One class classification as a practical approach for accelerating p–p co-crystal discovery
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Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds
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High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene
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Antypov, D., Shkurenko, A., Bhatt, P. M., Belmabkhout, Y., Adil, K., Cadiau, A., Suyetin, M., Eddaoudi, M., Rosseinsky, M.J. and Dyer, M. S. (2020) Nature Communications, 11(1). DOI: 10.1038/s41467-020-19207-9
The Earth Mover’s Distance as a Metric for the Space of Inorganic Compositions
Hargreaves, C. J., Dyer, M. S., Gaultois, M. W., Kurlin, V. A., & Rosseinsky, M. J. (2020) Chemistry of Materials, 32(24), 10610-10620. DOI: 10.1021/acs.chemmater.0c03381
Hydration of a 2D Supramolecular Assembly: Bitartrate on Cu(110)
Lin, C., Darling, G. R., Forster, M., McBride, F., Massey, A., & Hodgson, A. (2020) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 142(32), 13814-13822. DOI: 10.1021/jacs.0c04747
Are multicentre bond indices and related quantities reliable predictors of excited-state aromaticity?
Ponec, R., Cooper, D. L., & Karadakov, P. B. (2020) MOLECULES, 25(20) DOI: 10.3390/molecules25204791
On the Largest Possible Mobility of Molecular Semiconductors and How to Achieve It
Nematiaram, T., Padula, D., Landi, A., & Troisi, A. (2020) ADVANCED FUNCTIONAL MATERIALS, 30(30). DOI: 10.1002/adfm.202001906
Formation of Linear Water Chains on Ni(110)
Nikki Gerrard, Kallum Mistry, George R. Darling, and Andrew Hodgson J. Phys. Chem. Lett. 2020, 11, 2121−2126 DOI: 10.1021/acs.jpclett.0c00407
Chemical control of structure and guest uptake by a conformationally mobile porous material
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AWZ1066S, a highly specific anti-Wolbachia drug candidate for a short-course treatment of filariasis
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Industrial scale high-throughput screening delivers multiple fast acting macrofilaricides
Clare, R. H., Bardelle, C., Harper, P., Hong, W. D., Borjesson, U., Johnston, K. L., Collier, M., Myhill, L., Cassidy, A., Plant, D., Plant, H., Clark, R., Cook, D. A.N., Steven, A., Archer, J., McGillan, P., Charoensutthivarakul, S., Bibby, J., Sharma, R., Nixon, G. L., Slatko, B. E., Cantin, L., Wu, B., Turner, J., Ford, L., Rich, K., Wigglesworth, M., Berry, N. G., O'Neill, P. M. , Taylor, M. J. and Ward, S. A. (2019). Industrial scale high-throughput screening delivers multiple fast acting macrofilaricides. NATURE COMMUNICATIONS, 10. DOI: 10.1038/s41467-018-07826-2
Combining electronic and structural features in machine learning models to predict organic solar cells properties
Padula, D., Simpson, J. D., & Troisi, A. (2019) MATERIALS HORIZONS, 6(2), 343-349. DOI: 10.1039/c8mh01135d
Singlet fission molecules among known compounds: finding a few needles in a haystack
Padula, D., Omar, O. H., Nematiaram, T., & Troisi, A. (2019) Energy and Environmental Science, 12(8), 2412-2416. DOI: 10.1039/c9ee01508f
Reorganization energy upon charging a single molecule on an insulator measured by atomic force microscopy
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Ice nucleation on a corrugated surface
Lin, C., Corem, G., Godsi, O., Alexandrowicz, G., Darling, G., & Hodgson, A. (2018) Journal of the American Chemical Society, 140(46), 15804-15811. DOI: 10.1021/jacs.8b08796
Magnetic shielding, aromaticity, antiaromaticity and bonding in the low-lying electronic states of S2N2
Karadakov, P. B., Al-Yassiri, M. A. H., & Cooper, D. L. (2018) Chemistry: A European Journal, 24(63), 16791-16803. DOI: 10.1002/chem.201804292
Two-Dimensional Wetting of a Stepped Copper Surface
C. Lin, N. Avidor, G. Corem, O. Godsi, G. Alexandrowicz, G. R. Darling and A. Hodgson (2018) Phys. Rev. Lett. 120, 076101 DOI: 10.1103/PhysRevLett.120.076101
Accelerated discovery of two crystal structure types in a complex inorganic phase field
Collins, C., Dyer, M. S., Pitcher, M. J., Whitehead, G. F. S., Zanella, M., Mandal, P., Claridge, J. B., Darling, G. R. and Rosseinsky, M. J. (2017) Nature, 546(7657), 280-284. DOI: 10.1038/nature22374
A map of high-mobility molecular semiconductors
Fratini, S., Ciuchi, S., Mayou, D., de laissardiere, G. T., & Troisi, A. (2017) NATURE MATERIALS, 16(10), 998-1002. DOI: 10.1038/NMAT4970
Chiral segregation driven by a dynamical response of the adsorption footprint to the local adsorption environment: bitartrate on Cu(110)
G. R. Darling, M. Forster, C. Lin, N. Liu, R. Raval and A. Hodgson. 2017 Phys.Chem.Chem.Phys., 19, 7617 DOI: 10.1039/c7cp00622e
Regimes of Exciton Transport in Molecular Crystals in the Presence of Dynamic Disorder
Arago, J., & Troisi, A. (2016) ADVANCED FUNCTIONAL MATERIALS, 26(14), 2316-2325. DOI: 10.1002/adfm.201503888
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