Publications

2017

92. Photoaquation mechanism of hexacyanoferrate(II) ions: Ultrafast 2D UV and transient visible and IR spectroscopies
M. Reinhard, G. Auböck, N.A. Besley, I.P. Clark, G.M. Greetham, M W.D. Hanson-Heine, R. Horvath, T.S. Murphy, T.J. Penfold, M. Towrie, M.W. George, and M. Chergui
J. Am. Chem. Soc., 139, 7335-7347 (2017)
Journal Article; Nottingham EPrints
91.
Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin
C.J. Seuss, J.D. Hirst and N.A. Besley
J. Comp. Chem., 38, 1495-1502 (2017)
Journal Article; Nottingham EPrints
90. Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy
M.W.D. Hanson-Heine, M.W. George and N.A. Besley
J. Chem. Phys., 146, 094106 (2017)
Journal Article; Nottingham EPrints
89. An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials
P.M. Tailor, R.J. Wheatley and N.A. Besley
Carbon, 113, 299-308 (2017)
Journal Article; Nottingham EPrints
88. A QM/MM study of the nature of the entatic state in plastocyanin
C.A. Hurd, N.A. Besley and D. Robinson
J. Comp. Chem., 38, 1431-1437 (2016)
Journal Article; Nottingham EPrints

2016

87. Infrared Spectroscopy of NaCl(CH3OH)n Complexes in Helium Nanodroplets
A. Sadoon, G. Sarma, E.M. Cunningham, J. Tandy, M.W.D. Hanson-Heine, N.A. Besley, S. Yang and A.M. Ellis
J. Phys. Chem. A, 120, 8085-8092 (2016)
Journal Article; Nottingham EPrints
86. Fast time-dependent density functional theory calculations of the X-ray absorption spectroscopy of large systems
N.A. Besley
J. Chem. Theory and Comput., 12, 5018-5025 (2016)
Journal Article; Nottingham EPrints
85. X-ray and electron spectroscopy of water.
T. Fransson, Y. Harada, N. Kosugi, N.A. Besley, B. Winter, L.G.M. Pettersson and A. Nilsson
Chem. Rev., 116, 7551-7569 (2016)
Journal Article;
84. The effect of basis set and exchange-correlation functional on time-dependent density functional theory calculations within the Tamm-Dancoff approximation of the X-ray emission spectroscopy of transition metal complexes.
I.P.E. Roper and N.A. Besley
J. Chem. Phys., 144, 114104 (2016)
Journal Article; Nottingham EPrints
83. Simulation of the two-dimensional infrared spectroscopy of peptides using localized normal modes.
M.W.D. Hanson-Heine, F. Husseini, J.D. Hirst and N.A. Besley
J. Chem. Theory and Comput., 12, 1905-1918 (2016)
Journal Article; Nottingham EPrints

2015

82. Unusual spectroscopic and photophysical properties of meso-tert-ButylBODIPY in comparison to related alkylated BODIPY dyes.
L. Jiao, C. Yu, J. Wang, E.A. Briggs, N.A. Besley, D. Robinson, M.J. Ruedas-Rama, A. Orte, L. Crovetto, E.M. Talavera, J.M. Alvarez-Pez, M. Van der Auweraer and N. Boens
RSC Advances, 8, 89375 (2015)
Journal Article
81. Van der Waals-induced chromatic shifts in hydrogen-bonded two-dimensional porphyrin arrays on boron nitride.
V.V. Korolkov, S.A. Svatek, A. Summerfield, J. Kerfoot, L. Yang, T. Taniguchi, K. Watanabe, N.R. Champness, N.A. Besley and P.H. Beton
ACS Nano, 9, 10347-10355 (2015)
Journal Article; Nottingham EPrints
80. Spectroscopic and structural analysis of mixed carbon dioxide and fluorinated methane clusters.
M. W. D. Hanson-Heine and N. A. Besley
Chem. Phys. Lett., 638, 191-195 (2015)
Journal Article
79. Metastable aluminium atoms floating on the surface of helium nanodroplets.
J. Jeffs, N. A. Besley, A. J. Stace, G. Sarma, E. M. Cunningham, A. Boatwright, S. Yang and A. M. Ellis
Phys. Rev. Lett., 114, 233401 (2015)
Journal Article; Nottingham EPrints
78. Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins.
M. W. D. Hanson-Heine, A. Wriglesworth, M. Uroos, J. A. Calladine, T. S. Murphy, M. Hamilton, I. P. Clark, M. Towrie, J. Dowden, N. A. Besley and M. W. George
J. Chem. Phys., 142, 154119 (2015)
Journal Article; Nottingham EPrints
77. A density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K+ sensor.
E.A. Briggs and N.A. Besley
J. Phys. Chem. A, 119, 2902-2907 (2015)
Journal Article; Nottingham EPrints
76. Interaction of the NO 3p(C2Π) 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)
Journal Article; Nottingham EPrints
75. Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials.
H. Do and N. A. Besley
Phys. Chem. Chem. Phys., 17, 3898-3903 (2015)
Journal Article; Nottingham EPrints
74.
Cyclometallated platinum(II) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs.
A. I. Solomatina, D. V. Krupenya, V. V. Gurzhii, I. Zlatkin, A. P. Pushkarev, M. N. Bochkarev, N. A. Besley, E. Bichoutskaia and S. P. Tunik
Dalton Trans., 44, 7152-7162 (2015)
Journal Article;
73. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package.
Y. Shao et al.
Mol. Phys., 113, 184-215 (2015)
Journal Article;

2014

72. Quantum chemical calculations of X-ray emission spectroscopy.
J. D. Wadey and N.A. Besley
J. Chem. Theory and Comput., 10, 4557-4564 (2014)
Journal Article; Nottingham EPrints
71. The structure and bonding of mixed component radical cation clusters.
J. D. Wadey and N.A. Besley
Chem. Phys. Lett., 601, 110-115 (2014)
Journal Article;
70. Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase.
P. A. Summers, J. Dawson, F. Ghiotto, M.W.D. Hanson-Heine, K.Q. Vuong, S. Davies, X.-Z. Sun, N.A. Besley, J. McMaster, M.W. George and M. Schroder
Inorg. Chem., 53, 4430-4439 (2014)
Journal Article; Nottingham EPrints
69. Modelling excited states of weakly bound complexes with density functional theory.
E.A. Briggs and N.A. Besley
Phys. Chem. Chem. Phys., 16, 14455-14462 (2014)
Journal Article; Nottingham EPrints

2013

68. Proton transfer or hemibonding? The structure and stability of radical cation clusters.
H. Do and N.A. Besley
Phys. Chem. Chem. Phys., 15, 16214-16219 (2013)
Journal Article; Nottingham EPrints
67. The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+.
G. Capano, T.J. Penfold, N.A. Besley, C.J. Milne, M. Reinhard, H. Rittmann-Frank, P. Glatzel, R. Abela, U. Rothlisberger, M. Chergui and I. Tavernelli
Chem. Phys. Lett. , 580, 179-184 (2013)
Journal Article;
66. Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins.
H. Do, R.J. Deeth and N.A. Besley
J. Phys. Chem. B, 117, 8105-8112 (2013)
Journal Article; Nottingham EPrints
65. Structure and bonding in ionized water clusters.
H. Do and N.A. Besley
J. Phys. Chem. A, 117, 5385-5391 (2013)
Journal Article; Nottingham EPrints
64. Interaction of the NO 3pπ Rydberg state with Ar: Potential energy surfaces and spectroscopy.
O.V. Ershova, J. Klos, J.P. Harris, A.M. Gardner, V. Tame-Reyes, A. Andrejeva, M.H. Alexander, N.A. Besley and T.G. Wright
J. Chem. Phys., 138, 214313 (2013)
Journal Article;
63. QM/MM excited state molecular dynamics and fluorescence spectroscopy of BODIPY.
E.A. Briggs, N.A. Besley and D. Robinson
J. Phys. Chem. A, 117, 2644-2650 (2013)
Journal Article;
62. Calculating excited state properties using Kohn-Sham density functional theory.
M.W.D. Hanson-Heine, M.W. George and N.A. Besley
J. Chem. Phys., 138, 064101 (2013)
Journal Article; Nottingham EPrints

2012

61. Structural optimization of molecular clusters with density functional theory combined with basin hopping.
H. Do and N.A. Besley
J. Chem. Phys., 137, 134106 (2012)
Journal Article; Nottingham EPrints
60. Time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems.
S.T. Skowron and N.A. Besley
Theor. Chem. Acc., 131, 1267 (2012)
Journal Article;
59. Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond.
H. Do and N.A. Besley
J. Phys. Chem. A, 116, 8507-8514 (2012)
Journal Article; Nottingham EPrints
58. Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar Van der Waals complexes?
O.V. Ershova and N.A. Besley
J. Chem. Phys., 136, 244313 (2012)
Journal Article;
57. Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water.
N.A. Besley
Chem. Phys. Lett., 542 , 42-46 (2012)
Journal Article;
56. Rapid anharmonic vibrational frequencies derived from partial Hessian analysis.
M.W.D. Hanson-Heine, M.W. George and N.A. Besley
J. Chem. Phys., 136, 224102 (2012)
Journal Article;
55. Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory.
M.W.D. Hanson-Heine, M.W. George and N.A. Besley
J. Phys. Chem. A, 116 , 4417-4425 (2012)
Journal Article;

2011

54. Theoretical calculations of the excited state potential energy surfaces of nitric oxide.
O.V. Ershova and N.A. Besley
Chem. Phys. Lett., 513, 179-183 (2011)
53. Reactions of the inner surface of carbon nanotubes: the process of nano-protrusion formation imaged at the atomic scale.
T.W. Chamberlain, J.C. Meyer, J. Biskupek, J. Leschner, A. Santana, N.A. Besley, E. Bichoutskaia, U. Kaiser and A.N. Khlobystov
Nature Chemistry, 3, 732-737 (2011)
52. Water order profiles on phospholipid / cholesterol membrane bilayer surfaces.
D. Robinson, N.A. Besley, P. O'Shea and J.D. Hirst
J. Comp. Chem., 32, 2613-2618 (2011)
51. Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: A theoretical study.
D. Robinson, N.A. Besley, P. O'Shea and J.D. Hirst
J. Phys. Chem. B, 115, 4160-4167 (2011)
50. Modelling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide.
M.-P. Gaigeot, N.A. Besley and J.D. Hirst
J. Phys. Chem. B, 115 , 5526-5535 (2011)
49. A theoretical study of the near-edge X-ray absorption fine structure of amino acids and proteins.
M.W. Buckley and N.A. Besley
Chem. Phys. Lett., 501, 540-546 (2011)
48. Theoretical simulation of the spectroscopy and dynamics of a red copper protein.
N.A. Besley and D. Robinson
Faraday Discussions, 148 , 55-70 (2011)

2010

47. Time dependent density functional theory calculations of core electron spectroscopy.
N.A. Besley and F.A. Asmuruf
Phys. Chem. Chem. Phys., 12, 12024-12039 (2010)
A Perspectives Article
46. Modelling the spectroscopy and dynamics of plastocyanin.
D. Robinson and N.A. Besley
Phys. Chem. Chem. Phys., 12, 9667-9676 (2010)
45. On the mechanism of direct transformation of graphene to fullerene.
A. Chuvilin, U. Kaiser, E. Bichoutskaia, N.A. Besley and A.N. Khlobystov
Nature Chemistry, 2, 450-453 (2010)

2009

44. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
N.A. Besley, M.J.G. Peach and D.J. Tozer
Phys. Chem. Chem. Phys., 11, 10350-10358 (2009)
43. Calculating the fluorescence of 5-hydroxytryptophan in proteins.
D. Robinson, N.A. Besley, P. O'Shea and J.D. Hirst
J. Phys. Chem. B, 113, 14521-14528 (2009)
42. Self-consistent-field calculations of core excited states.
N.A. Besley, A.T.B. Gilbert and P.M.W. Gill
J. Chem. Phys., 130, 124308 (2009)
41. Electronic structure of 5-hydroxyindole: from gas-phase to explicit solvation.
D. Robinson, N.A. Besley, E. Lunt, P. O'Shea and J.D. Hirst
J. Phys. Chem. B, 113, 2535-2541 (2009)
40. 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.
F.A. Asmuruf and N.A. Besley
Surf. Sci., 603, 158-164 (2009)

2008

39. Calculation of near-edge X-ray absorption fine structure with the CIS(D) method.
F.A. Asmuruf and N.A. Besley
Chem. Phys. Lett., 463, 267-271 (2008)
38. Self-consistent field calculations of excited states using the maximum overlap method, (MOM).
A.T.B. Gilbert, N.A. Besley and P.M.W. Gill
J. Phys. Chem. A, 112, 13164-13171 (2008)
37. Time dependent density functional theory study of the near-edge X-ray absorption fine structure of benzene in gas-phase and on metal surfaces.
F.A. Asmuruf and N.A. Besley
J. Chem. Phys.,129, 064705 (2008)
36. NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes.
N.A. Besley and A. Noble
J. Chem. Phys., 128, 101102 (2008)
Selected for the Virtual Journal of Nanoscale Science & Technology March (2008)
35. Partial Hessian vibrational analysis of organic molecules on Si(100).
N.A. Besley and J. Bryan
J. Phys. Chem. C, 112, 4308–4314 (2008)

2007

34. Quantum chemical calculations of protein infrared spectroscopy.
N.A. Besley
Phil. Trans. A (Triennial Edition), 365, 2799–2812 (2007)
33. Time-dependent density functional theory study of the X-ray absorption spectroscopy of acetylene, ethylene and benzene on Si(100).
N.A. Besley and A. Noble
J. Phys. Chem. C, 111, 3333–3400 (2007)
32. Computation of the amide I band of polypeptides and proteins with a partial Hessian approach.
N.A. Besley and K. A. Metcalf
J. Chem. Phys.,126, 035101 (2007)
Selected for the Virtual Journal of Biological Physics Research Feb (2007).

2006

31. Ab initio finite temperature electronic absorption spectrum of formamide.
N.A. Besley and N. L. Doltsinis
J. Chem. Theory Comput., 2, 1598–1604 (2006)
30. Application of Wigner and Husimi intracule based electron correlation methods to excited states.
N.A. Besley
J. Chem. Phys.,125, 074104 (2006)
29. Advances in quantum chemical methods in the Q-Chem 3.0 program package.
P.M. W. Gill, M. Head-Gordon, N. A. Besley and many others
Phys. Chem. Chem. Phys.,8, 3172–3191 (2006)
28. Electronic excited states of Si(100) and organic molecules adsorbed on Si(100).
N.A. Besley and A. J. Blundy
J. Phys. Chem. B,110, 1701–1710 (2006)
27.
A family of intracules, a conjecture and the electron correlation problem.
P.M. W. Gill, D. Crittenden, D. P. O'Neill and N. A. Besley
Phys. Chem. Chem. Phys.,8, 15–25 (2006)

2005

26. Theoretical study of the 13C NMR spectroscopy of single walled carbon nanotubes.
N.A. Besley, J. J. Titman and M. D. Wright
J. Am. Chem. Soc.,127, 17948–17953 (2005)
25. Modelling the absorption spectrum of tryptophan in proteins.
D.M. Rogers, N. A. Besley, P. O'Shea and J.D. Hirst
J. Phys. Chem. B,109, 23061–23069 (2005)
DOI: 10.1021/jp053309j
24. A systematic shift in the electronic spectra of substituted benzene molecules trapped in helium droplets.
A. Boatwright, N.A. Besley, S. Curtis, R. R. Wright and A. J. Stace
J. Chem. Phys.,123, 21102 (2005)
23. Computation of Husimi intracules.
N.A. Besley
Chem. Phys. Lett.,409, 63–69 (2005)
22. Theoretical study of the electronic spectrum of CO adsorbed on Pt(111).
N.A. Besley
J. Chem. Phys.,122, 184706 (2005)

2004

21. Theoretical modeling of amide bands in solution.
N.A. Besley
J. Phys. Chem. A,108, 10794–10800 (2004)
20. A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides.
N.A. Besley, M. T. Oakley, A. J. Cowan and J.D. Hirst
J. Am. Chem. Soc.,126, 13502–13511 (2004)
DOI: 10.1021/ja047603l
19. Calculation of the electronic spectra of molecules in solution and on surfaces.
N.A. Besley
Chem. Phys. Lett.,190, 124–129 (2004)
18. Atomic and molecular intracules for excited states.
N.A. Besley and P. M. W. Gill
J. Chem. Phys.,120, 7290–7297 (2004)
17. Wigner intracule for the Kellner Helium-like ions.
P.M. W. Gill, N. A. Besley and D. P. O'Neill
Int. J. Quantum Chem.,100, 166–171 (2004)

2003

16. The empirical density functional and the adsorption of organic molecules on the Si(100) surface.
M.A. Phillips, N. A. Besley, P. M. W. Gill and P. Moriarty
Phys. Rev. B,67, 35309 (2003)
15. Computation of molecular Hartree-Fock Wigner intracules.
N.A. Besley, D. P. O'Neill and P. M. W. Gill
J. Chem. Phys.,118, 2033–2038 (2003)
14. Two-electron distribution functions and intracules.
P.M. W. Gill, D. P. O'Neill and N. A. Besley
Theor. Chem. Acc.,109, 241–250 (2003)

2000–2002

13. Probing the reactivity of photoinitiators for free radical polymerization: A time-resolved IR spectroscopic study of benzoyl radicals.
C.S. Colley, D.C. Grills, N.A. Besley, S. Jockusch, P. Matousek, A.W. Parker, M. Towrie, N.J. Turro, P.M.W. Gill and M.W. George
J. Am. Chem. Soc.,124, 14952–14958 (2002)
12. Computation and analysis of molecular Hartree-Fock momentum intracules.
N.A. Besley, A. M. Lee and P. M. W. Gill
Mol. Phys.,100, 1763–1770 (2002)
11. Q-Chem 2.0: A high performance ab initio electronic structure program package.
J. Kong, C.A. White, A. I. Krylov, C. D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, S. R. Gwaltney, T. R. Adams, H. Daschel, W. Zhang, C. Ochsenfeld, A. T. B. Gilbert, G. Kedziora, D. R. Maurice, N. Nair, Y. Shao, N. A. Besley, P. E. Maslen, J. P. Dombroski, J. Baker, E. F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C. -P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B. G. Johnson, P. M. W. Gill, M. Head-Gordon and J. A. Pople
J. Comput. Chem.,21, 1532–1548 (2000)
10. Electronic structure of a rigid cyclic diamide.
N.A. Besley, M.-J. Brienne and J.D. Hirst
J. Phys. Chem. B,104, 12371–12377 (2000)
DOI: 10.1021/jp0024524
9. Hydrogen bonding in protein circular dichroism calculations.
N.A. Besley and J.D. Hirst
Theochem - J. Mol. Structure,506, 161–167 (2000)
DOI: 10.1016/S0166-1280(00)00409-7

1995–1999

8. Theoretical studies toward quantitative protein circular dichroism calculations.
N.A. Besley and J.D. Hirst
J. Am. Chem. Soc.,121, 9636–9644 (1999)
DOI: 10.1021/ja990627l
7. Ab initio study of the electronic spectrum of formamide with explicit solvent.
N.A. Besley and J.D. Hirst
J. Am. Chem. Soc.,121, 8559–8566 (1999)
DOI: 10.1021/ja990064d
6. "Response to ""Comment on éImproving protein circular dichroism calculationsin the far-ultraviolet through reparameterizing the amide chromophore"" [J. Chem. Phys. 111, 2844 (1999)]".
J.D. Hirst and N. A. Besley
J. Chem. Phys.,111, 2846–2847 (1999)
DOI: 10.1063/1.479563
5. Coupled ab initio potential energy surfaces for the reaction Cl(2P) + HCl → ClH + Cl(2P).
A.J. Dobbyn, J. N. L. Connor, N. A. Besley, P. J. Knowles and G. C. Schatz
Phys. Chem. Chem. Phys.,1, 957–966 (1999)
4. Ab initio study of the effect of solvation on the electronic spectra of formamide and N-methylacetamide.
N.A. Besley and J.D. Hirst
J. Phys. Chem. A,102, 10791–10797 (1998)
DOI: 10.1021/jp982645f
3. Quantized momentum mechanics of inelastic and reactive collisions: the role of energy and angular momentum constraints.
N.A. Besley, A. J. McCaffery, M. A. Osborne and Z. Rawi
J. Phys. B: At. Mol. Opt. Phys.,31, 4267–4282 (1998)
2. Dynamical angular momentum models for rotational transfer in polyatomic molecules.
Z.T. Alwahabi, N. A. Besley, A. J. McCaffery, M. A. Osborne and Z. Rawi
J. Chem. Phys.,102, 7945–7952 (1995)
1. Theoretical study of the structure and stabilities of iron clusters.
N.A. Besley, R. L. Johnston, A. J. Stace and J. Uppenbrink
Theochem - J. Mol. Structure,341, 75–90 (1995)