Nicholas Besley

Contact

• workRoom A37 School of Chemistry
  University Park
  Nottingham
  NG7 2RD
  UK
• work0115 951 3474
• fax0115 951 3555
• nick.besley@nottingham.ac.uk
• http://besley.chem.nottingham.ac.uk/

Biography

Dr Nick Besley gained a B.Sc. degree in Chemical Physics at the University of Sussex in 1994. He obtained a Ph.D. in 1997 from the University of Birmingham, under the supervision of Professor Peter Knowles, for the study of Coupled Cluster Theory. He spent the following two years as a postdoctoral research associate at The Scripps Research Institute in the United States with Dr. Jonathan Hirst. He returned to the UK in 1999 to work as a postdoctoral fellow at the University of Nottingham with Professor Peter Gill. Dr. Besley was appointed to a temporary lectureship at the University of Nottingham in January 2001 and was awarded an EPSRC Advanced Research Fellowship for the period 2002-2007. In 2005 he was appointed to a Lecturership in Theoretical Chemistry. In 2007, he was awarded the Silver Jubilee Prize by the Molecular Graphics and Modelling Society and was a Visiting Academic Research Fellow at the Australian National University. 

Research Summary

Development of new methods in quantum chemistry;Solvent effects on electronic structure;Spectroscopy of nanotubes and proteins;Spectroscopy of molecules on surfaces

Recent Publications

• ROBINSON, DAVID, BESLEY, NICHOLAS A, O'SHEA, PAUL and HIRST, JONATHAN D, 2011. Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study. The journal of physical chemistry. B. 115(14), 4160-4167
• GAIGEOT, MARIE-PIERRE, BESLEY, NICHOLAS A and HIRST, JONATHAN D, 2011. Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide. Journal of Physical Chemistry. B. 115(18), 5526-35
• BESLEY, N.A. and ROBINSON, D., 2011. Theoretical simulation of the spectroscopy of a red copper protein Faraday Discussions. 148, 55-70
• CHAMBERLIN, T.W., MEYER, J.C., BISKUPEK, J., LESCHNER, J., SANTANA, A., BESLEY, N.A., BICHOUTSKAIA, E. and KAISER, U. KHLOBYSTOV, A.N., 2011. Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale Nature Chemistry. 3, 732-737

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• ROBINSON, DAVID, BESLEY, NICHOLAS A, O'SHEA, PAUL and HIRST, JONATHAN D, 2011. Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study. The journal of physical chemistry. B. 115(14), 4160-4167
• GAIGEOT, MARIE-PIERRE, BESLEY, NICHOLAS A and HIRST, JONATHAN D, 2011. Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide. Journal of Physical Chemistry. B. 115(18), 5526-35
• BESLEY, N.A. and ROBINSON, D., 2011. Theoretical simulation of the spectroscopy of a red copper protein Faraday Discussions. 148, 55-70
• CHAMBERLIN, T.W., MEYER, J.C., BISKUPEK, J., LESCHNER, J., SANTANA, A., BESLEY, N.A., BICHOUTSKAIA, E. and KAISER, U. KHLOBYSTOV, A.N., 2011. Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale Nature Chemistry. 3, 732-737
• ROBINSON, D, BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2011. Water order profiles on phospholipid/cholesterol membrane bilayer surfaces Journal of Computational Chemistry. 32, 2613-2618
• ERSHOVA, O.V. and BESLEY, N.A., 2011. Theoretical calculations of the excited state potential energy surface of nitric oxide Chemical Physics Letters. 513, 179-183
• BUCKLEY, M.W. and BESLEY, N.A., 2011. A theoretical study of the near-edge X-ray absorption fine structure of amino acids and proteins Chemical Physics Letters. 501, 540-546
• CHUVILIN, A., KAISER, U., BICHOUTSKAIA, E., BESLEY, N. A. and KHLOBYSTOV, A. N., 2010. Direct transformation of graphene to fullerene Nature Chemistry. VOL 2(NUMBER 6), 450-453
• ROBINSON, D. and BESLEY, N.A., 2010. Modelling the spectroscopy and dynamics of plastocyanin Physical Chemistry Chemical Physics. VOL 12(NUMBER 33), 9667-9676
• BESLEY, N.A. and ASMURUF, F., 2010. Time-dependent density functional theory calculations of the spectroscopy of core electrons Physical Chemistry Chemical Physics. VOL 12(NUMBER 38), 12024-12039
• ROBINSON, D., BESLEY, N.A., O'SHEA, P. and HIRST, J.D., 2009. Calculating the fluorescence of 5-hydroxytryptophan in proteins Journal of Physical Chemistry B. 113, 14521
• ROBINSON, D., BESLEY, N.A., LUNT, E., O'SHEA, P. and HIRST, J.D., 2009. Electronic structure of 5-hydroxyindole: from gas-phase to explicit solvation Journal of Physical Chemistry B. 113, 2535-2541
• ASMURUF, F.A. and BESLEY, N.A., 2009. Density functional theory study of the near edge X-ray absorption fine structure and infrared spectroscopy of acetylene and benzene on group IV semiconductor surfaces Surface Science. 603, 158-164
• BESLEY, N.A., PEACH, M.J.G. and TOZER, D.J., 2009. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals. Physical Chemistry Chemical Physics. 11, 10350-10358
• BESLEY, N.A., GILBERT. A.T.B, and GILL, P.M.W., 2009. Self-consistent-field calculations of core excited states Journal of Chemical Physics. 130, 124308
• ASMURUF, F.A. and BESLEY, N.A., 2008. Calculation of near-edge X-ray absorption fine structure with the CIS(D) method Chemical Physics Letters. 463, 267-271
• BESLEY, N.A. and BRYAN, J., 2008. Partial Hessian vibrational analysis of organic molecules on Si(100) Journal of Physical Chemistry C: Nanomaterials and Interfaces. 112(11), 4308-4314
• BESLEY N.A. and NOBLE A, 2008. NMR chemical shifts of molecules encapsulated in carbon nanotubes Journal of Chemical Physics. 128(10), 101102
• ASMURUF, F.A. and BESLEY, N.A., 2008. Time dependent density functional theory study of the near-edge X-ray absorption fine structure of benzene in gas-phase and on metal surfaces Journal of Chemical Physics. 129, 064705
• GILBERT A.T.B., BESLEY N.A. and GILL, P.M.W., 2008. Self-consistent field calculations of excited states using the maximum overlap method, (MOM) Journal of Physical Chemistry A. 112, 13164-13171
• BESLEY, N.A. and METCALF, K.A., 2007. Computation of the amide I band of polypeptides and proteins using a partial Hessian approach Journal of Chemical Physics. 126(3), 035101
• BESLEY, N.A. and NOBLE, A., 2007. Time-dependent density functional theory study of the X-ray absorption spectroscopy of acetylene, ethylene, and benzene on Si(100) Journal of Physical Chemistry C: Nanomaterials and Interfaces. 111(8), 3333-3340
• BESLEY, N. A., 2007. Computing protein infrared spectroscopy with quantum chemistry Philosophical Transactions of the Royal Society of London. Series A: Mathematical, physical, and engineering sciences. 365, 2799-2812
• BESLEY, N.A., 2006. Application of Wigner and Husimi intracule based electron correlation models to excited states Journal of Chemical Physics. 125(7), 074104
• GILL, P.M.W., CRITTENDEN, D.L., O'NEILL, D.P. and BESLEY, N.A., 2006. A family of intracules, a conjecture and the electron correlation problem Physical Chemistry Chemical Physics. 8(1), 15-25
• BESLEY, N.A. and BLUNDY, A.J., 2006. Electronic excited states of Si(100) and organic molecules adsorbed on Si(100) Journal of Physical Chemistry B. 110(4), 1701-1710
• SHAO, Y. ET AL, 2006. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics. 8(27), 3172-91
• BESLEY,N. A. and DOLTSINIS,N. L., 2006. Ab initio finite-temperature electronic absorption spectrum of formamide Journal of Chemical Theory and Computation. 2(6), 1598-1604 (In Press.)
• BESLEY, N.A., TITMAN, J.J. and WRIGHT, M.D., 2005. Theoretical study of the ¹³C NMR spectroscopy of single-walled carbon nanotubes Journal of the American Chemical Society. 127(50), 17948-17953
• BOATWRIGHT, A., BESLEY, N.A., CURTIS, S., WRIGHT, R.R. and STACE, A.J., 2005. A systematic shift in the electronic spectra of substituted benzene molecules trapped in helium nanodroplets Journal of Chemical Physics. 123(2), 021102
• ROGERS,D.M., BESLEY,N.A. and O'SHEA,P.HIRST,J.D., 2005. Modeling the absorption spectrum of tryptophan in proteins Journal of Physical Chemistry B: Condensed matter, materials, surfaces, interfaces & biophysical chemistry. 109(48), 23061-23069
• BESLEY, N.A., 2005. Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111) (11 pages) Journal of Chemical Physics. 122(18), 184706
• BESLEY, N.A., 2005. Computation of Husimi intracules Chemical Physics Letters. 409(1-3), 63-69
• BESLEY, N.A., OAKLEY, M.T., COWAN, A.J. and HIRST, J.D., 2004. A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides Journal of the American Chemical Society. 126(41), 13502-13511
• BESLEY, N. A. and GILL, P. M. W., 2004. Atomic and molecular intracules for excited states Journal of Chemical Physics. VOL 120(PART 16), 7290-7297
• GILL, P. M. W., BESLEY, N. A. and O NEILL, D. P., 2004. Wigner Intracule for the Kellner Helium-Like Ions International Journal of Quantum Chemistry. VOL 100(PART 2), 166-171
• BESLEY, N. A., 2004. Ab Initio Modeling of Amide Vibrational Bands in Solution Journal of Physical Chemistry A. VOL 108(NUMB 49), 10794-10800
• BESLEY, N.A., 2004. Calculation of the electronic spectra of molecules in solution and on surfaces Chemical Physics Letters. 390(1-3), 124-129
• PHILLIPS, M. A., BESLEY, N. A., GILL, P. M. W. and MORIARTY, P., 2003. Empirical density functional and the adsorption of organic molecules on Si(100) (9 pages) PHYSICAL REVIEW -SERIES B-. VOL 67(PART 3), 035309
• BESLEY, N. A., O NEILL, D. P. and GILL, P. M. W., 2003. Computation of molecular Hartree-Fock Wigner intracules Journal of Chemical Physics. VOL 118(PART 5), 2033-2038
• GILL, P. M., O NEILL, D. P. and BESLEY, N. A., 2003. Two-electron distribution functions and intracules Theoretical Chemistry Accounts. VOL 109(NUMB 5), 241-250
• COLLEY, C.S., GRILLS, D.C., BESLEY, N.A., JOCKUSCH, S., MATOUSEK, P., PARKER, A.W., TOWRIE, M., TURRO, N.J., GILL, P.M.W. and GEORGE, M.W., 2002. Probing the reactivity of photoinitiators for free radical polymerization: time-resolved infrared spectroscopic study of benzoyl radicals Journal of the American Chemical Society. 124(50), 14952-14958
• BESLEY, N. A., LEE, A. M. and GILL, P. M. W., 2002. Computation and analysis of molecular Hartree-Fock momentum intracules Molecular Physics. VOL 100(PART 11), 1763-1770
• BESLEY, N. A., BRIENNE, M.-J. and HIRST, J. D., 2000. Electronic Structure of a Rigid Cyclic Diamide Journal of Physical Chemistry B. VOL 104(PART 51), 12371-12377
• BESLEY, N. A. and HIRST, J. D., 2000. Hydrogen bonding in protein circular dichroism calculations Journal of Molecular Structure. VOL 506(NUMBER 1-3), 161-167
• KONG, J., WHITE, C. A., KRYLOV, A. I., SHERRILL, D., ADAMSON, R. D., FURLANI, T. R., LEE, M. S., LEE, A. M., GWALTNEY, S. R. and ADAMS, T. R., 2000. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. VOL 21(PART 16), 1532-1548
• HIRST, J. D. and BESLEY, N. A., 1999. Response: "Comment on 'Improving protein circular dichroism calculations in the far-ultraviolet through reparameterizing the amlde chromophore'" [J. Chem. Phys. 111, 2844 (1999)] Journal of Chemical Physics. VOL 111(NUMBER 6), 2846-2847
• BESLEY, N. A. and HIRST, J. D., 1999. Ab Initio Study of the Electronic Spectrum of Formamide with Explicit Solvent Journal of the American Chemical Society. VOL 121(NUMBER 37), 8559-8566
• HIRST, J.D. and BESLEY, N.A., 1999. Theoretical Studies Towards Quantitative Protein Circular Dichroism Calculations Journal of the American Chemical Society. 121, 9636-9644
• DOBBYN, A. J., CONNOR, J. N. L., BESLEY, N. A., KNOWLES, P. J. and SCHATZ, G. C., 1999. Coupled ab initio potential energy surfaces for the reaction Cl(2P) + HCl -> ClH + Cl(2p) Physical Chemistry Chemical Physics. VOL 1(NUMB 6), 957-966
• BESLEY, N. A. and HIRST, J. D., 1998. Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide and N-Methylacetamide JOURNAL OF PHYSICAL CHEMISTRY A. VOL 102(NUMBER 52), 10791-10797
• BESLEY, N. A., MCCAFFERY, A. J., OSBORNE, M. A. and RAWI, Z., 1998. Quantized momentum mechanics of inelastic and reactive collisions: the role of energy and angular momentum constraints Journal of Physics B: Atomic, Molecular and Optical Physics. VOL 31(NUMBER 19), 4267-4282
• BESLEY,N.A., JOHNSTON,R.L., STACE,A.J. and UPPENBRINK,J., 1995. Theoretical study of the structures and stabilities of iron clusters Journal of Molecular Structure: Theochem. 341(1-3), 75-90
• ALWAHABI, Z. T., BESLEY, N. A., MCCAFFERY, A. J. and OSBORNE, M. A., 1995. Dynamical angular momentum models for rotational transfer in polyatomic molecules Journal of Chemical Physics. VOL 102(NUMBER 20), 7945