| 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 | 3078 | 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 | 3029 | 2006 |
| A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge … MA Rohrdanz, KM Martins, JM Herbert The Journal of Chemical Physics 130 (5), 054112, 2009 | 722 | 2009 |
| 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 | 697 | 2021 |
| Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory MA Rohrdanz, JM Herbert The Journal of Chemical Physics 129 (3), 034107, 2008 | 359 | 2008 |
| Reduced-density-matrix mechanics: with application to many-electron atoms and molecules AJ Coleman, M Rosina, DA Mazziotti, RM Erdahl, BJ Braams, JK Percus, ... John Wiley & Sons, Inc. 134, 1-9, 2007 | 343 | 2007 |
| A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory RM Richard, JM Herbert The Journal of Chemical Physics 137 (6), 064113, 2012 | 227 | 2012 |
| A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach AW Lange, JM Herbert The Journal of Chemical Physics 133 (24), 244111, 2010 | 208 | 2010 |
| Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the 1ππ* excitonic bright states AW Lange, JM Herbert Journal of the American Chemical Society 131 (11), 3913-3922, 2009 | 207 | 2009 |
| Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory AW Lange, MA Rohrdanz, JM Herbert The Journal of Physical Chemistry B 112 (20), 6304-6308, 2008 | 200 | 2008 |
| Time-dependent density-functional description of the 1La state in polycyclic aromatic hydrocarbons: Charge-transfer character in disguise? RM Richard, JM Herbert Journal of Chemical Theory and Computation 7 (5), 1296-1306, 2011 | 195 | 2011 |
| The hydrated electron JM Herbert, MP Coons Annual Review of Physical Chemistry 68, 447-472, 2017 | 189 | 2017 |
| Calculation of electron detachment energies for water cluster anions: An appraisal of electronic structure methods, with application to (H2O)20- and (H2O)24- JM Herbert, M Head-Gordon The Journal of Physical Chemistry A 109 (23), 5217-5229, 2005 | 162 | 2005 |
| Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution JM Mewes, ZQ You, M Wormit, T Kriesche, JM Herbert, A Dreuw The Journal of Physical Chemistry A 119 (21), 5446-5464, 2015 | 141 | 2015 |
| Noncovalent interactions in extended systems described by the effective fragment potential method: Theory and application to nucleobase oligomers D Ghosh, D Kosenkov, V Vanovschi, CF Williams, JM Herbert, MS Gordon, ... The Journal of Physical Chemistry A 114 (48), 12739, 2010 | 135 | 2010 |
| Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces AW Lange, JM Herbert The Journal of Physical Chemistry Letters 1 (2), 556-561, 2010 | 128 | 2010 |
| Dielectric continuum methods for quantum chemistry JM Herbert Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (4), e1519, 2021 | 119 | 2021 |
| Fantasy versus reality in fragment-based quantum chemistry JM Herbert The Journal of Chemical Physics 151 (17), 170901, 2019 | 118 | 2019 |
| Comment on "Does the hydrated electron occupy a cavity?" LD Jacobson, JM Herbert Science 331 (6023), 1387, 2011 | 116* | 2011 |
| Accelerated, energy-conserving Born–Oppenheimer molecular dynamics via Fock matrix extrapolation JM Herbert, M Head-Gordon Physical Chemistry Chemical Physics 7 (18), 3269-3275, 2005 | 116 | 2005 |
Ka Un LaoAssistant Professor of Chemistry, Virginia Commonwealth University在 vcu.edu 的电子邮件经过验证
