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Erratum: Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction (Chemical Reviews (2020) 120:15 (7152−7218) DOI: 10.1021/acs.chemrev.9b00813) (2021)
Journal Article
Baiz, C. R., Błasiak, B., Bredenbeck, J., Cho, M., Choi, J. H., Corcelli, S. A., …Zanni, M. T. (2021). Erratum: Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction (Chemical Reviews (2020) 120:15 (7152−7218) DOI: 10.1021/acs.chemrev.9b00813). Chemical Reviews, 121(21), 13698. https://doi.org/10.1021/acs.chemrev.1c00758

The authors make the following additions and corrections to the paper, C. Baiz et al., Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction. Chem. Rev. 2020, 120, 7152?7218. 1. The below funding sources should be ad... Read More about Erratum: Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction (Chemical Reviews (2020) 120:15 (7152−7218) DOI: 10.1021/acs.chemrev.9b00813).

Front Cover: Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction (ChemSusChem 22/2021) (2021)
Journal Article
Aygün, M., Guillen‐Soler, M., Vila‐Fungueiriño, J. M., Kurtoglu, A., Chamberlain, T. W., Khlobystov, A. N., & Carmen Gimenez‐Lopez, M. (2021). Front Cover: Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction (ChemSusChem 22/2021). ChemSusChem, 14(22), 4846-4846. https://doi.org/10.1002/cssc.202102198

Kernel Methods for Predicting Yields of Chemical Reactions (2021)
Journal Article
Haywood, A. L., Redshaw, J., Hanson-Heine, M. W., Taylor, A., Brown, A., Mason, A. M., …Hirst, J. D. (2022). Kernel Methods for Predicting Yields of Chemical Reactions. Journal of Chemical Information and Modeling, 62(9), 2077-2092. https://doi.org/10.1021/acs.jcim.1c00699

The use of machine learning methods for the prediction of reaction yield is an emerging area. We demonstrate the applicability of support vector regression (SVR) for predicting reaction yields, using combinatorial data. Molecular descriptors used in... Read More about Kernel Methods for Predicting Yields of Chemical Reactions.

A systematic review and meta-analysis of altered electrophysiological markers of performance monitoring in Obsessive-Compulsive Disorder (OCD), Gilles de la Tourette Syndrome (GTS), Attention-Deficit/Hyperactivity disorder (ADHD) and Autism (2021)
Journal Article
Bellato, A., Norman, L., Idrees, I., Ogawa, C. Y., Waitt, A., Zuccolo, P. F., …Shephard, E. (2021). A systematic review and meta-analysis of altered electrophysiological markers of performance monitoring in Obsessive-Compulsive Disorder (OCD), Gilles de la Tourette Syndrome (GTS), Attention-Deficit/Hyperactivity disorder (ADHD) and Autism. Neuroscience and Biobehavioral Reviews, 131, 964-987. https://doi.org/10.1016/j.neubiorev.2021.10.018

Altered performance monitoring is implicated in obsessive-compulsive disorder (OCD), Gilles de la Tourette syndrome (GTS), attention-deficit/hyperactivity disorder (ADHD) and autism. We conducted a systematic review and meta-analysis of electrophysio... Read More about A systematic review and meta-analysis of altered electrophysiological markers of performance monitoring in Obsessive-Compulsive Disorder (OCD), Gilles de la Tourette Syndrome (GTS), Attention-Deficit/Hyperactivity disorder (ADHD) and Autism.

Green enzymatic synthesis and processing of poly (cis-9,10-epoxy-18-hydroxyoctadecanoic acid) in supercritical carbon dioxide (scCO2) (2021)
Journal Article
Sagnelli, D., Vestri, A., Curia, S., Taresco, V., Santagata, G., Johansson, M. K., & Howdle, S. M. (2021). Green enzymatic synthesis and processing of poly (cis-9,10-epoxy-18-hydroxyoctadecanoic acid) in supercritical carbon dioxide (scCO2). European Polymer Journal, 161, Article 110827. https://doi.org/10.1016/j.eurpolymj.2021.110827

There is significant potential for industrial use of renewables for a wide range of materials demanded by society. Plants, trees and algae are increasingly attracting attention as sustainable sources for functionalised and polymerizable building bloc... Read More about Green enzymatic synthesis and processing of poly (cis-9,10-epoxy-18-hydroxyoctadecanoic acid) in supercritical carbon dioxide (scCO2).

Gaussian process models of potential energy surfaces with boundary optimization (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian process models of potential energy surfaces with boundary optimization. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at a long range, and the crossover distance between this mo... Read More about Gaussian process models of potential energy surfaces with boundary optimization.

Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation (2021)
Journal Article
Broad, J., Preston, S., Wheatley, R. J., & Graham, R. S. (2021). Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation. Journal of Chemical Physics, 155(14), Article 144106. https://doi.org/10.1063/5.0063534

A strategy is outlined to reduce the number of training points required to model intermolecular potentials using Gaussian processes, without reducing accuracy. An asymptotic function is used at long range and the cross-over distance between this mode... Read More about Gaussian Process Models of Potential Energy Surfaces with Boundary Optimisation.

Light-controlled micron-scale molecular motion (2021)
Journal Article
Samperi, M., Bdiri, B., Sleet, C. D., Markus, R., Mallia, A. R., Pérez-García, L., & Amabilino, D. B. (2021). Light-controlled micron-scale molecular motion. Nature Chemistry, 13(12), 1200-1206. https://doi.org/10.1038/s41557-021-00791-2

The micron-scale movement of biomolecules along supramolecular pathways, mastered by nature, is a remarkable system requiring strong yet reversible interactions between components under the action of a suitable stimulus. Responsive microscopic system... Read More about Light-controlled micron-scale molecular motion.

Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis (2021)
Working Paper
Reyt, G., Ramakrishna, P., Salas-Gonzalez, I., Fujita, S., Love, A., Tiemessen, D., …Salt, D. E. Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis

Lignin is a complex polymer precisely deposited in the cell wall of specialised plant cells, where it provides essential cellular functions. Plants coordinate timing, location, abundance and composition of lignin deposition in response to endogenous... Read More about Schengen-pathway controls spatially separated and chemically distinct lignin deposition in the endodermis.

GPhos Ligand Enables Production of Chiral N-Arylamines in a Telescoped Transaminase-Buchwald-Hartwig Amination Cascade in the Presence of Excess Amine Donor (2021)
Journal Article
Heckmann, C. M., & Paradisi, F. (2021). GPhos Ligand Enables Production of Chiral N-Arylamines in a Telescoped Transaminase-Buchwald-Hartwig Amination Cascade in the Presence of Excess Amine Donor. Chemistry - A European Journal, 27(67), 16616-16620. https://doi.org/10.1002/chem.202103472

The combination of biocatalysis and chemocatalysis can be more powerful than either technique alone. However, combining the two is challenging due to typically very different reaction conditions. Herein, chiral N-aryl amines, key features of many act... Read More about GPhos Ligand Enables Production of Chiral N-Arylamines in a Telescoped Transaminase-Buchwald-Hartwig Amination Cascade in the Presence of Excess Amine Donor.

Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes) (2021)
Journal Article
Bürger, M., Ehrhardt, N., Barber, T., Ball, L. T., Namyslo, J. C., Jones, P. G., & Werz, D. B. (2021). Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes). Journal of the American Chemical Society, 143(40), 16796-16803. https://doi.org/10.1021/jacs.1c08689

A phosphine-catalyzed oligomerization of arynes using selenocyanates was developed. The use of JohnPhos as a bulky phosphine is the key to accessing α,ω-bisfunctionalized oligo(ortho-arylenes) with RSe as the substituent at one terminus and CN as the... Read More about Phosphine-Catalyzed Aryne Oligomerization: Direct Access to α,ω-Bisfunctionalized Oligo(ortho-arylenes).

Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging (2021)
Journal Article
Fung, K. L. Y., Skowron, S. T., Allen, C. S., & Khlobystov, A. N. (2021). Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging. Chemical Communications, 57(81), 10628-10631. https://doi.org/10.1039/d1cc03827c

A methodology for measuring activation parameters of a thermally driven chemical reaction by direct imaging and counting reactant molecules has been developed. The method combines the use of single walled carbon nanotubes (SWNTs) as a nano test tube,... Read More about Counting molecules in nano test tubes: a method for determining the activation parameters of thermally driven reactions through direct imaging.

Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates (2021)
Journal Article
Bailie, A. E., & Nortcliffe, A. (2021). Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates. Journal of Chemical Education, 98(10), 3333-3340. https://doi.org/10.1021/acs.jchemed.1c00459

A multistep synthesis of quinolone antibiotic analogues was developed as a laboratory experiment for intermediate/advanced undergraduate students. Students can synthesize a range of desfluoroenoxacin analogues via a five-step sequence. The experiment... Read More about Synthesis of Quinolone Antibiotic Analogues: A Multistep Synthetic Chemistry Experiment for Undergraduates.

Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction (2021)
Journal Article
Aygün, M., Guillen-Soler, M., Manuel Vila-Fungueiriño, J., Kurtoglu, A., Chamberlain, T., Khlobystov, A. N., & del Carmen Gimenez Lopez, M. (2021). Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction. ChemSusChem, 14(22), 4973-4984. https://doi.org/10.1002/cssc.202101236

Catalysts typically lose effectiveness during operation, with much effort invested in stabilising active metal centres to prolong their functional lifetime for as long as possible. In this study palladium nanoparticles (PdNP) supported inside hollow... Read More about Palladium Nanoparticles Hardwired in Carbon Nanoreactors Enable Continually Increasing Electrocatalytic Activity During the Hydrogen Evolution Reaction.

Stereochemistry and Twisted Crystals (2021)
Journal Article
Killalea, C. E., & Amabilino, D. B. (2021). Stereochemistry and Twisted Crystals. Israel Journal of Chemistry, 61(9-10), 629-644. https://doi.org/10.1002/ijch.202100063

This review article discusses a link between stereochemistry and structural and morphological chirality. We present the remarkably frequent, but less often reported, growth of twisted crystals and discuss the reasons for their formation and ways to f... Read More about Stereochemistry and Twisted Crystals.

A ring of grids: a giant spin-crossover cluster (2021)
Journal Article
Shiga, T., Tachibana, M., Sagayama, H., Kumai, R., Newton, G. N., Oshio, H., & Nihei, M. (2021). A ring of grids: a giant spin-crossover cluster. Chemical Communications, 57(79), 10162-10165. https://doi.org/10.1039/d1cc04346c

Mononuclear and icosanuclear spin-crossover complexes, [FeII(HL)2](BF4)2(1) and [FeII 20(L)24](BF4)16(2), were synthesized using an asymmetric multidentate ligand (HL).1has a bis-chelate structure with two protonated ligands, while2has a ring-shape s... Read More about A ring of grids: a giant spin-crossover cluster.

Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity (2021)
Journal Article
Howie, R. A., Elliott, L. D., Kayal, S., Sun, X. Z., Hanson-Heine, M. W., Hunter, J., …George, M. W. (2021). Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity. Organic Process Research and Development, 25(9), 2052-2059. https://doi.org/10.1021/acs.oprd.1c00089

Combining continuous photochemistry and flow reactions in high-temperature/high-pressure water has enabled us to integrate a multistep sequence into a single process with a reduction in reaction time to 24 h in batch. At the same time, applying this... Read More about Integrated Multistep Photochemical and Thermal Continuous Flow Reactions: Production of Bicyclic Lactones with Kilogram Productivity.