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Research Output

  • 107 Article
  • 6 Chapter (peer-reviewed)
  • 2 Comment/debate
  • 1 Literature review
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Article
2020
Open Access

The influence of substituent position on the excited state dynamics operating in 4-, 5- and 6-hydroxyindole

Crane, S. W., Ghafur, O., Saalbach, L., Paterson, M. J. & Townsend, D., Jan 2020, In : Chemical Physics Letters. 738, 136870.

Research output: Contribution to journalArticle

The role of the natural transition orbital density in the S0 → S1 and S0 → S2 transitions of fulvene with next generation QTAIM

Wang, L., Azizi, A., Xu, T., Filatov, M., Kirk, S. R., Paterson, M. J. & Jenkins, S., 4 May 2020, In : Chemical Physics Letters. 751, 137556.

Research output: Contribution to journalArticle

2019

A systematic construction of configuration interaction wavefunctions in the complete CI space

Prentice, A. W., Coe, J. P. & Paterson, M. J., 28 Oct 2019, In : The Journal of Chemical Physics. 151, 16, 14 p., 164112.

Research output: Contribution to journalArticle

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33 Downloads (Pure)

One- and Two-Photon Induced Photochemistry of Fe(CO)5: Insights from Coupled Cluster Response Theory

Malcomson, T., McKinlay, R. G. & Paterson, M. J., Sep 2019, In : ChemPhotoChem. 3, 9, p. 825-832 8 p.

Research output: Contribution to journalArticle

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Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules: Excited State Photochemical Reaction Path from Benzene to Benzvalene

Malcomson, T., Azizi, A., Momen, R., Xu, T., Kirk, S. R., Paterson, M. J. & Jenkins, S., 26 Sep 2019, In : Journal of Physical Chemistry A. 123, 38, p. 8254-8264 11 p.

Research output: Contribution to journalArticle

Targeted photoredox catalysis in cancer cells

Huang, H., Banerjee, S., Qiu, K., Zhang, P., Blacque, O., Malcomson, T., Paterson, M. J., Clarkson, G. J., Staniforth, M., Stavros, V. G., Gasser, G., Chao, H. & Sadler, P. J., 23 Sep 2019, In : Nature Chemistry. 11, p. 1041-1048 8 p.

Research output: Contribution to journalArticle

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Vacuum ultraviolet excited state dynamics of small amides

Larsen, M. A. B., Sølling, T. I., Forbes, R., Boguslavskiy, A. E., Makhija, V., Veyrinas, K., Lausten, R., Stolow, A., Zawadzki, M. M., Saalbach, L., Kotsina, N., Paterson, M. J. & Townsend, D., 7 Feb 2019, In : The Journal of Chemical Physics. 150, 5, 054301.

Research output: Contribution to journalArticle

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44 Downloads (Pure)
2018

Development of spin-orbit coupling for stochastic configuration interaction techniques

Murphy, P., Coe, J. P. & Paterson, M. J., 5 Mar 2018, In : Journal of Computational Chemistry. 39, 6, p. 319-327 9 p.

Research output: Contribution to journalArticle

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Metformin selectively targets redox control of complex I energy transduction

Cameron, A. R., Logie, L., Patel, K., Erhardt, S., Bacon, S., Middleton, P., Harthill, J., Forteath, C., Coats, J. T., Kerr, C., Curry, H., Stewart, D., Sakamoto, K., Repiščák, P., Paterson, M. J., Hassinen, I., McDougall, G. J. & Rena, G., 2018, In : Redox Biology. 14, p. 187-197 11 p.

Research output: Contribution to journalArticle

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38 Downloads (Pure)

Targetable mechanical properties by switching between self-sorting and co-assembly with in situ formed tripodal ketoenamine supramolecular hydrogels

Foster, J. S., Prentice, A. W., Forgan, R. S., Paterson, M. J. & Lloyd, G. O., Aug 2018, In : ChemNanoMat. 4, 8, p. 853-859 7 p.

Research output: Contribution to journalArticle

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22 Downloads (Pure)
2017

Intramolecular Nitrofuran Diels-Alder reactions: extremely substituent-tolerant cycloadditions from asynchronous transition states

Cowie, T. Y., Veguillas Hernando, M., Rae, R. L., Rougé, M., Zurek, J. M., Prentice, A. W., Paterson, M. J. & Bebbington, M. W. P., 7 Jul 2017, In : Journal of Organic Chemistry. 82, 13, p. 6656-6670 15 p.

Research output: Contribution to journalArticle

Open Access
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21 Downloads (Pure)
15 Downloads (Pure)

Organoiridium Photosensitizers Induce Specific Oxidative Attack on Proteins within Cancer Cells

Zhang, P., Chiu, C. K. C., Huang, H., Lam, Y. P. Y., Habtemariam, A., Malcomson, T., Paterson, M. J., Clarkson, G. J., O'Connor, P. B., Chao, H. & Sadler, P. J., 20 Nov 2017, In : Angewandte Chemie International Edition. 56, 47, p. 14898-14902 5 p.

Research output: Contribution to journalArticle

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30 Downloads (Pure)

Polymer-Supported Photosensitizers for Oxidative Organic Transformations in Flow and Under Visible Light Irradiation

Tobin, J., McCabe, T., Prentice, A., Holzer, S., Lloyd, G. O., Paterson, M. J., Arrighi, V., Cormack, P. & Vilela, F., 7 Jul 2017, In : ACS Catalysis. 7, 7, p. 4602–4612 11 p.

Research output: Contribution to journalArticle

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Open Access
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10 Downloads (Pure)

Template-Free Hierarchical Self-Assembly of a Pyrene Derivative into Supramolecular Nanorods

El Idrissi, M., Teat, S. J., Corvini, P., Paterson, M. J., Dalgarno, S. J. & Shahgaldian, P., 11 Feb 2017, In : Chemical Communications. 53, 12, p. 1973-1976 4 p.

Research output: Contribution to journalArticle

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18 Downloads (Pure)
2016

Bis-Calix[4]arenes: From Ligand Design to the Directed Assembly of a Metal–Organic Trigonal Antiprism

Coletta, M., McLellan, R., Murphy, P., Leube, B. T., Sanz, S., Clowes, R., Gagnon, K. J., Teat, S. J., Cooper, A. I., Paterson, M. J., Brechin, E. K. & Dalgarno, S. J., 20 Jun 2016, In : Chemistry - A European Journal. 22, 26, p. 8791–8795 5 p.

Research output: Contribution to journalArticle

Open Access
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27 Downloads (Pure)

Computational Study of the Interactions between Benzene and Crystalline Ice Ih: Ground and Excited States

Sharma, D., Sameera, W. M. C., Andersson, S., Nyman, G. & Paterson, M. J., 15 Dec 2016, In : ChemPhysChem. 17, 24, p. 4079-4089 11 p.

Research output: Contribution to journalArticle

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14 Downloads (Pure)

Excited-State Dynamics of a Two-Photon-Activatable Ruthenium Prodrug

Greenough, S. E., Horbury, M. D., Smith, N. A., Sadler, P. J., Paterson, M. J. & Stavros, V. G., 18 Jan 2016, In : ChemPhysChem. 17, 2, p. 221-224 4 p.

Research output: Contribution to journalArticle

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50 Downloads (Pure)

General Force-Field Parameterization Scheme for Molecular Dynamics Simulations of Conjugated Materials in Solution

Wildman, J., Repiscak, P., Paterson, M. J. & Galbraith, I., 9 Aug 2016, In : Journal of Chemical Theory and Computation. 12, 8, p. 3813–3824 12 p.

Research output: Contribution to journalArticle

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Observation of multi-channel non-adiabatic dynamics in aniline derivatives using time-resolved photoelectron imaging

Zawadzki, M. M., Candelaresi, M., Saalbach, L., Crane, S. W., Paterson, M. J. & Townsend, D., 1 Dec 2016, In : Faraday Discussions. 194, p. 185-208 24 p.

Research output: Contribution to journalArticle

Open-shell systems investigated with Monte Carlo configuration interaction

Coe, J. & Paterson, M. J., Oct 2016, In : International Journal of Quantum Chemistry. 116, p. 1772-1782 11 p.

Research output: Contribution to journalArticle

Open Access
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20 Downloads (Pure)

Positronic molecule calculations using Monte Carlo Configuration Interaction

Coe, J. & Paterson, M. J., Feb 2016, In : Chemical Physics Letters. 645, p. 106-111 6 p.

Research output: Contribution to journalArticle

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34 Downloads (Pure)

Self-trapping and excited state absorption in fluorene homo-polymer and copolymers with benzothiadiazole and tri-phenylamine

Denis, J-C., Ruseckas, A., Hedley, G. J., Matheson, A. B., Paterson, M. J., Turnbull, G. A., Samuel, I. & Galbraith, I., 21 Aug 2016, In : Physical Chemistry Chemical Physics. 18, 31, p. 21937-21948 12 p.

Research output: Contribution to journalArticle

Open Access
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The role of novel Rydberg-valence behaviour in the non-adiabatic dynamics of tertiary aliphatic amines

Thompson, J. O. F., Klein, L. B., Sølling, T. I., Paterson, M. J. & Townsend, D., 1 Mar 2016, In : Chemical Science. 7, 3, p. 1826-1839 14 p.

Research output: Contribution to journalArticle

Open Access
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Open Access
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170 Downloads (Pure)

Ultrafast relaxation dynamics of electronically excited piperidine: ionization signatures of Rydberg/valence evolution

Klein, L. B., Thompson, J. O. F., Crane, S., Saalbach, L., Sølling, T. I., Paterson, M. J. & Townsend, D., 28 Sep 2016, In : Physical Chemistry Chemical Physics. 18, 36, p. 25070-25079 10 p.

Research output: Contribution to journalArticle

Open Access
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21 Downloads (Pure)
2015

Crossed McMurry coupling reactions for porphycenic macrocycles: Non-statistical selectivity and rationalisation

Cowie, T. Y., Kennedy, L., Zurek, J. M., Paterson, M. J. & Bebbington, M. W. P., 2015, In : European Journal of Organic Chemistry. 2015, 17, p. 3818-3823

Research output: Contribution to journalArticle

Open Access
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234 Downloads (Pure)

Excited electronic states of MnO4−: Challenges for wavefunction and density functional response theories

Almeida, N. M. S., Mckinlay, R. G. & Paterson, M. J., 13 Jan 2015, In : Chemical Physics. 446, p. 86-91 6 p.

Research output: Contribution to journalArticle

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Excited States of the Nickel Carbonyls Ni(CO) and Ni(CO)4: Challenging Molecules for Electronic Structure Theory

McKinlay, R. G., Almeida, N. M. D. S., Coe, J. & Paterson, M. J., Oct 2015, In : Journal of Physical Chemistry A. 119, 39, p. 10076-10083 8 p.

Research output: Contribution to journalArticle

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Gelation Landscape Engineering Using a Multi-Reaction Supramolecular Hydrogelator System

Foster, J., Zurek, J. M., Almeida, N. M. D. S., Hendriksen, W. E., le Sage, V. A. A., Lakshminarayanan, V., Thompson, A. L., Banerjee, R., Eelkema, R., Mulvana, H., Paterson, M. J., van Esch, J. H. & Lloyd, G. O., 18 Nov 2015, In : Journal of the American Chemical Society. 137, 45, p. 14236–14239 4 p.

Research output: Contribution to journalArticle

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Ground and excited states of naphthalene-water (naphtha-W-6) clusters: a computational study

Sharma, D. & Paterson, M. J., 2015, In : RSC Advances. 5, 36, p. 28281-28291 11 p.

Research output: Contribution to journalArticle

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Investigating Multireference Character and Correlation in Quantum Chemistry

Coe, J. P. & Paterson, M. J., 8 Sep 2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4189-4196 8 p.

Research output: Contribution to journalArticle

Open Access
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171 Downloads (Pure)
Open Access
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33 Downloads (Pure)

Time-resolved photoionization spectroscopy of mixed Rydberg-valence states: indole case study

Zawadzki, M. M., Thompson, J. O. F., Burgess, E. A., Paterson, M. J. & Townsend, D., 2015, In : Physical Chemistry Chemical Physics. 17, 40, p. 26659-26669 11 p.

Research output: Contribution to journalArticle

Open Access
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21 Downloads (Pure)

Torsional motion of the chromophore catechol following the absorption of ultraviolet light

Young, J. D., Staniforth, M., Paterson, M. J. & Stavros, V. G., 12 Jun 2015, In : Physical Review Letters. 114, 23, 5 p., 233001.

Research output: Contribution to journalArticle

Open Access
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32 Downloads (Pure)

Toward understanding of the lower rim binding preferences of calix[4]arene

Murphy, P., McKinlay, R. G., Dalgarno, S. J. & Paterson, M. J., 4 Jun 2015, In : Journal of Physical Chemistry A. 119, 22, p. 5804-5815 12 p.

Research output: Contribution to journalArticle

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35 Downloads (Pure)

Ultraviolet relaxation dynamics of aniline, N, N-dimethylaniline and 3,5-dimethylaniline at 250 nm

Thompson, J. O. F., Saalbach, L., Crane, S. W., Paterson, M. J. & Townsend, D., 21 Mar 2015, In : Journal of Chemical Physics. 142, 11, p. 114309

Research output: Contribution to journalArticle

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318 Downloads (Pure)
2014
75 Downloads (Pure)
Open Access
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49 Downloads (Pure)

Biomolecular Mode of Action of Metformin in Relation to Its Copper Binding Properties

Repiscak, P., Erhardt, S., Rena, G. & Paterson, M. J., 4 Feb 2014, In : Biochemistry. 53, 4, p. 787-795 9 p.

Research output: Contribution to journalArticle

Open Access
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226 Downloads (Pure)

Characterising a configuration interaction excited state using natural transition geminals

Coe, J. & Paterson, M. J., 19 Mar 2014, In : Molecular Physics. 112, 5-6, p. 733-739 7 p.

Research output: Contribution to journalArticle

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Elucidating the ring inversion mechanism(s) for biscalixarenes

Murphy, P., Dalgarno, S. J. & Paterson, M. J., 11 Sep 2014, In : Journal of Physical Chemistry A. 118, 36, p. 7986-8001 16 p.

Research output: Contribution to journalArticle

Open Access
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31 Downloads (Pure)

Excited states of porphyrin and porphycene aggregates: Computational insights

Bergendahl, L. T. & Paterson, M. J., 15 Jul 2014, In : Computational and Theoretical Chemistry. 1040, p. 274-286 13 p.

Research output: Contribution to journalArticle

On the linear and non-linear electronic spectroscopy of chlorophylls: a computational study

Graczyk, A., Zurek, J. M. & Paterson, M. J., 2014, In : Photochemical and Photobiological Sciences. 13, 1, p. 103-111 9 p.

Research output: Contribution to journalArticle

Open Access
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Relaxation dynamics of photoexcited resorcinol: internal conversion versus H atom tunnelling

Young, J. D., Staniforth, M., Chatterley, A. S., Paterson, M. J., Roberts, G. M. & Stavros, V. G., 2014, In : Physical Chemistry Chemical Physics. 16, 2, p. 550-562 13 p.

Research output: Contribution to journalArticle

Open Access
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212 Downloads (Pure)
Open Access
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28 Downloads (Pure)

Ultrafast photo-induced ligand solvolysis of cis-[Ru(bipyridine)(2)(nicotinamide)(2)](2+): experimental and theoretical insight into its photoactivation mechanism

Greenough, S. E., Roberts, G. M., Smith, N. A., Horbury, M. D., McKinlay, R. G., Zurek, J. M., Paterson, M. J., Sadler, P. J. & Stavros, V. G., 2014, In : Physical Chemistry Chemical Physics. 16, 36, p. 19141-19155 15 p.

Research output: Contribution to journalArticle

Open Access
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Unusual structure-energy correlations in intramolecular Diels–Alder reaction transition states

Żurek, J., Rae, R., Paterson, M. & Bebbington, M., 1 Oct 2014, In : Molecules. 19, 10, p. 15535-15545 11 p.

Research output: Contribution to journalArticle

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