| Year |
Citation |
Score |
| 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 |
0.419 |
|
| 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 |
0.426 |
|
| 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 |
0.318 |
|
| 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 |
0.453 |
|
| 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 |
0.374 |
|
| 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 |
0.417 |
|
| 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 |
0.35 |
|
| 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 |
0.417 |
|
| 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 |
0.409 |
|
| 2019 |
Northey T, Norell J, Fouda AEA, Besley NA, Odelius M, Penfold TJ. Ultrafast nonadiabatic dynamics probed by nitrogen K-edge absorption spectroscopy. Physical Chemistry Chemical Physics : Pccp. 22: 2667-2676. PMID 31464301 DOI: 10.1039/C9Cp03019K |
0.432 |
|
| 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 |
0.422 |
|
| 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 |
0.331 |
|
| 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 |
0.347 |
|
| 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 |
0.309 |
|
| 2019 |
Hanson-Heine MW, George MW, Besley NA. Electronically excited state geometries and vibrational frequencies calculated using the algebraic diagrammatic construction scheme for the polarization propagator Chemical Physics Letters. 726: 62-68. DOI: 10.1016/J.Cplett.2019.04.038 |
0.39 |
|
| 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 |
0.335 |
|
| 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 |
0.387 |
|
| 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 |
0.354 |
|
| 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 |
0.42 |
|
| 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 |
0.364 |
|
| 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 |
0.392 |
|
| 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 |
0.362 |
|
| 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 |
0.412 |
|
| 2018 |
Hanson-Heine MWD, George MW, Besley NA. Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems Molecular Physics. 116: 1452-1459. DOI: 10.1080/00268976.2018.1430388 |
0.434 |
|
| 2018 |
Hanson-Heine MW, George MW, Besley NA. Basis sets for the calculation of core-electron binding energies Chemical Physics Letters. 699: 279-285. DOI: 10.1016/J.Cplett.2018.03.066 |
0.404 |
|
| 2018 |
Hanson-Heine MW, George MW, Besley NA. Density functional theory calculations of the non-resonant and resonant X-ray emission spectroscopy of carbon fullerenes and nanotubes Chemical Physics Letters. 696: 119-124. DOI: 10.1016/J.Cplett.2018.02.028 |
0.394 |
|
| 2018 |
Hanson-Heine MW, Calladine JA, Yang J, Towrie M, Horvath R, Besley NA, George MW. A combined time-resolved infrared and density functional theory study of the lowest excited states of 9-fluorenone and 2-naphthaldehyde Chemical Physics. 512: 44-52. DOI: 10.1016/J.Chemphys.2018.04.014 |
0.439 |
|
| 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 |
0.357 |
|
| 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 |
0.392 |
|
| 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 |
0.406 |
|
| 2017 |
Hanson-Heine MWD, George MW, Besley NA. Kohn-Sham density functional theory calculations of non-resonant and resonant x-ray emission spectroscopy The Journal of Chemical Physics. 146: 094106. DOI: 10.1063/1.4977178 |
0.401 |
|
| 2017 |
Tailor PM, Wheatley RJ, Besley NA. An empirical force field for the simulation of the vibrational spectroscopy of carbon nanomaterials Carbon. 113: 299-308. DOI: 10.1016/J.Carbon.2016.11.059 |
0.356 |
|
| 2017 |
Fouda AEA, Besley NA. Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-017-2181-0 |
0.426 |
|
| 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 |
0.363 |
|
| 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 |
0.362 |
|
| 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 |
0.435 |
|
| 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 |
0.397 |
|
| 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 |
0.443 |
|
| 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 |
0.342 |
|
| 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 |
0.403 |
|
| 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 |
0.374 |
|
| 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 |
0.443 |
|
| 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 |
0.411 |
|
| 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 |
0.435 |
|
| 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 |
0.314 |
|
| 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 |
0.363 |
|
| 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 |
0.362 |
|
| 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 |
0.302 |
|
| 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 |
0.455 |
|
| 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 |
0.345 |
|
| 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 |
0.433 |
|
| 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 |
0.367 |
|
| 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 |
0.412 |
|
| 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 |
0.382 |
|
| 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 |
0.388 |
|
| 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 |
0.452 |
|
| 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 |
0.446 |
|
| 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 |
0.403 |
|
| 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 |
0.33 |
|
| 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 |
0.448 |
|
| 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 |
0.413 |
|
| 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 |
0.363 |
|
| 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 |
0.382 |
|
| 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 |
0.381 |
|
| 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 |
0.467 |
|
| 2012 |
Besley NA. Time dependent density functional theory calculations of core excited states Theoretical and Computational Developments in Modern Density Functional Theory. 149-168. |
0.303 |
|
| 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 |
0.372 |
|
| 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 |
0.362 |
|
| 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 |
0.424 |
|
| 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 |
0.432 |
|
| 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 |
0.406 |
|
| 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 |
0.449 |
|
| 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 |
0.446 |
|
| 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 |
0.484 |
|
| 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 |
0.384 |
|
| 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 |
0.455 |
|
| 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 |
0.411 |
|
| 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 |
0.432 |
|
| 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 |
0.368 |
|
| 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 |
0.421 |
|
| 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 |
0.332 |
|
| 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 |
0.366 |
|
| 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 |
0.459 |
|
| 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 |
0.391 |
|
| 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 |
0.462 |
|
| 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 |
0.447 |
|
| 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 |
0.419 |
|
| 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 |
0.397 |
|
| 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 |
0.386 |
|
| 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 |
0.418 |
|
| 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 |
0.424 |
|
| 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 |
0.355 |
|
| 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 |
0.384 |
|
| 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 |
0.44 |
|
| 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 |
0.474 |
|
| 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 |
0.315 |
|
| 2004 |
Besley NA. Ab initio modeling of amide vibrational bands in solution Journal of Physical Chemistry A. 108: 10794-10800. DOI: 10.1021/Jp046073C |
0.39 |
|
| 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 |
0.44 |
|
| 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 |
0.363 |
|
| 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 |
0.32 |
|
| 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 |
0.351 |
|
| 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 |
0.323 |
|
| 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 |
0.31 |
|
| 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 |
0.373 |
|
| 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 |
0.367 |
|
| 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 |
0.347 |
|
| 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 |
0.34 |
|
| 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 |
0.597 |
|
| 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 |
0.395 |
|
| 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 |
0.35 |
|
| 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 |
0.35 |
|
| 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 |
0.397 |
|
| 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 |
0.301 |
|
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