea heading towards obsolescence?
DOI: 10.1039/C8EE00772A, Opinion
The production of hydrogen from water and sunlight is a way to address the intermittency in renewable energy production, while simultaneously generating a versatile fuel and a valuable chemical feedstock. All approaches to solar hydrogen are, however, no equally promising.
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