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Nicholas Besley
Nicholas Besley
Verified email at nottingham.ac.uk
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Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
27582006
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
25012015
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ...
Journal of Computational Chemistry 21 (16), 1532-1548, 2000
6642000
Self-consistent field calculations of excited states using the maximum overlap method (MOM)
ATB Gilbert, NA Besley, PMW Gill
The Journal of Physical Chemistry A 112 (50), 13164-13171, 2008
4312008
Direct transformation of graphene to fullerene
A Chuvilin, U Kaiser, E Bichoutskaia, NA Besley, AN Khlobystov
Nature chemistry 2 (6), 450-453, 2010
3732010
Self-consistent-field calculations of core excited states
NA Besley, ATB Gilbert, PMW Gill
The Journal of chemical physics 130 (12), 124308, 2009
2522009
Time-dependent density functional theory calculations of the spectroscopy of core electrons
NA Besley, FA Asmuruf
Physical Chemistry Chemical Physics 12 (38), 12024-12039, 2010
2152010
Theoretical studies toward quantitative protein circular dichroism calculations
NA Besley, JD Hirst
Journal of the American Chemical Society 121 (41), 9636-9644, 1999
1741999
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
NA Besley, MJG Peach, DJ Tozer
Physical Chemistry Chemical Physics 11 (44), 10350-10358, 2009
1612009
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
1502021
X-ray and electron spectroscopy of water
T Fransson, Y Harada, N Kosugi, NA Besley, B Winter, JJ Rehr, ...
Chemical reviews 116 (13), 7551-7569, 2016
1452016
Probing the reactivity of photoinitiators for free radical polymerization: time-resolved infrared spectroscopic study of benzoyl radicals
CS Colley, DC Grills, NA Besley, S Jockusch, P Matousek, AW Parker, ...
Journal of the American Chemical Society 124 (50), 14952-14958, 2002
1452002
Ab initio study of the electronic spectrum of formamide with explicit solvent
NA Besley, JD Hirst
Journal of the American Chemical Society 121 (37), 8559-8566, 1999
1051999
Reactions of the inner surface of carbon nanotubes and nanoprotrusion processes imaged at the atomic scale
TW Chamberlain, JC Meyer, J Biskupek, J Leschner, A Santana, ...
Nature chemistry 3 (9), 732-737, 2011
912011
Phys. Chem. Chem. Phys.
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
892006
Time-dependent density functional theory study of the X-ray absorption spectroscopy of acetylene, ethylene, and benzene on Si (100)
NA Besley, A Noble
The Journal of Physical Chemistry C 111 (8), 3333-3340, 2007
822007
A sequential molecular mechanics/quantum mechanics study of the electronic spectra of amides
NA Besley, MT Oakley, AJ Cowan, JD Hirst
Journal of the American Chemical Society 126 (41), 13502-13511, 2004
772004
Ab Initio Study of the Effect of Solvation on the Electronic Spectra of Formamide and N-Methylacetamide
NA Besley, JD Hirst
The Journal of Physical Chemistry A 102 (52), 10791-10797, 1998
771998
A family of intracules, a conjecture and the electron correlation problem
PMW Gill, DL Crittenden, DP O’Neill, NA Besley
Physical Chemistry Chemical Physics 8 (1), 15-25, 2006
762006
Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water
NA Besley
Chemical Physics Letters 542, 42-46, 2012
642012
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