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Photoionization from the Xe 4d orbitals of XeF2 (2021)
Journal Article
Forbes, R., Hockett, P., Powis, I., Bozek, J. D., Holland, D. M., & Pratt, S. T. (2021). Photoionization from the Xe 4d orbitals of XeF2. Journal of Chemical Physics, 155(19), Article 194301. https://doi.org/10.1063/5.0068530

We present a comparison of the photoionization dynamics of the 4d shell of XeF2 from threshold to 250 eV to those of the prototypical 4d shell of atomic Xe. The new experimental data include spin-orbit and ligand-field-resolved partial cross sections... Read More about Photoionization from the Xe 4d orbitals of XeF2.

Nitro to amine reductions using aqueous flow catalysis under ambient conditions (2021)
Journal Article
Yaghmaei, M., Lanterna, A. E., & Scaiano, J. C. (2021). Nitro to amine reductions using aqueous flow catalysis under ambient conditions. iScience, 24(12), Article 103472. https://doi.org/10.1016/j.isci.2021.103472

A catalyst based on Pd on glass wool (Pd@GW) shows exceptional performance and durability for the reduction of nitrobenzene to aniline at room temperature and ambient pressure in aqueous solutions. The reaction is performed in a flow system and compl... Read More about Nitro to amine reductions using aqueous flow catalysis under ambient conditions.

Influence of Vibrational Excitation and Nuclear Dynamics in Multiphoton Photoelectron Circular Dichroism of Fenchone (2021)
Journal Article
Singh, D. P., Thompson, J. O. F., Reid, K. L., & Powis, I. (2021). Influence of Vibrational Excitation and Nuclear Dynamics in Multiphoton Photoelectron Circular Dichroism of Fenchone. Journal of Physical Chemistry Letters, 12(46), 11438-11443. https://doi.org/10.1021/acs.jpclett.1c03231

We report photoelectron circular dichroism of S-(+)-fenchone enantiomers recorded with state-state vibrational level resolution using picosecond laser (2 + 1) resonance enhanced multiphoton ionization via 3s and 3p Rydberg intermediate states. The 3p... Read More about Influence of Vibrational Excitation and Nuclear Dynamics in Multiphoton Photoelectron Circular Dichroism of Fenchone.

Exploring the Role of Cluster Formation in UiO Family Hf Metal-Organic Frameworks with in Situ X-ray Pair Distribution Function Analysis (2021)
Journal Article
Firth, F. C., Gaultois, M. W., Wu, Y., Stratford, J. M., Keeble, D. S., Grey, C. P., & Cliffe, M. J. (2021). Exploring the Role of Cluster Formation in UiO Family Hf Metal-Organic Frameworks with in Situ X-ray Pair Distribution Function Analysis. Journal of the American Chemical Society, 143(47), 19668-19683. https://doi.org/10.1021/jacs.1c06990

The structures of Zr and Hf metal-organic frameworks (MOFs) are very sensitive to small changes in synthetic conditions. One key difference affecting the structure of UiO MOF phases is the shape and nuclearity of Zr or Hf metal clusters acting as nod... Read More about Exploring the Role of Cluster Formation in UiO Family Hf Metal-Organic Frameworks with in Situ X-ray Pair Distribution Function Analysis.

Near-infrared PbS quantum dots functionalized with affibodies and ZnPP for targeted imaging and therapeutic applications (2021)
Journal Article
Al-Ani, A. W., Zamberlan, F., Ferreira, L., Bradshaw, T. D., Thomas, N. R., & Turyanska, L. (2021). Near-infrared PbS quantum dots functionalized with affibodies and ZnPP for targeted imaging and therapeutic applications. Nano Express, 2(4), Article 040005. https://doi.org/10.1088/2632-959x/ac33b8

We report a new theranostic device based on lead sulfide quantum dots (PbS QDs) with optical emission in the near infrared wavelength range decorated with affibodies (small 6.5 kDa protein-based antibody replacements) specific to the cancer biomarker... Read More about Near-infrared PbS quantum dots functionalized with affibodies and ZnPP for targeted imaging and therapeutic applications.

Visible light-driven conjunctive olefination (2021)
Journal Article
Filippini, D., & Silvi, M. (2022). Visible light-driven conjunctive olefination. Nature Chemistry, 14(1), 66-70. https://doi.org/10.1038/s41557-021-00807-x

Carboxylic acids and aldehydes are ubiquitous in chemistry and are native functionalities in many bioactive molecules and natural products. As such, a general cross-coupling process that involves these partners would open new avenues to achieve molec... Read More about Visible light-driven conjunctive olefination.

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.