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Research Output 2002 2019

  • 105 Article
  • 6 Chapter (peer-reviewed)
  • 1 Literature review
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Article
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

Open Access
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Wave functions
configuration interaction
central processing units
Neon
Potential energy surfaces

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

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

Photochemical reactions
Quantum theory
stress tensors
Benzene
Excited states

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

NAD
Catalysis
Cells
Coenzymes
Photodynamic therapy

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., 19 Oct 2019, In : Chemical Physics Letters. 136870.

Research output: Contribution to journalArticle

Quantum chemistry
Molecular beams
Vapor pressure
Excited states
Desorption

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

Open Access
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Dimethylformamide
Vacuum
Amides
Photoelectron Spectroscopy
Amines
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

Open Access
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configuration interaction
orbits
atoms
molecules
relativistic effects

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

Open Access
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Metformin
Oxidation-Reduction
NAD
Phenformin
Biguanides

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

Open Access
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Hydrogels
Sorting
Gels
Mechanical properties
Nanostructures
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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Nitrofurans
Cycloaddition
Furans
Carbon
Stabilization

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

Open Access
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Photosensitizing Agents
Iridium
Photons
Neoplasms
Proteins

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

Open Access
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Photosensitizing Agents
Polymers
Irradiation
Boronic Acids
Singlet Oxygen
Open Access
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Calixarenes
Methylation
Gases
Equipment and Supplies
calix(4)arene

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

Open Access
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Nanorods
Self assembly
Derivatives
pyrene
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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Hot Temperature
Gases
Metals
Ions
Ligands

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

Open Access
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Ice
Benzene
Excited states
Ground state
ice

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

Open Access
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Ruthenium
Prodrugs
Excited states
ruthenium
Photons

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

Open Access
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parameterization
field theory (physics)
molecular dynamics
simulation
methodology

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

aniline
photoelectrons
excitation
amines
valence

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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configuration interaction
determinants
flexibility
orbitals
oxygen

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

Open Access
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configuration interaction
positronium
hydrides
positrons
lithium hydroxides

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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copolymers
trapping
polymers
excitation
molecules

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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Amines
Imaging techniques
Photochemical reactions
Electronic states
Photoelectrons
Open Access
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Calixarenes
Coordination Complexes
Transition metals
Metals
Molecules

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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piperidine
photoelectrons
signatures
internal conversion
valence
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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Electron affinity
Density functional theory
selectivity
Electrons
cross coupling

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

Open Access
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electronics
orbitals
hierarchies
density functional theory
ground state

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

Open Access
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Electron correlations
Excited states
Discrete Fourier transforms
functionals
Electronic structure

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

Open Access
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Gelation
Thermodynamics
Kinetics
Hydrazones
Hydrogel

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

Open Access
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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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Quantum chemistry
quantum chemistry
Hydrogen
Electron correlations
Molecules
Open Access
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X ray absorption spectroscopy
Carbon Monoxide
configuration interaction
absorption spectroscopy
X ray absorption

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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Photoionization
indoles
Excited states
photoionization
Spectroscopy

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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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

Open Access
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rims
Transition metals
transition metals
Calixarenes
Lanthanoid Series Elements

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

Open Access
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2014
Open Access
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Open Access
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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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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

Open Access
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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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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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Open Access
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Benzene
Spectrum Analysis
Water

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

Open Access
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Excited-state absorption of conjugated polymers in the near-infrared and visible: a computational study of oligofluorenes

Ling, S., Schumacher, S., Galbraith, I. & Paterson, M. J., 4 Apr 2013, In : Journal of Physical Chemistry C. 117, 13, p. 6889-6895 7 p.

Research output: Contribution to journalArticle

Open Access
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