Nicholas A. Besley, Ph.D - Publications

Affiliations: 
1997-1999 Scripps Research Institute, La Jolla, La Jolla, CA, United States 
 1999- Chemistry University of Nottingham, Nottingham, England, United Kingdom 
Area:
Quantum chemistry
Website:
http://www.nottingham.ac.uk/chemistry/people/nick.besley

124 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Besley NA, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  1
2021 Besley NA. Density Functional Theory Calculations of Core-Electron Binding Energies at the K-Edge of Heavier Elements. Journal of Chemical Theory and Computation. 17: 3644-3651. PMID 34042434 DOI: 10.1021/acs.jctc.1c00171  0.01
2020 Yang P, Shao Z, Besley NA, Neal SE, Buehne KL, Park J, Karageozian H, Karageozian V, Ryde IT, Meyer JN, Jaffe GJ. Risuteganib Protects against Hydroquinone-induced Injury in Human RPE Cells. Investigative Ophthalmology & Visual Science. 61: 35. PMID 32818234 DOI: 10.1167/Iovs.61.10.35  0.01
2020 Fouda A, Seitz LC, Hauschild D, Blum M, Yang W, Heske C, Weinhardt L, Besley NA. Observation of Double Excitations in the Resonant Inelastic X-ray Scattering of Nitric Oxide. The Journal of Physical Chemistry Letters. PMID 32787301 DOI: 10.1021/Acs.Jpclett.0C01981  0.01
2020 Besley NA. Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy. Accounts of Chemical Research. PMID 32613827 DOI: 10.1021/Acs.Accounts.0C00171  0.01
2020 Neal SE, Buehne KL, Besley NA, Yang P, Silinski P, Hong J, Ryde IT, Meyer JN, Jaffe GJ. Resveratrol Protects Against Hydroquinone-Induced Oxidative Threat in Retinal Pigment Epithelial Cells. Investigative Ophthalmology & Visual Science. 61: 32. PMID 32334435 DOI: 10.1167/Iovs.61.4.32  0.01
2020 Mangham B, Hanson-Heine MWD, Davies ES, Wriglesworth A, George MW, Lewis W, Kays DL, McMaster J, Besley NA, Champness NR. Influence of molecular design on radical spin multiplicity: characterisation of BODIPY dyad and triad radical anions. Physical Chemistry Chemical Physics : Pccp. PMID 32051990 DOI: 10.1039/C9Cp06427C  1
2020 Fouda AAE, Besley NA. Improving the predictive quality of time-dependent density functional theory calculations of the X-ray emission spectroscopy of organic molecules. Journal of Computational Chemistry. PMID 31965597 DOI: 10.1002/Jcc.26153  0.01
2020 Dick EJ, Fouda AEA, Besley NA, Licence P. Probing the electronic structure of ether functionalised ionic liquids using X-ray photoelectron spectroscopy. Physical Chemistry Chemical Physics : Pccp. PMID 31894776 DOI: 10.1039/C9Cp01297D  0.01
2020 Forbes R, Fanis AD, Rolles D, Pratt ST, Powis I, Besley NA, Milosavljević AR, Nicolas C, Bozek JD, Holland DMP. Photoionization of the I 4d and valence orbitals of methyl iodide Journal of Physics B. 53: 155101. DOI: 10.1088/1361-6455/Ab8C5A  0.01
2020 Besley NA. Vibrational Analysis of Carbon Nanotube Based Nanomechanical Resonators Journal of Physical Chemistry C. 124: 16714-16721. DOI: 10.1021/Acs.Jpcc.0C04998  0.01
2020 Foerster A, Besley NA. Time-dependent density functional theory study of the X-ray emission spectroscopy of amino acids and proteins Chemical Physics Letters. 757: 137860. DOI: 10.1016/J.Cplett.2020.137860  0.01
2019 Davies JA, Besley NA, Yang S, Ellis AM. Infrared spectroscopy of a small ion solvated by helium: OH stretching region of He-HOCO. The Journal of Chemical Physics. 151: 194307. PMID 31757136 DOI: 10.1063/1.5124137  1
2019 Clarke CJ, Hayama S, Hawes A, Hallett JP, Chamberlain TW, Lovelock KRJ, Besley NA. Zinc 1s Valence-to-Core X-ray Emission Spectroscopy of Halozincate Complexes. The Journal of Physical Chemistry. A. PMID 31609617 DOI: 10.1021/Acs.Jpca.9B08037  1
2019 Mason SE, Beton PH, Besley NA. AIRBED: A Simplified Density Functional Theory Model for Physisorption on Surfaces. Journal of Chemical Theory and Computation. PMID 31465207 DOI: 10.1021/Acs.Jctc.9B00576  1
2019 Hanson-Heine MWD, George MW, Besley NA. A scaled CIS(D) based method for the calculation of valence and core electron ionization energies. The Journal of Chemical Physics. 151: 034104. PMID 31325914 DOI: 10.1063/1.5100098  1
2019 Bartlett SA, Besley NA, Dent AJ, Diaz-Moreno S, Evans J, Hamilton ML, Hanson-Heine MWD, Horvath R, Manici V, Sun XZ, Towrie M, Wu L, Zhang X, George MW. Monitoring the Formation and Reactivity of Organometallic Alkane and Fluoroalkane Complexes with Silanes and Xe Using Time-Resolved X-ray Absorption Fine Structure Spectroscopy. Journal of the American Chemical Society. PMID 31306004 DOI: 10.1021/Jacs.8B13848  1
2019 Yang L, Langer P, Davies ES, Baldoni M, Wickham K, Besley NA, Besley E, Champness NR. Synthesis and characterisation of rylene diimide dimers using molecular handcuffs. Chemical Science. 10: 3723-3732. PMID 31015916 DOI: 10.1039/C9Sc00167K  1
2019 Davies JA, Besley NA, Yang S, Ellis AM. Probing Elusive Cations: Infrared Spectroscopy of Protonated Acetic Acid. The Journal of Physical Chemistry Letters. PMID 30973734 DOI: 10.1021/Acs.Jpclett.9B00767  1
2018 Davies JA, Hanson-Heine MWD, Besley NA, Shirley A, Trowers J, Yang S, Ellis AM. Dimers of acetic acid in helium nanodroplets. Physical Chemistry Chemical Physics : Pccp. PMID 30394472 DOI: 10.1039/C8Cp05934A  1
2018 Tailor PM, Wheatley RJ, Besley NA. Simulation of the Raman spectroscopy of multi-layered carbon nanomaterials. Physical Chemistry Chemical Physics : Pccp. PMID 30382261 DOI: 10.1039/C8Cp05908J  0.01
2018 Forbes R, De Fanis A, Bomme C, Rolles D, Pratt ST, Powis I, Besley NA, Simon M, Nandi S, Milosavljević AR, Nicolas C, Bozek JD, Underwood JG, Holland DMP. Photoionization of the iodine 3d, 4s, and 4p orbitals in methyl iodide. The Journal of Chemical Physics. 149: 144302. PMID 30316287 DOI: 10.1063/1.5035496  0.01
2018 Sharma S, Wright TG, Besley NA. Reactivity of the O·(HO) and NO·(HO) cluster ions in the D-region of the ionosphere. Physical Chemistry Chemical Physics : Pccp. PMID 30294744 DOI: 10.1039/C8Cp05681A  1
2018 Santos AR, Hanson-Heine MWD, Besley NA, Licence P. The impact of sulfur functionalisation on nitrogen-based ionic liquid cations. Chemical Communications (Cambridge, England). 54: 11403-11406. PMID 30252003 DOI: 10.1039/C8Cc05515G  1
2018 Forbes R, De Fanis A, Bomme C, Rolles D, Pratt ST, Powis I, Besley NA, Nandi S, Milosavljević AR, Nicolas C, Bozek JD, Underwood JG, Holland DMP. Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide. The Journal of Chemical Physics. 149: 094304. PMID 30195315 DOI: 10.1063/1.5045640  0.01
2018 Kerfoot J, Korolkov VV, Nizovtsev AS, Jones R, Taniguchi T, Watanabe K, Lesanovsky I, Olmos B, Besley NA, Besley E, Beton PH. Substrate-induced shifts and screening in the fluorescence spectra of supramolecular adsorbed organic monolayers. The Journal of Chemical Physics. 149: 054701. PMID 30089387 DOI: 10.1063/1.5041418  1
2018 Fouda AEA, Purnell GI, Besley NA. Simulation of Ultra-Fast Dynamics Effects in Resonant Inelastic X-Ray Scattering of Gas Phase Water. Journal of Chemical Theory and Computation. PMID 29669201 DOI: 10.1021/Acs.Jctc.8B00211  0.01
2018 Zhovtobriukh I, Besley NA, Fransson T, Nilsson A, Pettersson LGM. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water. The Journal of Chemical Physics. 148: 144507. PMID 29655333 DOI: 10.1063/1.5009457  0.01
2018 Linton KA, Wright TG, Besley NA. Quantum chemical study of the structure, spectroscopy and reactivity of NO+.(H2O) n=1-5 clusters. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 376. PMID 29431680 DOI: 10.1098/Rsta.2017.0152  1
2017 Fogarty RM, Matthews RP, Clough MT, Ashworth CR, Brandt-Talbot A, Corbett PJ, Palgrave RG, Bourne RA, Chamberlain TW, Vander Hoogerstraete T, Thompson PBJ, Hunt PA, Besley NA, Lovelock KRJ. NEXAFS spectroscopy of ionic liquids: experiments versus calculations. Physical Chemistry Chemical Physics : Pccp. PMID 29139509 DOI: 10.1039/C7Cp07143D  1
2017 Reinhard ME, Auböck G, Besley NA, Clark IP, Greetham GM, Hanson-Heine MWD, Horvath R, Murphy TS, Penfold TJ, Towrie M, George MW, Chergui M. Photoaquation Mechanism of Hexacyanoferrate(II) ions: Ultrafast 2D UV and Transient Visible and IR Spectroscopies. Journal of the American Chemical Society. PMID 28485597 DOI: 10.1021/Jacs.7B02769  1
2017 Suess CJ, Hirst JD, Besley NA. Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin. Journal of Computational Chemistry. PMID 28369976 DOI: 10.1002/Jcc.24793  1
2016 Hurd CA, Besley NA, Robinson D. A QM/MM study of the nature of the entatic state in plastocyanin. Journal of Computational Chemistry. PMID 27859435 DOI: 10.1002/Jcc.24666  1
2016 Sadoon AM, Sarma G, Cunningham EM, Tandy J, Hanson-Heine MW, Besley NA, Yang S, Ellis AM. Infrared Spectroscopy of NaCl(CH3OH)n Complexes in Helium Nanodroplets. The Journal of Physical Chemistry. A. PMID 27684586 DOI: 10.1021/Acs.Jpca.6B06227  1
2016 Besley NA. Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems. Journal of Chemical Theory and Computation. PMID 27648835 DOI: 10.1021/Acs.Jctc.6B00656  0.01
2016 Fransson T, Harada Y, Kosugi N, Besley NA, Winter B, Rehr JJ, Pettersson LG, Nilsson A. X-ray and Electron Spectroscopy of Water. Chemical Reviews. PMID 27244473 DOI: 10.1021/Acs.Chemrev.5B00672  0.01
2016 Roper IP, Besley NA. 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. The Journal of Chemical Physics. 144: 114104. PMID 27004859 DOI: 10.1063/1.4943862  0.01
2016 Hanson-Heine MW, Husseini FS, Hirst JD, Besley NA. Simulation of the Two-Dimensional Infrared Spectroscopy of Peptides Using Localized Normal Modes. Journal of Chemical Theory and Computation. PMID 26913672 DOI: 10.1021/Acs.Jctc.5B01198  1
2015 Korolkov VV, Svatek SA, Summerfield A, Kerfoot J, Yang L, Taniguchi T, Watanabe K, Champness NR, Besley NA, Beton PH. van der Waals-Induced Chromatic Shifts in Hydrogen-Bonded Two-Dimensional Porphyrin Arrays on Boron Nitride. Acs Nano. PMID 26348583 DOI: 10.1021/Acsnano.5B04443  1
2015 Jeffs J, Besley NA, Stace AJ, Sarma G, Cunningham EM, Boatwright A, Yang S, Ellis AM. Metastable Aluminum Atoms Floating on the Surface of Helium Nanodroplets. Physical Review Letters. 114: 233401. PMID 26196800 DOI: 10.1103/Physrevlett.114.233401  1
2015 Hanson-Heine MW, Wriglesworth A, Uroos M, Calladine JA, Murphy TS, Hamilton M, Clark IP, Towrie M, Dowden J, Besley NA, George MW. Calculating singlet excited states: Comparison with fast time-resolved infrared spectroscopy of coumarins. The Journal of Chemical Physics. 142: 154119. PMID 25903878 DOI: 10.1063/1.4917311  1
2015 Briggs EA, Besley NA. Density functional theory based analysis of photoinduced electron transfer in a triazacryptand based K⁺ sensor. The Journal of Physical Chemistry. A. 119: 2902-7. PMID 25734899 DOI: 10.1021/Acs.Jpca.5B01124  1
2015 Ershova OV, K?os J, Besley NA, Wright TG. Interaction of the NO 3pπ (C (2)Π) Rydberg state with RG (RG = Ne, Kr, and Xe): potential energy surfaces and spectroscopy. The Journal of Chemical Physics. 142: 034311. PMID 25612713 DOI: 10.1063/1.4905563  1
2015 Do H, Besley NA. Calculation of the vibrational frequencies of carbon clusters and fullerenes with empirical potentials. Physical Chemistry Chemical Physics : Pccp. 17: 3898-908. PMID 25559973 DOI: 10.1039/C4Cp05424E  1
2015 Solomatina AI, Krupenya DV, Gurzhiy VV, Zlatkin I, Pushkarev AP, Bochkarev MN, Besley NA, Bichoutskaia E, Tunik SP. Cyclometallated platinum(II) complexes containing NHC ligands: synthesis, characterization, photophysics and their application as emitters in OLEDs. Dalton Transactions (Cambridge, England : 2003). 44: 7152-62. PMID 25482398 DOI: 10.1039/C4Dt03106G  1
2015 Jeffs J, Besley NA, Stace AJ, Sarma G, Cunningham EM, Boatwright A, Yang S, Ellis AM. Metastable Aluminum Atoms Floating on the Surface of Helium Nanodroplets Physical Review Letters. 114. DOI: 10.1103/PhysRevLett.114.233401  1
2015 Jiao L, Yu C, Wang J, Briggs EA, Besley NA, Robinson D, Ruedas-Rama MJ, Orte A, Crovetto L, Talavera EM, Alvarez-Pez JM, Van Der Auweraer M, Boens N. Unusual spectroscopic and photophysical properties of meso-tert-butylBODIPY in comparison to related alkylated BODIPY dyes Rsc Advances. 5: 89375-89388. DOI: 10.1039/C5Ra17419H  1
2015 Hanson-Heine MWD, Besley NA. Spectroscopic and structural analysis of mixed carbon dioxide and fluorinated methane clusters Chemical Physics Letters. 638: 191-195. DOI: 10.1016/J.Cplett.2015.08.056  1
2014 Wadey JD, Besley NA. Quantum Chemical Calculations of X-ray Emission Spectroscopy. Journal of Chemical Theory and Computation. 10: 4557-64. PMID 26588149 DOI: 10.1021/Ct500566K  1
2014 Summers PA, Dawson J, Ghiotto F, Hanson-Heine MW, Vuong KQ, Davies ES, Sun XZ, Besley NA, McMaster J, George MW, Schröder M. Photochemical dihydrogen production using an analogue of the active site of [NiFe] hydrogenase. Inorganic Chemistry. 53: 4430-9. PMID 24749646 DOI: 10.1021/Ic500089B  1
2014 Briggs EA, Besley NA. Modelling excited states of weakly bound complexes with density functional theory. Physical Chemistry Chemical Physics : Pccp. 16: 14455-62. PMID 24531883 DOI: 10.1039/C3Cp55361B  1
2014 Wadey JD, Besley NA. Quantum chemical calculations of X-ray emission spectroscopy Journal of Chemical Theory and Computation. 10: 4557-4564. DOI: 10.1021/ct500566k  1
2014 Wadey JD, Besley NA. The structure and bonding of mixed component radical cation clusters Chemical Physics Letters. 601: 110-115. DOI: 10.1016/J.Cplett.2014.03.081  1
2013 Do H, Besley NA. Proton transfer or hemibonding? The structure and stability of radical cation clusters. Physical Chemistry Chemical Physics : Pccp. 15: 16214-9. PMID 23995449 DOI: 10.1039/C3Cp52922C  1
2013 Do H, Deeth RJ, Besley NA. Computational study of the structure and electronic circular dichroism spectroscopy of blue copper proteins. The Journal of Physical Chemistry. B. 117: 8105-12. PMID 23773120 DOI: 10.1021/Jp404107J  1
2013 Ershova OV, K?os J, Harris JP, Gardner AM, Tamé-Reyes VM, Andrejeva A, Alexander MH, Besley NA, Wright TG. Interaction of the NO 3pπ Rydberg state with Ar: potential energy surfaces and spectroscopy. The Journal of Chemical Physics. 138: 214313. PMID 23758377 DOI: 10.1063/1.4808027  1
2013 Do H, Besley NA. Structure and bonding in ionized water clusters. The Journal of Physical Chemistry. A. 117: 5385-91. PMID 23738976 DOI: 10.1021/Jp405052G  1
2013 Briggs EA, Besley NA, Robinson D. QM/MM excited state molecular dynamics and fluorescence spectroscopy of BODIPY. The Journal of Physical Chemistry. A. 117: 2644-50. PMID 23461546 DOI: 10.1021/Jp312229B  1
2013 Hanson-Heine MW, George MW, Besley NA. Calculating excited state properties using Kohn-Sham density functional theory. The Journal of Chemical Physics. 138: 064101. PMID 23425455 DOI: 10.1063/1.4789813  1
2013 Capano G, Penfold TJ, Besley NA, Milne CJ, Reinhard M, Rittmann-Frank H, Glatzel P, Abela R, Rothlisberger U, Chergui M, Tavernelli I. The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3 ]2+ Chemical Physics Letters. 580: 179-184. DOI: 10.1016/J.Cplett.2013.06.060  1
2012 Do H, Besley NA. Structural optimization of molecular clusters with density functional theory combined with basin hopping. The Journal of Chemical Physics. 137: 134106. PMID 23039584 DOI: 10.1063/1.4755994  1
2012 Do H, Besley NA. Theoretical study of the electronic spectra of small molecules that incorporate analogues of the copper-cysteine bond. The Journal of Physical Chemistry. A. 116: 8507-14. PMID 22830636 DOI: 10.1021/Jp305807Z  1
2012 Ershova OV, Besley NA. Can density functional theory describe the NO(X2Π)-Ar and NO(A2Σ+)-Ar van der Waals complexes? The Journal of Chemical Physics. 136: 244313. PMID 22755580 DOI: 10.1063/1.4730302  1
2012 Hanson-Heine MW, George MW, Besley NA. Rapid anharmonic vibrational corrections derived from partial Hessian analysis. The Journal of Chemical Physics. 136: 224102. PMID 22713031 DOI: 10.1063/1.4727853  1
2012 Hanson-Heine MW, George MW, Besley NA. Investigating the calculation of anharmonic vibrational frequencies using force fields derived from density functional theory. The Journal of Physical Chemistry. A. 116: 4417-25. PMID 22483009 DOI: 10.1021/Jp301670F  1
2012 Besley NA. Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water Chemical Physics Letters. 542: 42-46. DOI: 10.1016/J.Cplett.2012.05.059  1
2012 Skowron ST, Besley NA. Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems Theoretical Chemistry Accounts. 131: 1-8. DOI: 10.1007/S00214-012-1267-Y  1
2012 Besley NA. Time dependent density functional theory calculations of core excited states Theoretical and Computational Developments in Modern Density Functional Theory. 149-168.  1
2011 Chamberlain TW, Meyer JC, Biskupek J, Leschner J, Santana A, Besley NA, Bichoutskaia E, Kaiser U, Khlobystov AN. Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale. Nature Chemistry. 3: 732-7. PMID 21860464 DOI: 10.1038/Nchem.1115  1
2011 Robinson D, Besley NA, O'Shea P, Hirst JD. Water order profiles on phospholipid/cholesterol membrane bilayer surfaces. Journal of Computational Chemistry. 32: 2613-8. PMID 21633961 DOI: 10.1002/Jcc.21840  1
2011 Robinson D, Besley NA, O'Shea P, Hirst JD. Di-8-ANEPPS emission spectra in phospholipid/cholesterol membranes: a theoretical study. The Journal of Physical Chemistry. B. 115: 4160-7. PMID 21425824 DOI: 10.1021/Jp1111372  1
2011 Gaigeot MP, Besley NA, Hirst JD. Modeling the infrared and circular dichroism spectroscopy of a bridged cyclic diamide. The Journal of Physical Chemistry. B. 115: 5526-35. PMID 21344909 DOI: 10.1021/Jp111140F  1
2011 Besley NA, Robinson D. Theoretical simulation of the spectroscopy and dynamics of a red copper protein. Faraday Discussions. 148: 55-70; discussion 97. PMID 21322477 DOI: 10.1039/C004231E  1
2011 Ershova OV, Besley NA. Theoretical calculations of the excited state potential energy surfaces of nitric oxide Chemical Physics Letters. 513: 179-183. DOI: 10.1016/J.Cplett.2011.07.089  1
2011 Buckley MW, Besley NA. A theoretical study of the near edge X-ray absorption fine structure of amino acids and proteins Chemical Physics Letters. 501: 540-546. DOI: 10.1016/J.Cplett.2010.12.004  1
2010 Besley NA, Asmuruf FA. Time-dependent density functional theory calculations of the spectroscopy of core electrons. Physical Chemistry Chemical Physics : Pccp. 12: 12024-39. PMID 20714478 DOI: 10.1039/C002207A  1
2010 Robinson D, Besley NA. Modelling the spectroscopy and dynamics of plastocyanin. Physical Chemistry Chemical Physics : Pccp. 12: 9667-76. PMID 20532328 DOI: 10.1039/C001805H  1
2010 Chuvilin A, Kaiser U, Bichoutskaia E, Besley NA, Khlobystov AN. Direct transformation of graphene to fullerene. Nature Chemistry. 2: 450-3. PMID 20489712 DOI: 10.1038/Nchem.644  1
2009 Besley NA, Peach MJ, Tozer DJ. Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals. Physical Chemistry Chemical Physics : Pccp. 11: 10350-8. PMID 19890519 DOI: 10.1039/B912718F  1
2009 Robinson D, Besley NA, O'Shea P, Hirst JD. Calculating the fluorescence of 5-hydroxytryptophan in proteins. The Journal of Physical Chemistry. B. 113: 14521-8. PMID 19795822 DOI: 10.1021/Jp9071108  1
2009 Besley NA, Gilbert AT, Gill PM. Self-consistent-field calculations of core excited states. The Journal of Chemical Physics. 130: 124308. PMID 19334831 DOI: 10.1063/1.3092928  1
2009 Robinson D, Besley NA, Lunt EA, O'Shea P, Hirst JD. Electronic structure of 5-hydroxyindole: from gas phase to explicit solvation. The Journal of Physical Chemistry. B. 113: 2535-41. PMID 19195993 DOI: 10.1021/Jp808943D  1
2009 Asmuruf FA, Besley NA. 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. DOI: 10.1016/J.Susc.2008.10.043  1
2008 Gilbert AT, Besley NA, Gill PM. Self-consistent field calculations of excited states using the maximum overlap method (MOM). The Journal of Physical Chemistry. A. 112: 13164-71. PMID 18729344 DOI: 10.1021/Jp801738F  1
2008 Asmuruf FA, Besley NA. Time dependent density functional theory study of the near-edge x-ray absorption fine structure of benzene in gas phase and on metal surfaces. The Journal of Chemical Physics. 129: 064705. PMID 18715100 DOI: 10.1063/1.2967190  1
2008 Besley NA, Noble A. NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes. The Journal of Chemical Physics. 128: 101102. PMID 18345870 DOI: 10.1063/1.2894538  1
2008 Besley NA, Bryan JA. Partial Hessian vibrational analysis of organic molecules adsorbed on Si(100) Journal of Physical Chemistry C. 112: 4308-4314. DOI: 10.1021/Jp076167X  1
2008 Asmuruf FA, Besley NA. Calculation of near-edge X-ray absorption fine structure with the CIS(D) method Chemical Physics Letters. 463: 267-271. DOI: 10.1016/J.Cplett.2008.08.054  1
2007 Besley NA. Computing protein infrared spectroscopy with quantum chemistry. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 365: 2799-812. PMID 17855213 DOI: 10.1098/Rsta.2007.0018  1
2007 Besley NA, Metcalf KA. Computation of the amide I band of polypeptides and proteins using a partial Hessian approach. The Journal of Chemical Physics. 126: 035101. PMID 17249900 DOI: 10.1063/1.2426344  1
2007 Besley NA, Noble A. 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. 111: 3333-3340. DOI: 10.1021/Jp065160X  1
2006 Besley NA, Doltsinis NL. Ab Initio Finite-Temperature Electronic Absorption Spectrum of Formamide. Journal of Chemical Theory and Computation. 2: 1598-604. PMID 26627030 DOI: 10.1021/Ct600244Z  1
2006 Besley NA. Application of Wigner and Husimi intracule based electron correlation models to excited states. The Journal of Chemical Physics. 125: 074104. PMID 16942319 DOI: 10.1063/1.2244561  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  1
2006 Gill PM, Crittenden DL, O'Neill DP, Besley NA. A family of intracules, a conjecture and the electron correlation problem. Physical Chemistry Chemical Physics : Pccp. 8: 15-25. PMID 16482241 DOI: 10.1039/B511472A  1
2006 Besley NA, Blundy AJ. Electronic excited states of Si(100) and organic molecules adsorbed on Si(100). The Journal of Physical Chemistry. B. 110: 1701-10. PMID 16471736 DOI: 10.1021/Jp055191C  1
2006 Besley NA, Doltsinis NL. Ab initio finite-temperature electronic absorption spectrum of formamide Journal of Chemical Theory and Computation. 2: 1598-1604. DOI: 10.1021/ct600244z  1
2005 Rogers DM, Besley NA, O'Shea P, Hirst JD. Modeling the absorption spectrum of tryptophan in proteins. The Journal of Physical Chemistry. B. 109: 23061-9. PMID 16854004 DOI: 10.1021/Jp053309J  1
2005 Besley NA, Titman JJ, Wright MD. Theoretical study of the 13C NMR spectroscopy of single-walled carbon nanotubes. Journal of the American Chemical Society. 127: 17948-53. PMID 16351126 DOI: 10.1021/Ja055888B  1
2005 Boatwright A, Besley NA, Curtis S, Wright RR, Stace AJ. A systematic shift in the electronic spectra of substituted benzene molecules trapped in helium nanodroplets. The Journal of Chemical Physics. 123: 21102. PMID 16050734 DOI: 10.1063/1.1988309  1
2005 Besley NA. Theoretical study of the electronic spectroscopy of CO adsorbed on Pt(111). The Journal of Chemical Physics. 122: 184706. PMID 15918746 DOI: 10.1063/1.1891687  1
2005 Besley NA. Computation of Husimi intracules Chemical Physics Letters. 409: 63-69. DOI: 10.1016/J.Cplett.2005.04.095  1
2004 Besley NA, Oakley MT, Cowan AJ, Hirst JD. A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides. Journal of the American Chemical Society. 126: 13502-11. PMID 15479106 DOI: 10.1021/Ja047603L  1
2004 Besley NA, Gill PM. Atomic and molecular intracules for excited states. The Journal of Chemical Physics. 120: 7290-7. PMID 15267638 DOI: 10.1063/1.1690233  1
2004 Besley NA. Ab initio modeling of amide vibrational bands in solution Journal of Physical Chemistry A. 108: 10794-10800. DOI: 10.1021/Jp046073C  1
2004 Besley NA. Calculation of the electronic spectra of molecules in solution and on surfaces Chemical Physics Letters. 390: 124-129. DOI: 10.1016/J.Cplett.2004.04.004  1
2004 Gill PMW, Besley NA, O'Neill DP. Wigner intracule for the kellner helium-like Ions International Journal of Quantum Chemistry. 100: 166-171. DOI: 10.1002/Qua.20125  1
2003 Phillips MA, Besley NA, Gill PMW, Moriarty P. Empirical density functional and the adsorption of organic molecules on Si(100) Physical Review B - Condensed Matter and Materials Physics. 67: 353091-353099. DOI: 10.1103/Physrevb.67.035309  1
2003 Besley NA, O'Neill DP, Gill PMW. Computation of molecular Hartree-Fock Wigner intracules Journal of Chemical Physics. 118: 2033-2038. DOI: 10.1063/1.1532311  1
2003 Gill PMW, O'Neill DP, Besley NA. Two-electron distribution functions and intracules Theoretical Chemistry Accounts. 109: 241-250. DOI: 10.1007/S00214-002-0411-5  1
2002 Colley CS, Grills DC, Besley NA, Jockusch S, Matousek P, Parker AW, Towrie M, Turro NJ, Gill PM, George MW. Probing the reactivity of photoinitiators for free radical polymerization: time-resolved infrared spectroscopic study of benzoyl radicals. Journal of the American Chemical Society. 124: 14952-8. PMID 12475337 DOI: 10.1021/Ja026099M  1
2002 Besley NA, Lee AM, Gill PMW. Computation and analysis of molecular Hartree-Fock momentum intracules Molecular Physics. 100: 1763-1770. DOI: 10.1080/00268970110111779  1
2000 Besley NA, Brienne MJ, Hirst JD. Electronic structure of a rigid cyclic diamide Journal of Physical Chemistry B. 104: 12371-12377. DOI: 10.1021/Jp0024524  1
2000 Besley NA, Hirst JD. Hydrogen bonding in protein circular dichroism calculations Journal of Molecular Structure: Theochem. 506: 161-167. DOI: 10.1016/S0166-1280(00)00409-7  1
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Besley NA, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W  1
2000 Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Besley NA, et al. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. 21: 1532-1548.  1
1999 Hirst JD, Besley NA. Response to "Comment on 'Improving protein circular dichroism calculations in the far-ultraviolet through reparameterizing the amide chromophore' " [J. Chem. Phys. 111, 2844 (1999)] Journal of Chemical Physics. 111: 2846-2847. DOI: 10.1063/1.479563  1
1999 Dobbyn AJ, Connor JNL, Besley NA, Knowles PJ, Schatz GC. Coupled ab initio potential energy surfaces for the reaction Cl(2P) + HCl → ClH + Cl(2P) Physical Chemistry Chemical Physics. 1: 957-966. DOI: 10.1039/A808183B  1
1999 Besley NA, Hirst JD. Theoretical studies toward quantitative protein circular dichroism calculations Journal of the American Chemical Society. 121: 9636-9644. DOI: 10.1021/Ja990627L  1
1999 Besley NA, Hirst JD. Ab initio study of the electronic spectrum of formamide with explicit solvent Journal of the American Chemical Society. 121: 8559-8566. DOI: 10.1021/Ja990064D  1
1998 Besley NA, McCaffery AJ, Osborne MA, Rawi Z. 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. 31: 4267-4282. DOI: 10.1088/0953-4075/31/19/014  1
1998 Besley NA, Hirst JD. Ab initio study of the effect of solvation on the electronic spectra of formamide and N-methylacetamide Journal of Physical Chemistry A. 102: 10791-10797. DOI: 10.1021/Jp982645F  1
1995 AlWahabi ZT, Besley NA, McCaffery AJ, Osborne MA, Rawi Z. Dynamical angular momentum models for rotational transfer in polyatomic molecules The Journal of Chemical Physics. 102: 7945-7952. DOI: 10.1063/1.468993  1
1995 Besley NA, Johnston RL, Stace AJ, Uppenbrink J. Theoretical study of the structures and stabilities of iron clusters Journal of Molecular Structure: Theochem. 341: 75-90. DOI: 10.1016/0166-1280(95)04207-M  1
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