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  1. Verification of a National Emission Inventory and Influence of On-road Vehicle Manufacturer-Level Emissions

    Davison, J., Rose, R. A., Farren, N. J., Wagner, R. L., Murrells, T. P. & Carslaw, D. C., 19 Mar 2021, (E-pub ahead of print)

    Article in Environmental Science and Technology

  2. Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another

    Galbraith, J. M., Shaik, S., Danovich, D., Braïda, B., Wu, W., Hiberty, P., Cooper, D. L., Karadakov, P. B. & Dunning, Jr., T. H., 18 Nov 2021, (E-pub ahead of print)

    Comment/debate in JOURNAL OF CHEMICAL EDUCATION

  3. Using Purely Sinusoidal Voltammetry for Rapid Inference of Surface-Confined Electrochemical Reaction Parameters

    Lloyd-Laney, H. O., Yates, N. D. J., Robinson, M. J., Hewson, A. R., Firth, J. D., Elton, D. M., Zhang, J., Bond, A. M., Parkin, A. & Gavaghan, D. J., 8 Jan 2021, (E-pub ahead of print)

    Article in Analytical Chemistry

  4. Unexpected Formation of Organic Siloxanes alongside Ethylphenols in the Catalytic Hydrogenation of Waste Enzymatic Lignin

    Feng, S., Liu, X., Fan, J., Hu, C. & Clark, J. H., 18 May 2021, (E-pub ahead of print)

    Article in Advanced Energy and Sustainability Research

  5. Triggering a transient organo-gelation system in a chemically active solvent

    Chevigny, R., Schirmer, J., Piras, C. C., Johansson, A., Kalenius, E., Smith, D. K., Pettersson, M., Sitsanidis, E. & Nissinen, M., 15 Sep 2021, (E-pub ahead of print)

    Article in Chemical communications

  6. Translating area-based conservation pledges into efficient biodiversity protection outcomes

    Cunningham, C., Crick, H. Q. P., Morecroft, M. D., Thomas, C. D. & Beale, C. M., 7 Sep 2021, (E-pub ahead of print)

    Article in Communications Biology

  7. The preservation of ancient DNA in archaeological fish bone

    Ferrari, G., Cuevas, A., Gondek-Wyrozemska, A. T., Ballantyne, R., Kersten, O., Pálsdóttir, A. H., van der Jagt, I., Hufthammer, A. K., Ystgaard, I., Wickler, S., Bigelow, G. F., Harland, J., Nicholson, R., Orton, D., Clavel, B., Boessenkool, S., Barrett, J. H. & Star, B., 9 Jan 2021, (E-pub ahead of print)

    Article in Journal of archaeological science

  8. The mechanism of SARS-CoV-2 nucleocapsid protein recognition by the human 14-3-3 proteins

    Tugaeva, K. V., E D P Hawkins, D., L R Smith, J., Bayfield, O. W., Ker, D-S., Sysoev, A. A., Klychnikov, O. I., Antson, A. A. & Sluchanko, N. N., 5 Feb 2021, (E-pub ahead of print)

    Article in Journal of Molecular Biology

  9. The development of non-hydrolysable oligosaccharide activity-based inactivators for endoglycanases: a case study on a-1,6 mannanases

    Schröder, S. P., Offen, W. A., Males, A., Jin, Y., Boer, C. D., Enotarpi, J., Marino, L., van der Marel, G. A., Florea, B. I., Codée, J. D. C., Overkleeft, H. S. & Davies, G. J., 21 May 2021, (E-pub ahead of print)

    Article in Chemistry A European Journal

  10. The Role of Dynamical Electron Correlation in the Differences inBonding Between CaAlH3 and MgAlH3

    Penotti, F. E., Cooper, D. L. & Karadakov, P. B., 4 May 2021, (E-pub ahead of print)

    Article in Journal of Physical Chemistry A

  11. The Molecular Basis of Sulfosugar Selectivity in Sulfoglycolysis

    Sharma, M., Abayakoon, P., Epa, R., Jin, Y., Lingford, J. P., Shimada, T., Nakano, M., Mui, J. W-Y., Akira Ishihama, Goddard-Borger, E. D., Davies, G. J. & Williams, S. J., 23 Feb 2021, (E-pub ahead of print)

    Article in ACS Central Science

  12. The Impact of the Counterion in the Performance of Ionic Hydrotropes

    Abranches, D. O., Benfica, J., Soares, B., Ana M, F., Sintra, T. E., Shimizu, S. & Coutinho, J. A. P., 17 Feb 2021, (E-pub ahead of print)

    Article in Chemical Communications

  13. Temperature dependence of sorption

    Shimizu, S. & Matubayasi, N., 9 Sep 2021, (E-pub ahead of print)

    Article in Langmuir

  14. Sulfoglycolysis: catabolic pathways for metabolism of sulfoquinovose

    Snow, A. J. D., Burchill, L., Sharma, M., Davies, G. J. & J.Williams, S., 24 Nov 2021, (E-pub ahead of print)

    Review article in Chemical Society Reviews

  15. Substrate anchoring and flexibility reduction in CYP153AM.aq leads to highly improved activity towards octanoic acid

    Grogan, G. J., Rowlinson, B., Sharma, M., Zukic, E., Hauer, B., Rapp, L., Marques, S. & Damborsky, J., 24 Feb 2021, (E-pub ahead of print)

    Article in ACS Catalysis

  16. Steric and Electronic Effects on the 1H Hyperpolarisation of Substituted Pyridazines by Signal Amplification by Reversible Exchange

    Rayner, P. J., Burns, M., Fear, E. & Duckett, S. B., 17 Mar 2021, (E-pub ahead of print)

    Article in MAGNETIC RESONANCE IN CHEMISTRY

  17. Spatial and Temporal Diffusion-Control of Dynamic Multi-Domain Self-Assembled Gels

    Schlichter, L., Piras, C. C. & Smith, D. K., 8 Feb 2021, (E-pub ahead of print)

    Article in Chemical Science

  18. Self-Propelling Hybrid Gels Incorporating an Active Self-Assembled Low-Molecular-Weight Gelator

    Piras, C. C. & Smith, D. K., 2 Aug 2021, (E-pub ahead of print)

    Article in Chemistry : A European Journal

  19. Selectivity of Rh⋅⋅⋅H−C Binding in a σ-Alkane Complex Controlled by the Secondary Microenvironment in the Solid State

    Furfari, S. K., Tegner, B. E., Burnage, A. L., Doyle, L. R., Bukvic, A. J., Macgregor, S. A. & Weller, A. S., 12 Jan 2021, (E-pub ahead of print)

    Article in Chemistry : A European Journal

  20. Secreted pectin monooxygenases drive plant infection by pathogenic oomycetes

    Sabbadin, F., Urresti, S., Henrissat, B., Avrova, A. O., Welsh, L. R. J., Lindley, P., Csukai, M., Squires, J. N., Walton, P. H., Davies, G. J., Bruce, N. C., Whisson, S. C. & McQueen Mason, S. J., 13 Aug 2021, (E-pub ahead of print)

    Article in Science

  21. Rhodium Indenyl NHC and Fluorenyl-Tethered NHC Half-Sandwich Complexes: Synthesis, Structures and Applications in the Catalytic C−H Borylation of Arenes and Alkanes

    Evans, K. J., Morton, P. A., Luz, C., Miller, C., Raine, O., Lynam, J. M. & Mansell, S. M., 18 Nov 2021, (E-pub ahead of print)

    Article in Chemistry - A European Journal

  22. Real-time magnetic resonance imaging: mechanics of oral and facial function

    Kennerley, A. J., Mitchell, D. A., Sebald, A. & Watson, I., 25 Oct 2021, (E-pub ahead of print)

    Article in British Journal of Oral and Maxillofacial Surgery

  23. RTEII: A new high-resolution (0.1° × 0.1°) road transport emission inventory for India of 74 speciated NMVOCs, CO, NOx, NH3, CH4, CO2, PM2.5 reveals massive overestimation of NOx and CO and missing nitromethane emissions by existing inventories

    Hakkim, H., Kumar, A., Annadate, S., Sinha, B. & Sinha, V., 20 Jun 2021, (E-pub ahead of print)

    Article in Atmospheric Environment: X

  24. Quantitative assessment of nitrous oxide levels in room air of operation theaters and recovery area: An observational study

    Puri, GD., Meena, S. C., Sinha, V., Hazarika, A., Hakkim, H., Kumar, A., Kajal, K. & Dogra, N., 9 Oct 2021, (E-pub ahead of print)

    Article in Indian Journal of Occupational and Environmental Medicine

  25. Pyrene Tags for the Detection of Carbohydrates by Label-Assisted Laser Desorption/Ionisation Mass Spectrometry**

    Hauser, J. R., Bergström, E. T., Kulak, A. N., Warriner, S. L., Thomas-Oates, J. & Bon, R. S., 4 Jan 2021, (E-pub ahead of print)

    Article in Chembiochem

  26. Probing wintertime air pollution sources in the Indo-Gangetic Plain through 52 hydrocarbons measured rarely at Delhi & Mohali

    Kumar, A., Hakkim, H., Ghude, S. D. & Sinha, V., 18 Aug 2021, (E-pub ahead of print)

    Article in Science of the Total Environment

  27. Polymer chemistry applications of Cyrene™ and its derivative Cygnet 0.0 as safer replacements for polar aprotic solvents

    Milescu, R., Zhenova, A. S., Vastano, M., Gammons, R. J., Clark, J. H., McElroy, R. & Pellis, A., 4 Jul 2021, (E-pub ahead of print)

    Article in ChemSusChem

  28. Phylodynamic analysis of an emergent Mycobacterium bovis outbreak in an area with no previously known wildlife infections

    Rossi, G., Crispell, J., Brough, T., Lycett, S., White, P. C. L., Allen, A., Ellis, R., Gordon, S., Harwood, R., Palkopoulou, E., Presho, E., Skuce, R., Smith, G. & Kao, R., 1 Nov 2021, (E-pub ahead of print)

    Article in Journal of Applied Ecology

  29. Photodegradation of Riboflavin under Alkaline Conditions: What Can Gas-Phase Photolysis Tell Us about What Happens in Solution?

    Wong, N., Rhodes, C. & Dessent, C. E. H., 3 Oct 2021, (E-pub ahead of print)

    Article in MOLECULES

  30. Parahydrogen-induced polarization of amino acids

    Pravdivtsev, A., Buntkowsky, G., Duckett, S. B., Koptyug, I. & Hövener, J-B., 13 Aug 2021, (E-pub ahead of print)

    Article in Angewandte Chemie International Edition

  31. Multitasking in the gut: X-ray structure of a multidomain BbgIII from Bifidobacterium bifidum offers possible explanations for its alternative functions

    Moroz, O. V., Blagova, E., Lebedev, A. A., Rodríguez, F. S., Rigden, D. J., Tams, J. W., Wilting, R., Vester, J. K., Longhin, E., Hansen, G. H., Krogh, K. B. R. M., Pache, R. A., Davies, G. J. & Wilson, K. S., 18 Nov 2021, (E-pub ahead of print)

    Article in Acta Crystallographica Section D: Structural Biology

  32. Mapping the protonation states of the histidine brace in an AA10 lytic polysaccharide monooxygenase using CW-EPR spectroscopy and DFT calculations

    Lindley, P. J., Parkin, A., Davies, G. J. & Walton, P. H., 4 Nov 2021, (E-pub ahead of print)

    Article in FARADAY DISCUSSIONS

  33. Magnetic shielding paints an accurate and easy-to-visualize portrait of aromaticity

    Karadakov, P. B. & VanVeller, B., 27 Aug 2021, (E-pub ahead of print)

    Article in Chemical communications

  34. Investigating István Mayer’s “improved” definitions of bond orders and free valence for correlated singlet-state wave functions

    Cooper, D. L., Ponec, R. & Karadakov, P. B., 29 Jan 2021, (E-pub ahead of print)

    Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

  35. Inverting the stereoselectivity of an NADH-dependent imine reductase variant

    Stockinger, P., Borlinghaus, N., Sharma, M., Aberle, B., Grogan, G. J., Pleiss, J. & Nestl, B., 8 Oct 2021, (E-pub ahead of print)

    Article in ChemCatChem

  36. Intermediate-spin iron(IV)-oxido species with record reactivity

    Comba, P., Nunn, G., Scherz, F. & Walton, P. H., 8 Nov 2021, (E-pub ahead of print)

    Article in FARADAY DISCUSSIONS

  37. Insights into air pollution chemistry and sulphate formation from nitrous acid (HONO) measurements during haze events in Beijing

    Bloss, W. J., Kramer, L., Crilley, L. R., Vu, T., Harrison, R. M., Shi, Z., Lee, J. D., Squires, F. A., Whalley, L. K., Slater, E., Woodward-Massey, R., Ye, C., Heard, D. E., Tong, S., Hou, S., Sun, Y., Xu, J., Wei, L. & Fu, P., 21 Sep 2021, (E-pub ahead of print)

    Article in FARADAY DISCUSSIONS

  38. Improving the dialogue between public health and ecosystem science on antimicrobial resistance

    Iossa, G. & White, P. C. L., 12 May 2021, (E-pub ahead of print)

    Article in Oikos

  39. Hyperpolarisation of weakly binding N-heterocycles using Signal Amplification by Reversible Exchange

    Rayner, P. J., Gillions, J., Hannibal, V., John, R. O. & Duckett, S. B., 23 Mar 2021, (E-pub ahead of print)

    Article in Chemical Science

  40. Highly selective conversion of phenol to cyclohexanol over increased acidity on the Ru/Nb2O5-nC18PA catalysts in biphasic system under mild condition

    Zhan, J., Hu, R., Luo, X., Zhang, C., Luo, G., Fan, J., Clark, J. H. & Zhang, S., 13 Dec 2021, (E-pub ahead of print)

    Article in Green Chemistry

  41. Gridded 1 km × 1 km emission inventory for paddy stubble burning emissions over north-west India constrained by measured emission factors of 77 VOCs and district-wise crop yield data

    Kumar, A., Hakkim, H., Sinha, B. & Sinha, V., 27 May 2021, (E-pub ahead of print)

    Article in Science of the Total Environment

  42. From unavoidable food waste to advanced biomaterials: microfibrilated lignocellulose production by microwave-assisted hydrothermal treatment of cassava peel and almond hull

    Sulaeman, A. P., Gao, Y., Dugmore, T., Remón, J. & Matharu, A. S., 28 Jun 2021, (E-pub ahead of print)

    Article in Cellulose

  43. Ferromagnetism in two-dimensional CrTe2epitaxial films down to a few atomic layers

    Sun, Y., Yan, P., Ning, J., Zhang, X., Zhao, Y., Gao, Q., Kanagaraj, M., Zhang, K., Li, J., Lu, X., Yan, Y., Li, Y., Xu, Y. & He, L., 23 Mar 2021, (E-pub ahead of print)

    Article in RSC Advances

  44. Exploring the hyperpolarisation of EGTA-based ligands using SABRE

    Tickner, B., Borozdina, Y., Duckett, S. B. & Angelovski, G., 22 Jan 2021, (E-pub ahead of print)

    Article in Dalton Transactions

  45. Estimating person-to-person variability in VOC emissions from personal care products used during showering

    Yeoman, A. M., Shaw, M. & Lewis, A. C., 22 Feb 2021, (E-pub ahead of print)

    Article in Indoor air

  46. Electrical conductivity of beech sawdust using graphite catalytic coating: unlocking the microwave-assisted thermolysis efficiency of lignocellulosic biomass

    Bouxin, F., Fan, J., Budarin, V. L. & Clark, J. H., 28 Jun 2021, (E-pub ahead of print)

    Article in Sustainable Energy & Fuels

  47. Effect of sodium bicarbonate solution on methyltrimethoxysilane-derived silica aerogels dried at ambient pressure

    Liu, Y., Han, X., Kuerbanjiang, B., Lazarov, V. K. & Šiller, L., 1 Mar 2021, (E-pub ahead of print)

    Article in Frontiers of Chemical Science and Engineering

  48. Design, Synthesis and Structural Analysis of Glucocerebrosidase Imaging Agents

    Rowland, R. J., Chen, Y., Breen, I., Wu, L., Offen, W. A., Beenakker, T., Su, Q., van den Nieuwendijk, A. M. C. H., Aerts, J. M. F. G., Artola, M., Overkleeft, H. S. & Davies, G. J., 29 Oct 2021, (E-pub ahead of print)

    Article in Chemistry : A European Journal

  49. Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent β-L-Arabinofuranosidase Inhibitor

    McGregor, N. G. S., Coines, J., Borlandelli, V., Amaki, S., Artola, M., Nin‐Hill, A., Linzel, D., Yamada, C., Arakawa, T., Ishiwata, A., Ito, Y., van der Marel, G. A., Codée, J. D. C., Fushinobu, S., Overkleeft, H. S., Rovira, C. & Davies, G. J., 2 Feb 2021, (E-pub ahead of print)

    Article in Angewandte Chemie International Edition

  50. Coping and adaptation in response to environmental and climatic stressors in Caribbean coastal communities

    Touza, J. M., Lacambra, C., Kiss, A. M., Amboage, R. M., Sierra, P., Solan, M., Godbold, J. A., Spencer, T. & White, P. C. L., 29 Jul 2021, (E-pub ahead of print)

    Article in Environmental Management

  51. Cooperativity in micellar solubilization

    Shimizu, S. & Matubayasi, N., 30 Mar 2021, (E-pub ahead of print)

    Article in Physical Chemistry Chemical Physics

  52. Computational mechanistic study in organometallic catalysis: Why prediction is still a challenge

    Fey, N. & Lynam, J. M., 23 Nov 2021, (E-pub ahead of print)

    Article in Wiley Interdisciplinary Reviews: Computational Molecular Science

  53. Combining steady state and temperature jump IR spectroscopy to investigate the allosteric effects of ligand binding to dsDNA

    Hunt, N. T. & McLeish, T. C., 7 Jul 2021, (E-pub ahead of print)

    Article in Physical Chemistry Chemical Physics

  54. Cluster expansion and vertex substitution pathways in nickel germanide Zintl clusters

    Townrow, O. P. E., Weller, A. & Goicoechea, J. M., 22 Jun 2021, (E-pub ahead of print)

    Article in Chemical communications

  55. Chromoselective Photocatalysis Enables Stereocomplementary Biocatalytic Pathways

    Grogan, G. J., Mielke, T., Cartwright, J. L., Kroutil, W., Schmermund, L., Bierbaumer, S., Winkler, C., Reischauer, S., Pieber, B., Kara, S., Edwards, L. & Diaz-Rodriguez, A., 2 Feb 2021, (E-pub ahead of print)

    Article in Angewandte Chemie International Edition

  56. Chiral titanium(IV) and vanadium(V) salen complexes as catalysts for carbon dioxide and epoxide coupling reactions

    Kuznetsova, S. A., Gorodishch, I. V., Gak, A. S., Zherebtsova, V. V., Gerasimov, I. S., Medvedev, M. G., Kitaeva, D. K., Khakina, E. A., North, M. & Belokon, Y. N., 13 Jan 2021, (E-pub ahead of print)

    Article in Tetrahedron

  57. Bone Marrow Remodelling Supports Hematopoiesis in Response to Immune Thrombocytopenia Progression

    Herd, O., Rani, G. F., Hewitson, J. P., Hogg, K., Stone, A., Cooper, N., Kent, D. G., Genever, P. & Hitchcock, I. S., 24 Aug 2021, (E-pub ahead of print)

    Article in Blood Advances

  58. Biocatalytic Aromaticity-Breaking Epoxidation of Naphthalene

    Grogan, G. J., Whitwood, A. C., Zhang, W., Li, H., Younes, S., Gomez de Santos, P., Tieves, F., Pabst, M., Alcalde, M. & Hollmann, F., 12 Feb 2021, (E-pub ahead of print)

    Article in ACS Catalysis

  59. As nice as π: aromatic reactions activated by π‐coordination to transition metals

    Williams, L., Bhonoah, Y., Wilkinson, L. A. & Walton, J., 7 Jan 2021, (E-pub ahead of print)

    Article in Chemistry : A European Journal

  60. Aromaticity reversals and their effect on bonding in the low-lying electronic states of cyclooctatetraene

    Karadakov, P. B. & Preston, N., 22 Oct 2021, (E-pub ahead of print)

    Article in Physical chemistry chemical physics : PCCP

  61. Antibiotic-functionalized Gold Nanoparticles for the Detection of Active β-lactamases

    Miller, L. M., Simmons, M., Silver, C., Krauss, T. F., Thomas, G. H., Johnson, S. D. & Duhme-Klair, A-K., 13 Dec 2021, (E-pub ahead of print)

    Article in Nanoscale Advances

  62. Activity-based protein profiling of retaining α-amylases in complex biological samples

    Chen, Y., Armstrong, Z., Artola, M., Florea, B. I., Kuo, C-L., de Boer, C., Rasmussen, M. S., Hachem, M. A., van der Marel, G. A., Codée, J. D. C., Aerts, J. M. F. G., Davies, G. J. & Overkleeft, H. S., 26 Jan 2021, (E-pub ahead of print)

    Article in Journal of the American Chemical Society

  63. Activity and substrate specificity of lytic polysaccharide monooxygenases: An ATR FTIR-based sensitive assay tested on a novel species from Pseudomonas putida

    Serra, I., Piccinini, D., Paradisi, A., Ciano, L., Bellei, M., Bortolotti, C. A., Battistuzzi, G., Sola, M., Walton, P. H. & Di Rocco, G., 11 Dec 2021, (E-pub ahead of print)

    Article in Protein science

  64. A tale of two bioconjugations: pH controlled divergent reactivity of protein a-oxo aldehydes in competing a-oxo-Mannich and catalyst-free aldol ligations

    Keenan, T., Spears, R., Akkad, S., Mahon, C. S., Hatton, N., Walton, J., Noble, A., Yates, N., Baumann, C. G., Parkin, A., Signoret, N. Y. M. & Fascione, M. A., 9 Nov 2021, (E-pub ahead of print)

    Article in ACS Chemical Biology

  65. A recombineering pipeline to clone large and complex genes in Chlamydomonas

    Emrich-Mills, T. Z., Yates, G., Barrett, J., Girr, P., Grouneva, I., Lau, C. S., Walker, C. E., Kwok, T. K., Davey, J. W., Johnson, M. P. & Mackinder, L., 2 Feb 2021, (E-pub ahead of print)

    Article in The Plant Cell

  66. A new index to assess the air quality impact of urban tree plantation

    Datta, S., Sharma, A., Parkar, V., Hakkim, H., Kumar, A., Chauhan, A., Tomar, S. S. & Sinha, B., 15 Oct 2021, (E-pub ahead of print)

    Article in Urban Climate

  67. A multi-task deep learning neural network for predicting flammability-related properties from molecular structures

    Yang, A., Su, Y., Wang, Z., Jin, S., Ren, J., Zhang, X., Shen, W. & Clark, J. H., 19 May 2021, (E-pub ahead of print)

    Article in Green Chemistry

  68. A biomass-derived metal-free catalyst doped with phosphorus for highly efficient and selective oxidation of furfural into maleic acid

    Zhang, H., Wang, S., Zhang, H., Clark, J. H. & Cao, F., 19 Jan 2021, (E-pub ahead of print)

    Article in Green Chemistry

  69. A Thiol-Mediated Three-Step Ring Expansion Cascade for the Conversion of Indoles into Functionalized Quinolines

    Inprung, N., James, M. J., Taylor, R. J. K. & Unsworth, W. P., 1 Mar 2021, (E-pub ahead of print)

    Article in Organic letters

  70. A Series of Crystallographically Characterized Linear and Branched s- Alkane Complexes of Rhodium: From Propane to 3-Methylpentane

    Weller, A. & Bukvic, A., 26 Mar 2021, (E-pub ahead of print)

    Article in Journal of the American Chemical Society