JohnMitchellHerbertMD

PubMed

• 26 citations
  Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dyn...
  Zachary C. Holden, Bhaskar Rana, John M. Herbert> ;The Journal of Chemical Physics. 2019 Apr 14
• 3 citations
  Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states.
  Adrian F. Morrison, Evgeny Epifanovsky, John M. Herbert> ;Journal of Computational Chemistry. 2018 Oct 5
• 23 citations
  Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation.
  Ying Zhu, John M. Herbert> ;The Journal of Chemical Physics. 2018 Jan 31
• 16 citations
  Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and applic...
  Adrian F. Morrison, John M. Herbert> ;The Journal of Chemical Physics. 2017 Jun 14
• 35 citations
  On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution
  Jan-Michael Mewes, John M. Herbert, Andreas Dreuw> ;Physical Chemistry Chemical Physics. 2017 Jan 4
• 45 citations
  The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species.
  Marc P. Coons, Zhi-Qiang You, John M. Herbert> ;Journal of the American Chemical Society. 2016 Aug 19
• 15 citations
  Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1.
  Zhi-Qiang You, John M. Herbert> ;Journal of Chemical Theory and Computation. 2016 Aug 15
• 56 citations
  Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
  Ka Un Lao, John M. Herbert> ;Journal of Chemical Theory and Computation. 2016 May 6
• 50 citations
  Understanding the many-body expansion for large systems. II. Accuracy considerations
  Ka Un Lao, Kuan-Yu Liu, Ryan M. Richard, John M. Herbert> ;The Journal of Chemical Physics. 2016 Apr 22
• 58 citations
  Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.
  John M. Herbert, Xing Zhang, Adrian F. Morrison, Jie Liu> ;Accounts of Chemical Research. 2016 Apr 21
• A Network Biology Approach Identifies Molecular Cross-Talk between Normal Prostate Epithelial and Prostate Carcinoma Cells.
  Trevino V, Cassese A, Nagy Z, Zhuang X, Herbert J, Antzack P, Clarke K, Davies N, Rahman A, Campbell MJ, Guindani M, Bicknell R, Vannucci M, Falciani F> ;PLoS Comput. Biol.. 2016-04-01
• 45 citations
  Pair-Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular ...
  Jie Liu, John M. Herbert> ;Journal of Chemical Theory and Computation. 2016 Jan 22
• 15 citations
  Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution
  Jie Liu, John M. Herbert> ;Journal of Chemical Theory and Computation. 2016 Jan 12
• 36 citations
  Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method
  Gerhard König, Ye Mei, Frank C. Pickard, Andrew C. Simmonett, Benjamin T. Miller, John M. Herbert, H. Lee Woodcock, Bernard R. Brooks, Yihan Shao> ;Journal of Chemical Theory and Computation. 2016 Jan 12
• 50 citations
  Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energ...
  Xing Zhang, John M. Herbert> ;The Journal of Chemical Physics. 2015 Dec 17
• 42 citations
  Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
  Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, John M. Herbert> ;The Journal of Chemical Physics. 2015 Nov 28
• 30 citations
  Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube
  Adrian F. Morrison, John M. Herbert> ;The Journal of Physical Chemistry Letters. 2015 Oct 23
• 24 citations
  An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers.
  Jie Liu, John M. Herbert> ;The Journal of Chemical Physics. 2015 Jul 17
• 8 citations
  What Is the Price of Open-Source Software?
  Anna I. Krylov, John M. Herbert, Filipp Furche, Martin Head-Gordon, Peter J. Knowles, Roland Lindh, Frederick R. Manby, Peter Pulay, Chris-Kriton Skylaris, Hans-Joachi...> ;The Journal of Physical Chemistry Letters. 2015 Jul 16
• Inference of Low and High-Grade Glioma Gene Regulatory Networks Delineates the Role of Rnd3 in Establishing Multiple Hallmarks of Cancer.
  Clarke K, Daubon T, Turan N, Soulet F, Mohd Zahari M, Ryan KR, Durant S, He S, Herbert J, Ankers J, Heath JK, Bjerkvig R, Bicknell R, Hotchin NA, Bikfalvi A, Falciani F> ;PLoS Genet.. 2015-07-01
• 15 citations
  A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics
  Min Gao, Subhradip Paul, Charles D. Schwieters, Zhi-Qiang You, Hui Shao, John M. Herbert, Jon R. Parquette, Christopher P. Jaroniec> ;The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 2015 Jun 9
• 74 citations
  Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
  Ka Un Lao, Rainer Schäffer, Georg Jansen, John M. Herbert> ;Journal of Chemical Theory and Computation. 2015 May 4
• 91 citations
  Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.
  Jan-Michael Mewes, Zhi-Qiang You, Michael Wormit, Thomas Kriesche, John M. Herbert, Andreas Dreuw> ;The Journal of Physical Chemistry. A. 2015 Feb 20
• 52 citations
  Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach
  Xing Zhang, John M. Herbert> ;The Journal of Chemical Physics. 2015 Feb 11
• 12 citations
  Erratum: "Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets" [J. Chem. Phys. 139, 244108 (2013)].
  Zachary C. Holden, Ryan M. Richard, John M. Herbert> ;The Journal of Chemical Physics. 2015 Feb 3
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