| Gaussian 98, revision a. 7, Gaussian MJ Frisch, GW Trucks, HB Schlegel, GE Scuseria, MA Robb, ... Inc., Pittsburgh, PA 12, 1998 | 21228 | 1998 |
| Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections JD Chai, M Head-Gordon Physical Chemistry Chemical Physics 10 (44), 6615-6620, 2008 | 10458 | 2008 |
| A fifth-order perturbation comparison of electron correlation theories K Raghavachari, GW Trucks, JA Pople, M Head-Gordon Chemical Physics Letters 157 (6), 479-483, 1989 | 8344 | 1989 |
| Quadratic configuration interaction. A general technique for determining electron correlation energies JA Pople, M Head‐Gordon, K Raghavachari The Journal of chemical physics 87 (10), 5968-5975, 1987 | 5067 | 1987 |
| Systematic optimization of long-range corrected hybrid density functionals JD Chai, M Head-Gordon The Journal of chemical physics 128 (8), 084106, 2008 | 3156 | 2008 |
| MP2 energy evaluation by direct methods M Head-Gordon, JA Pople, MJ Frisch Chemical physics letters 153 (6), 503-506, 1988 | 3147 | 1988 |
| 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 | 2838 | 2006 |
| 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 | 2720 | 2015 |
| Single-reference ab initio methods for the calculation of excited states of large molecules A Dreuw, M Head-Gordon Chemical reviews 105 (11), 4009-4037, 2005 | 2700 | 2005 |
| Toward a systematic molecular orbital theory for excited states JB Foresman, M Head-Gordon, JA Pople, MJ Frisch The Journal of Physical Chemistry 96 (1), 135-149, 1992 | 2677 | 1992 |
| A direct MP2 gradient method MJ Frisch, M Head-Gordon, JA Pople Chemical Physics Letters 166 (3), 275-280, 1990 | 1986 | 1990 |
| Gaussian‐1 theory: A general procedure for prediction of molecular energies JA Pople, M Head‐Gordon, DJ Fox, K Raghavachari, LA Curtiss The Journal of Chemical Physics 90 (10), 5622-5629, 1989 | 1914 | 1989 |
| Time-dependent density functional theory within the Tamm–Dancoff approximation S Hirata, M Head-Gordon Chemical Physics Letters 314 (3-4), 291-299, 1999 | 1889 | 1999 |
| Gaussian 98, revision A. 7; Gaussian W Chen, MW Wong, JL Andres, M Head-Gordon, ES Replogle, JA Pople Inc.: Pittsburgh, PA, 1998 | 1875 | 1998 |
| Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin− bacteriochlorin and bacteriochlorophyll− spheroidene … A Dreuw, M Head-Gordon Journal of the American Chemical Society 126 (12), 4007-4016, 2004 | 1781 | 2004 |
| Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange A Dreuw, JL Weisman, M Head-Gordon The Journal of chemical physics 119 (6), 2943-2946, 2003 | 1685 | 2003 |
| Semi-direct algorithms for the MP2 energy and gradient MJ Frisch, M Head-Gordon, JA Pople Chemical physics letters 166 (3), 281-289, 1990 | 1498 | 1990 |
| Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals N Mardirossian, M Head-Gordon Molecular Physics 115 (19), 2315-2372, 2017 | 1413 | 2017 |
| Current status of the AMOEBA polarizable force field JW Ponder, C Wu, P Ren, VS Pande, JD Chodera, MJ Schnieders, ... The journal of physical chemistry B 114 (8), 2549-2564, 2010 | 1309 | 2010 |
| Simulated quantum computation of molecular energies A Aspuru-Guzik, AD Dutoi, PJ Love, M Head-Gordon Science 309 (5741), 1704-1707, 2005 | 1185 | 2005 |
