| 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 | 3017 | 2015 |
| 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 | 2937 | 2006 |
| 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 | 685 | 2000 |
| 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), 2021 | 636 | 2021 |
| 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 | 552 | 2008 |
| Direct transformation of graphene to fullerene A Chuvilin, U Kaiser, E Bichoutskaia, NA Besley, AN Khlobystov Nature chemistry 2 (6), 450-453, 2010 | 424 | 2010 |
| Self-consistent-field calculations of core excited states NA Besley, ATB Gilbert, PMW Gill The Journal of chemical physics 130 (12), 2009 | 309 | 2009 |
| 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 | 257 | 2010 |
| 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 | 200 | 2009 |
| 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 | 185 | 2016 |
| Theoretical studies toward quantitative protein circular dichroism calculations NA Besley, JD Hirst Journal of the American Chemical Society 121 (41), 9636-9644, 1999 | 179 | 1999 |
| 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 | 160 | 2002 |
| 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 | 107 | 1999 |
| 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 | 95 | 2011 |
| 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 | 89 | 2007 |
| Density functional theory based methods for the calculation of X-ray spectroscopy NA Besley Accounts of Chemical Research 53 (7), 1306-1315, 2020 | 84 | 2020 |
| Phys. Chem. Chem. Phys. Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys 8, 3172, 2006 | 83 | 2006 |
| 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 | 83 | 2006 |
| 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 | 81 | 1998 |
| 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 | 80 | 2004 |
