Chemical Models Publications

One class classification as a practical approach for accelerating p–p co-crystal discovery

Vriza, A., Canaj, A. B., Vismara, R., Kershaw Cook, L. J., Manning, T. D., Gaultois, M. W., Wood, P.A., Kurlin, V., Berry, N., Dyer, M.S. and Rosseinsky, M. J. Chem. Sci., 2021,12, 1702-1719 DOI: 10.1039/d0sc04263c

Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds

Dunning Jr., T., Xu, L. T., Cooper, D. L., & Karadakov, P. B. J. Phys. Chem. A2021, 125, 10, 2021–2050 DOI: 10.1021/acs.jpca.0c10472

High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene

Pramudya, Y., Bonakala, S., Antypov, D., Bhatt, P. M., Shkurenko, A., Eddaoudi, M., Rosseinsky, M.J. and Dyer, M. S. (2020) PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 22(40), 23073-23082. DOI: 10.1039/d0cp03790g

Differential guest location by host dynamics enhances propylene/propane separation in a metal-organic framework

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

Katsoulidis, A., Antypov, D., Whitehead, G., Carrington, E., Adams, D., Berry, N., Darling, G., Dyer, M.S. and Rosseinsky, M. (2019) Nature, 565(7738), 213. DOI: 10.1038/s41586-018-0820-9

AWZ1066S, a highly specific anti-Wolbachia drug candidate for a short-course treatment of filariasis

Hong, W D, Benayoud, F, Nixon, G L, Ford, L, Johnston, K L, Clare, Rl H, Cassidy, A, Cook, D A N, Siu, A, Shiotani, M, Webborn, P J H, Kavanagh, S, Aljayyoussi, G, Murphy, E, Steven, A, Archer, J, Struever, D, Frohberger, S J, Ehrens, A, Huebner, M P, Hoerauf, A, Roberts, A P, Hubbard, A T M, Tate, E W, Serwa, R A, Leung, S C, Qie, L, Berry, N G, Gusovsky, F, Hemingway, J, Turner, J D, Taylor, M J, Ward, S A and O'Neill, P M (2019) PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 116(4), 1414-1419. DOI: 10.1073/pnas.1816585116

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

Fatayer, S., Schuler, B., Steurer, W., Scivetti, I., Repp, J., Gross, L., Persson, M. and Meyer, G. (2018) Nature Nanotechnology, 13, 376-380. DOI: 10.1038/s41565-018-0087-1

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

Back to: Department of Chemistry