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Prof. Jonathan Hirst

Room: A36, School of Chemistry

Group Website: http://comp.chem.nottingham.ac.uk/home/index.html

email: Jonathan.Hirst@nottingham.ac.uk

Research Interests

Ab Initio Calculations of the Electronic Excited States of Molecules, Electronic Structure and Circular Dichroism of Proteins, Protein Folding and Evolution, Bioinformatics, Computer-Aided Drug Design, Drug Resistance.

Publications

Turpin, E.R., Mulholland, S., Bonev, B. & Hirst, J.D., New CHARMM force field parameters for dehydrated amino acid residues, the key to lantibiotic molecular dynamics simulations. RSC Advances., 4, 48621–48631 (2014).
DOI: http://dx.doi.org/10.1039/c4ra09897h
Baker, J.A. & Hirst, J.D., Accelerating electrostatic pair methods on graphical processing units to study molecules in supercritical carbon dioxide. Faraday Discussion, 169, 343–357 (2014).
DOI: http://dx.doi.org/10.1039/c4fd00012a
Hirst, J.D., Glowacki, D., Baaden, M., Molecular simulations and visualization: introduction and overview. Faraday Discussion, 169, Sep–22 (2014).
DOI: http://dx.doi.org/10.1039/c4fd90024c


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Prof. Tim Wright

Room: A45, School of Chemistry

Group Website: http://www.nottingham.ac.uk/~pczsocar/

email: Tim.Wright@nottingham.ac.uk

RESEARCH INTERESTS

Laser spectroscopy including fluorescence and ionization techniques (LIF, 2D-LIF, REMPI, ZEKE). Applications of quantum chemistry to spectroscopy and chemical bonding.

PUBLICATIONS

"Vibrations of the S1 State of Fluorobenzene-h5 and Fluorobenzene-d5 via Resonance-enhanced Multiphoton Ionization (REMPI) Spectroscopy"
J. P. Harris, A. Andrejeva, W. D. Tuttle, I. Pugliesi, C. Schriever and T. G. Wright
J. Chem. Phys. 141 244315 (2014). http://dx.doi.org/10.1063/1.4904706

"Interaction of the NO 3p-p (C2P) Rydberg State with RG (RG = Ne, Kr and Xe): Potential Energy Surfaces and Spectroscopy"
O. V. Ershova, J. Klos, N. A. Besley and T. G. Wright
J. Chem. Phys. 142, 034311 (2015). http://dx.doi.org/10.1063/1.4905563

"HM+ and HM+-He (M = Group 2 Metal): Chemical or Physical Interactions?"
J. P. Harris, H. Dodson, W. H. Breckenridge and T. G. Wright
J. Chem. Phys. 141, 094306 (2014). http://dx.doi.org/10.1063/1.4894227


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Prof. Elena Besley

Room:

Group Website:

email:

RESEARCH INTERESTS

PUBLICATIONS

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Dr. Richard Wheatley

Room: C110, School of Physics

Group Website: http://wheatley.chem.nottingham.ac.uk/

email: Richard.Wheatley@nottingham.ac.uk

RESEARCH INTERESTS

Intermolecular forces; Atomic properties, especially charge densities, multipoles and polarizabilities; Statistical thermodynamics, especially calculations of virial coefficients and free energies; Molecular modelling.

PUBLICATIONS

Investigation of La3+ doped Yb2Sn2O7 as new thermal barrier materials

J. Wang, F. Xu, R. J. Wheatley, K.-L. Choy, N. Neate and X. Hou, Materials and Design 85, 423 (2015)

DOI: 10.1016/j.matdes.2015.07.022


Calculation of High-Order Virial Coefficients with Applications to Hard and Soft Spheres

R. J. Wheatley, Phys. Rev. Lett. 110, 200601 (2013)

DOI: 10.1103/PhysRevLett.110.200601


Density of States Partitioning Method for Calculating the Free Energy of Solids

H. Do and R. J. Wheatley, J. Chem. Theory Comp. 9, 165 (2013)

DOI: 10.1021/ct3007056



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Dr. Nick Besley

Room: A47, School of Chemistry

Group Website: http://besley.chem.nottingham.ac.uk/home/index.html

email: nick.besley@nottingham.ac.uk

RESEARCH INTERESTS

Quantum chemical calculations of X-ray and infrared spectroscopy, modelling biological systems and molecular clusters.

PUBLICATIONS

Jeffs, J., Besley N.A., Stace, A.J., Sarma, G., Cunningham, E.M., Boatwright, A., Yang, S. & Ellis, A.M., Metastable aluminium atoms floating on the surface of helium nanodroplets. Phys. Rev. Lett., 114, 233401 (2015).

Wadey, J.D. & Besley, N.A., Quantum chemical calculations of X-ray emission spectroscopy. J. Chem. Theory and Comput., 10, 4557-4564 (2014).

Hanson-Heine, M.W.D., Wriglesworth, A., Uroos, M., Calladine, J.A., Murphy, T.S., Hamilton, M., Clark, I.P., Towrie, M., Dowden, J., Besley, N.A. & George, M.W., Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins. J. Chem. Phys., 142, 154119 (2015).




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Dr. Andy Teale

Room: C304, School of Physics

Group Website: http://teale.chem.nottingham.ac.uk/

email: Andrew.Teale@nottingham.ac.uk

RESEARCH INTERESTS

Electronic structure theory method development. Density-Functional theory (DFT). The interface of DFT and wave function theory. Electric and magnetic response properties. Properties of molecules in strong electromagnetic fields.

PUBLICATIONS

Current Density-Functional Theory using meta-Generalized Gradient Exchange-Correlation Functionals”,
J. W. Furness, J. Verbeke, E. I. Tellgren, Stella Stopkowicz, U. Ekström, T. Helgaker and A. M. Teale, J. Chem. Theory Comput. 11,4169 (2015)

The importance of current contributions to shielding constants in density-functional theory
S. Reimann, U. Ekström, S. Stopkowicz, A. M. Teale, A. Borgoo, T. Helgaker, Phys. Chem. Chem. Phys. 17, 18834 (2015)

Calculating excitation energies by extrapolation along adiabatic connections”,
E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker and A. Savin, Phys. Rev. A 91, 032519 (2015)

Molecular Properties in the Tamm-Dancoff approximation: Indirect nuclear spin-spin coupling constants”, C. Y. Cheng, M. S. Ryley, M. J. G. Peach, D. J. Tozer, T. Helgaker and A. M. Teale, Mol. Phys. 113, 1937 (2015)


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Dr. David Robinson

Room: A3

Group Website: https://robinsontheorygroup.wordpress.com/

email: david.robinson@nottingham.ac.uk

RESEARCH INTERESTS

The Robinson Group has an interest in the calculation of electronic structure of molecular probes within complex biological environments. This involves the use of multi-scale approaches, such as QM/MM, with highly accurate quantum chemical techniques (TDDFT, CASSCF, CASPT2, MRCI etc) in order to understand the effects of biological environment, solvation and dynamics upon the electronic structure.

PUBLICATIONS

Jiao, L.; Yu, C.; Wang, J.; Briggs, E. A.; Besley, N. A.; Robinson, D.; Ruedas-Rama, M. J.; Orte, A.; Crovetto, L.; Talavera, E. M.; Alvarez-Pez, J. M.; Van der Auweraer, M.; Boens, N. Unusual spectroscopic and photophysical properties of meso-tert-butylBODIPY in comparison to related alkylated BODIPY dyes. RSC Adv. 2015, 5, 89375-89388. DOI: 10.1039/c5ra17419h

Robinson, D. Accurate excited state geometries within reduced subspace TDDFT/TDA. J. Chem. Theory Comput. 2014, 10, 5346-5352. DOI: 10.1021/ct500687j

Li, Z.; Robinson, D.; Hirst, J. D. Vibronic structure in the far-UV electronic circular dichroism spectra of proteins. Faraday Discussions 2014, 177, 329-344. DOI: 10.1039/C4FD00163J

Blake, H. L.; Robinson, D. QM/MM studies of contemporary and novel membrane raft fluorescent probes. Molecules 2014, 19, 10230-10241. DOI: 10.3390/molecules190710230