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John M. Herbert
John M. Herbert
Professor of Chemistry & Biochemistry, Ohio State University
Bestätigte E-Mail-Adresse bei chemistry.ohio-state.edu - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
30102015
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
29982006
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
7022009
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
6322021
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
3532008
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
2222012
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
2062009
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
2032010
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
1992008
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
1892011
The hydrated electron
JM Herbert, MP Coons
Annual Review of Physical Chemistry 68, 447-472, 2017
1852017
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
1592005
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
1362015
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
1332010
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
1252010
Comment on "Does the hydrated electron occupy a cavity?"
LD Jacobson, JM Herbert
Science 331 (6023), 1387, 2011
117*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
1152005
Fantasy versus reality in fragment-based quantum chemistry
JM Herbert
The Journal of Chemical Physics 151 (17), 170901, 2019
1142019
Dielectric continuum methods for quantum chemistry
JM Herbert
Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (4), e1519, 2021
1102021
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory
X Zhang, JM Herbert
The Journal of Chemical Physics 141 (6), 064104, 2014
1102014
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