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John M. Herbert - Publications

Affiliations: 
Chemistry and Biochemistry Ohio State University, Columbus, Columbus, OH 
Area:
Electronic structure theory and molecular quantum mechanics
Website:
http://chemistry.osu.edu/faculty/herbert

114 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Rana B, Herbert JM. Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical. Physical Chemistry Chemical Physics : Pccp. PMID 33245735 DOI: 10.1039/d0cp05216g  0.68
2020 Aksu H, Paul SK, Herbert JM, Dunietz BD. How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model. The Journal of Physical Chemistry. B. 124: 6998-7004. PMID 32787071 DOI: 10.1021/Acs.Jpcb.0C04032  0.4
2019 Stein CJ, Herbert JM, Head-Gordon M. The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients. The Journal of Chemical Physics. 151: 224111. PMID 31837687 DOI: 10.1063/1.5131020  1
2019 Liu KY, Herbert JM. Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry. Journal of Chemical Theory and Computation. PMID 31765559 DOI: 10.1021/Acs.Jctc.9B01095  1
2019 Paul SK, Coons MP, Herbert JM. Erratum: "Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface" [J. Chem. Phys. 148, 222834 (2018)]. The Journal of Chemical Physics. 151: 189901. PMID 31731839 DOI: 10.1063/1.5132808  1
2019 Dasgupta S, Rana B, Herbert JM. Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron. The Journal of Physical Chemistry. B. PMID 31442044 DOI: 10.1021/Acs.Jpcb.9B04895  0.68
2019 Liu KY, Carter-Fenk K, Herbert JM. Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory. The Journal of Chemical Physics. 151: 031102. PMID 31325940 DOI: 10.1063/1.5111869  1
2019 Liu J, Rana B, Liu KY, Herbert JM. Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters. 3877-3886. PMID 31251619 DOI: 10.1021/Acs.Jpclett.9B01214  1
2019 Fenk K, Lao KU, Liu KY, Herbert JM. Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion. The Journal of Physical Chemistry Letters. PMID 31063380 DOI: 10.1021/Acs.Jpclett.9B01156  1
2019 Holden ZC, Rana B, Herbert JM. Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron. The Journal of Chemical Physics. 150: 144115. PMID 30981237 DOI: 10.1063/1.5089673  1
2018 Morrison AF, Epifanovsky E, Herbert JM. Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states. Journal of Computational Chemistry. PMID 30368836 DOI: 10.1002/Jcc.25531  1
2018 Lao KU, Herbert JM. A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT). Journal of Chemical Theory and Computation. PMID 30199632 DOI: 10.1021/Acs.Jctc.8B00527  1
2018 Coons MP, Herbert JM. Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface. The Journal of Chemical Physics. 148: 222834. PMID 29907040 DOI: 10.1063/1.5023916  1
2018 Lao KU, Herbert JM. Atomic orbital implementation of extended symmetry-adapted perturbation theory (XSAPT) and benchmark calculations for large supramolecular complexes. Journal of Chemical Theory and Computation. PMID 29660288 DOI: 10.1021/Acs.Jctc.8B00058  1
2018 Zhu Y, Herbert JM. Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation. The Journal of Chemical Physics. 148: 044117. PMID 29390834 DOI: 10.1063/1.5004675  0.36
2017 Morrison AF, Herbert JM. Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene. The Journal of Chemical Physics. 146: 224110. PMID 29166040 DOI: 10.1063/1.4985607  1
2017 Liu KY, Herbert JM. Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs. The Journal of Chemical Physics. 147: 161729. PMID 29096456 DOI: 10.1063/1.4986110  1
2017 Liu KY, Liu J, Herbert JM. Accuracy of finite-difference harmonic frequencies in density functional theory. Journal of Computational Chemistry. PMID 28493404 DOI: 10.1002/Jcc.24811  1
2017 Herbert JM, Coons MP. The Hydrated Electron. Annual Review of Physical Chemistry. PMID 28375692 DOI: 10.1146/Annurev-Physchem-052516-050816  1
2017 Morrison AF, Herbert JM. Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene. The Journal of Physical Chemistry Letters. PMID 28277682 DOI: 10.1021/Acs.Jpclett.7B00230  1
2016 Mewes JM, Herbert JM, Dreuw A. On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution. Physical Chemistry Chemical Physics : Pccp. PMID 27995259 DOI: 10.1039/C6Cp05986D  1
2016 Coons MP, You ZQ, Herbert JM. The Hydrated Electron at the Surface of Neat Liquid Water Appears to Be Indistinguishable from the Bulk Species. Journal of the American Chemical Society. PMID 27505354 DOI: 10.1021/Jacs.6B06715  1
2016 You ZQ, Herbert JM. Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1. Journal of Chemical Theory and Computation. PMID 27472101 DOI: 10.1021/Acs.Jctc.6B00644  1
2016 Lao KU, Liu KY, Richard RM, Herbert JM. Understanding the many-body expansion for large systems. II. Accuracy considerations. The Journal of Chemical Physics. 144: 164105. PMID 27131529 DOI: 10.1063/1.4947087  1
2016 Herbert JM, Zhang X, Morrison AF, Liu J. Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems. Accounts of Chemical Research. PMID 27100899 DOI: 10.1021/Acs.Accounts.6B00047  1
2016 Lao KU, Herbert JM. Energy Decomposition Analysis with a Well-Defined Charge-Transfer Term for Interpreting Intermolecular Interactions. Journal of Chemical Theory and Computation. PMID 27049750 DOI: 10.1021/Acs.Jctc.6B00155  1
2016 Liu J, Herbert JM. 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 fragmentation. Journal of Chemical Theory and Computation. PMID 26730608 DOI: 10.1021/Acs.Jctc.5B00955  1
2015 Zhang X, Herbert JM. Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces. The Journal of Chemical Physics. 143: 234107. PMID 26696046 DOI: 10.1063/1.4937571  1
2015 Liu J, Herbert JM. Local excitation approximations to time-dependent density functional theory for excitation energies in solution. Journal of Chemical Theory and Computation. PMID 26636474 DOI: 10.1021/Acs.Jctc.5B00828  1
2015 You ZQ, Mewes JM, Dreuw A, Herbert JM. Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models. The Journal of Chemical Physics. 143: 204104. PMID 26627947 DOI: 10.1063/1.4936357  1
2015 König G, Mei Y, Pickard FC, Simmonett AC, Miller BT, Herbert JM, Woodcock HL, Brooks BR, Shao Y. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method. Journal of Chemical Theory and Computation. PMID 26613419 DOI: 10.1021/Acs.Jctc.5B00874  1
2015 Lao KU, Schäffer R, Jansen G, Herbert JM. Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory. Journal of Chemical Theory and Computation. 11: 2473-86. PMID 26575547 DOI: 10.1021/Ct5010593  1
2015 Morrison AF, Herbert JM. 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. The Journal of Physical Chemistry Letters. 6: 4390-6. PMID 26538050 DOI: 10.1021/Acs.Jpclett.5B02109  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What Is the Price of Open-Source Software? The Journal of Physical Chemistry Letters. 6: 2751-4. PMID 26266858 DOI: 10.1021/Acs.Jpclett.5B01258  1
2015 Liu J, Herbert JM. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers. The Journal of Chemical Physics. 143: 034106. PMID 26203013 DOI: 10.1063/1.4926837  1
2015 Gao M, Paul S, Schwieters CD, You ZQ, Shao H, Herbert JM, Parquette JR, Jaroniec CP. A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 119: 13948-13956. PMID 26120375 DOI: 10.1021/Acs.Jpcc.5B03398  1
2015 Zhang X, Herbert JM. Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach. The Journal of Chemical Physics. 142: 064109. PMID 25681889 DOI: 10.1063/1.4907376  1
2015 Holden ZC, Richard RM, Herbert JM. Erratum: "Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets" [J. Chem. Phys. 139, 244108 (2013)]. The Journal of Chemical Physics. 142: 059901. PMID 25662669 DOI: 10.1063/1.4907623  1
2015 Mewes JM, You ZQ, Wormit M, Kriesche T, Herbert JM, Dreuw A. Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution. The Journal of Physical Chemistry. A. 119: 5446-64. PMID 25629414 DOI: 10.1021/Jp511163Y  1
2015 Lao KU, Herbert JM. Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods. The Journal of Physical Chemistry. A. 119: 235-52. PMID 25408114 DOI: 10.1021/Jp5098603  1
2015 Lao KU, Schäffer R, Jansen G, Herbert JM. Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory Journal of Chemical Theory and Computation. 11: 2473-2486. DOI: 10.1021/ct5010593  1
2015 Krylov AI, Herbert JM, Furche F, Head-Gordon M, Knowles PJ, Lindh R, Manby FR, Pulay P, Skylaris CK, Werner HJ. What is the price of open-source software? Journal of Physical Chemistry Letters. 6: 2751-2754. DOI: 10.1021/acs.jpclett.5b01258  1
2014 Morrison AF, You ZQ, Herbert JM. Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates. Journal of Chemical Theory and Computation. 10: 5366-76. PMID 26583220 DOI: 10.1021/Ct500765M  1
2014 Lao KU, Herbert JM. Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals. The Journal of Chemical Physics. 140: 044108. PMID 25669506 DOI: 10.1063/1.4862644  1
2014 Zhang X, Herbert JM. Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory. The Journal of Chemical Physics. 141: 064104. PMID 25134548 DOI: 10.1063/1.4891984  1
2014 Richard RM, Lao KU, Herbert JM. Understanding the many-body expansion for large systems. I. Precision considerations. The Journal of Chemical Physics. 141: 014108. PMID 25005278 DOI: 10.1063/1.4885846  1
2014 Richard RM, Lao KU, Herbert JM. Aiming for benchmark accuracy with the many-body expansion. Accounts of Chemical Research. 47: 2828-36. PMID 24883986 DOI: 10.1021/Ar500119Q  1
2014 Uhlig F, Herbert JM, Coons MP, Jungwirth P. Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations. The Journal of Physical Chemistry. A. 118: 7507-15. PMID 24576141 DOI: 10.1021/Jp5004243  1
2014 Zhang X, Herbert JM. Excited-state deactivation pathways in uracil versus hydrated uracil: solvatochromatic shift in the (1)nπ* state is the key. The Journal of Physical Chemistry. B. 118: 7806-17. PMID 24428679 DOI: 10.1021/Jp412092F  1
2014 Morrison AF, You ZQ, Herbert JM. Ab initio implementation of the Frenkel-Davydov exciton model: A naturally parallelizable approach to computing collective excitations in crystals and aggregates Journal of Chemical Theory and Computation. 10: 5366-5376. DOI: 10.1021/ct500765m  1
2013 Richard RM, Lao KU, Herbert JM. Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion. The Journal of Physical Chemistry Letters. 4: 2674-80. PMID 26706713 DOI: 10.1021/Jz401368U  1
2013 Richard RM, Herbert JM. Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches. Journal of Chemical Theory and Computation. 9: 1408-16. PMID 26587603 DOI: 10.1021/Ct300985H  1
2013 Holden ZC, Richard RM, Herbert JM. Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets. The Journal of Chemical Physics. 139: 244108. PMID 24387358 DOI: 10.1063/1.4850655  1
2013 Richard RM, Lao KU, Herbert JM. Approaching the complete-basis limit with a truncated many-body expansion. The Journal of Chemical Physics. 139: 224102. PMID 24329051 DOI: 10.1063/1.4836637  1
2013 Lao KU, Herbert JM. An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method. The Journal of Chemical Physics. 139: 034107. PMID 23883010 DOI: 10.1063/1.4813523  1
2013 Richard RM, Lao KU, Herbert JM. Achieving the CCSD(T) basis-set limit in sizable molecular clusters: Counterpoise corrections for the many-body expansion Journal of Physical Chemistry Letters. 4: 2674-2680. DOI: 10.1021/jz401368u  1
2013 Richard RM, Herbert JM. Many-body expansion with overlapping fragments: Analysis of two approaches Journal of Chemical Theory and Computation. 9: 1408-1416. DOI: 10.1021/ct300985h  1
2013 Jacobson LD, Richard RM, Lao KU, Herbert JM. Efficient monomer-based quantum chemistry methods for molecular and ionic clusters Annual Reports in Computational Chemistry. 9: 25-58. DOI: 10.1016/B978-0-444-62672-1.00002-9  1
2012 Lange AW, Herbert JM. Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects. Journal of Chemical Theory and Computation. 8: 4381-4392. PMID 26605600 DOI: 10.1021/Ct300493Y  1
2012 Lange AW, Herbert JM. Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb Operator. Journal of Chemical Theory and Computation. 8: 1999-2011. PMID 26593834 DOI: 10.1021/Ct300111M  1
2012 Richard RM, Herbert JM. A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory. The Journal of Chemical Physics. 137: 064113. PMID 22897261 DOI: 10.1063/1.4742816  1
2012 Herbert JM, Jacobson LD, Lao KU, Rohrdanz MA. Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory. Physical Chemistry Chemical Physics : Pccp. 14: 7679-99. PMID 22511183 DOI: 10.1039/C2Cp24060B  1
2012 Lao KU, Herbert JM. Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory. The Journal of Physical Chemistry. A. 116: 3042-7. PMID 22335625 DOI: 10.1021/Jp300109Y  1
2012 Lao KU, Herbert JM. Accurate intermolecular interactions at dramatically reduced cost: XPol+SAPT with empirical dispersion Journal of Physical Chemistry Letters. 3: 3241-3248. DOI: 10.1021/Jz301015P  1
2012 Lange AW, Herbert JM. Improving generalized born models by exploiting connections to polarizable continuum models. II. Corrections for salt effects Journal of Chemical Theory and Computation. 8: 4381-4392. DOI: 10.1021/ct300493y  1
2012 Lange AW, Herbert JM. Improving generalized born models by exploiting connections to polarizable continuum models. I. An improved effective coulomb operator Journal of Chemical Theory and Computation. 8: 1999-2011. DOI: 10.1021/ct300111m  1
2011 Richard RM, Herbert JM. Time-Dependent Density-Functional Description of the (1)La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise? Journal of Chemical Theory and Computation. 7: 1296-306. PMID 26610124 DOI: 10.1021/Ct100607W  1
2011 Jacobson LD, Herbert JM. A Simple Algorithm for Determining Orthogonal, Self-Consistent Excited-State Wave Functions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous Electron. Journal of Chemical Theory and Computation. 7: 2085-2093. PMID 26606480 DOI: 10.1021/Ct200265T  1
2011 Herbert JM, Jacobson LD. Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory. The Journal of Physical Chemistry. A. 115: 14470-83. PMID 22032635 DOI: 10.1021/Jp206391D  1
2011 Jacobson LD, Herbert JM. Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions. Journal of the American Chemical Society. 133: 19889-99. PMID 22026436 DOI: 10.1021/Ja208024P  1
2011 Lange AW, Herbert JM. A simple polarizable continuum solvation model for electrolyte solutions. The Journal of Chemical Physics. 134: 204110. PMID 21639427 DOI: 10.1063/1.3592372  1
2011 Jacobson LD, Herbert JM. Comment on "Does the hydrated electron occupy a cavity?". Science (New York, N.Y.). 331: 1387; author reply 1. PMID 21415336 DOI: 10.1126/Science.1198191  1
2011 Jacobson LD, Herbert JM. An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion. The Journal of Chemical Physics. 134: 094118. PMID 21384961 DOI: 10.1063/1.3560026  1
2011 Herbert JM, Jacobson LD. Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron International Reviews in Physical Chemistry. 30: 1-48. DOI: 10.1080/0144235X.2010.535342  1
2011 Lange AW, Herbert JM. Response to Comment on A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach' [J. Chem. Phys. 134, 117101 (2011)] Journal of Chemical Physics. 134. DOI: 10.1063/1.3567490  1
2011 Jacobson LD, Herbert JM. A simple algorithm for determining orthogonal, self-consistent excited-state wave functions for a state-specific Hamiltonian: Application to the optical spectrum of the aqueous electron Journal of Chemical Theory and Computation. 7: 2085-2093. DOI: 10.1021/ct200265t  1
2011 Richard RM, Herbert JM. Time-dependent density-functional description of the 1L a state in polycyclic aromatic hydrocarbons: Charge-transfer character in disguise? Journal of Chemical Theory and Computation. 7: 1296-1306. DOI: 10.1021/ct100607w  1
2011 Lange AW, Herbert JM. Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models Chemical Physics Letters. 509: 77-87. DOI: 10.1016/J.Cplett.2011.04.092  1
2010 Lange AW, Herbert JM. A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach. The Journal of Chemical Physics. 133: 244111. PMID 21197980 DOI: 10.1063/1.3511297  1
2010 Ghosh D, Kosenkov D, Vanovschi V, Williams CF, Herbert JM, Gordon MS, Schmidt MW, Slipchenko LV, Krylov AI. Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers. The Journal of Physical Chemistry. A. 114: 12739-54. PMID 21067134 DOI: 10.1021/Jp107557P  1
2010 Jacobson LD, Herbert JM. A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum. The Journal of Chemical Physics. 133: 154506. PMID 20969402 DOI: 10.1063/1.3490479  1
2010 Jacobson LD, Herbert JM. Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron. Journal of the American Chemical Society. 132: 10000-2. PMID 20608656 DOI: 10.1021/Ja1042484  1
2010 Lange AW, Herbert JM. Polarizable continuum reaction-field solvation models affording smooth potential energy surfaces Journal of Physical Chemistry Letters. 1: 556-561. DOI: 10.1021/Jz900282C  1
2009 Jacobson LD, Williams CF, Herbert JM. The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations. The Journal of Chemical Physics. 130: 124115. PMID 19334816 DOI: 10.1063/1.3089425  1
2009 Lange AW, Herbert JM. Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states. Journal of the American Chemical Society. 131: 3913-22. PMID 19292489 DOI: 10.1021/Ja808998Q  1
2009 Rohrdanz MA, Martins KM, Herbert JM. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states. The Journal of Chemical Physics. 130: 054112. PMID 19206963 DOI: 10.1063/1.3073302  1
2008 Hare PM, Middleton CT, Mertel KI, Herbert JM, Kohler B. Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine. Chemical Physics. 347: 383-392. PMID 19936322 DOI: 10.1016/J.Chemphys.2007.10.035  1
2008 Rohrdanz MA, Herbert JM. Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory. The Journal of Chemical Physics. 129: 034107. PMID 18647016 DOI: 10.1063/1.2954017  1
2008 Williams CF, Herbert JM. Influence of structure on electron correlation effects and electron-water dispersion interactions in anionic water clusters. The Journal of Physical Chemistry. A. 112: 6171-8. PMID 18563874 DOI: 10.1021/Jp802272R  1
2008 Lange AW, Rohrdanz MA, Herbert JM. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory. The Journal of Physical Chemistry. B. 112: 6304-8. PMID 18438995 DOI: 10.1021/Jp802058K  1
2008 Lange AW, Rohrdanz MA, Herbert JM. Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory (Journal of Physical Chemistry B (2008) 112B (6304-6308)) Journal of Physical Chemistry B. 112: 7345. DOI: 10.1021/jp803803j  1
2007 Lange A, Herbert JM. Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids. Journal of Chemical Theory and Computation. 3: 1680-90. PMID 26627614 DOI: 10.1021/Ct700125V  1
2007 Clarkson JR, Herbert JM, Zwier TS. Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation. The Journal of Chemical Physics. 126: 134306. PMID 17430031 DOI: 10.1063/1.2713109  1
2007 Herbert JM. Magnitude and significance of the higher-order reduced density matrix cumulants International Journal of Quantum Chemistry. 107: 703-711. DOI: 10.1002/Qua.21160  1
2007 Herbert JM, Harriman JE. Chapter 10: Cumulants, extensivity, and the connected formulation of the contracted Schrödinger equation Advances in Chemical Physics. 134: 261-292.  1
2006 Herbert JM, Head-Gordon M. Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-. Journal of the American Chemical Society. 128: 13932-9. PMID 17044721 DOI: 10.1021/Ja064949I  1
2006 Herbert JM, Head-Gordon M. First-principles, quantum-mechanical simulations of electron solvation by a water cluster. Proceedings of the National Academy of Sciences of the United States of America. 103: 14282-7. PMID 16973747 DOI: 10.1073/Pnas.0603679103  1
2006 Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, ... Herbert JM, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A  1
2006 Herbert JM, Head-Gordon M. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters. Physical Chemistry Chemical Physics : Pccp. 8: 68-78. PMID 16482246 DOI: 10.1039/B513098K  1
2005 Herbert JM, Head-Gordon M. Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-. The Journal of Physical Chemistry. A. 109: 5217-29. PMID 16833879 DOI: 10.1021/Jp051096S  1
2005 Herbert JM, Head-Gordon M. Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation. Physical Chemistry Chemical Physics : Pccp. 7: 3269-75. PMID 16240040 DOI: 10.1039/B509494A  1
2005 Boucher DS, Strasfeld DB, Loomis RA, Herbert JM, Ray SE, McCoy AB. Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gas-homonuclear dihalogen complex: He...Br2. The Journal of Chemical Physics. 123: 104312. PMID 16178602 DOI: 10.1063/1.2006675  1
2005 Iyengar SS, Schlegel HB, Scuseria GE, Millam JM, Frisch MJ. Comment on "Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories" [J. Chem. Phys. 121, 11542 (2004)]. The Journal of Chemical Physics. 123: 27101; author reply . PMID 16050773 DOI: 10.1063/1.1944720  1
2004 Herbert JM, Head-Gordon M. Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories. The Journal of Chemical Physics. 121: 11542-56. PMID 15634119 DOI: 10.1063/1.1814934  1
2004 Ellison GB, Herbert JM, McCoy AB, Stanton JF, Szalay PG. Unimolecular rearrangement of trans-FONO to FNO 2. A possible model system for atmospheric nitrate formation Journal of Physical Chemistry A. 108: 7639-7642. DOI: 10.1021/Jp047220+  1
2003 Herbert JM, Harriman JE. N-representability and variational stability in natural orbital functional theory Journal of Chemical Physics. 118: 10835-10846. DOI: 10.1063/1.1574787  1
2003 Herbert JM, Harriman JE. Self-interaction in natural orbital functional theory Chemical Physics Letters. 382: 142-149. DOI: 10.1016/J.Cplett.2003.10.057  1
2002 Herbert JM. Renormalized ladder-type expansions for many-particle propagators Physical Review a - Atomic, Molecular, and Optical Physics. 66: 052502/1-052502/12. DOI: 10.1103/Physreva.66.052502  1
2002 Herbert JM, Harriman JE. Contraction relations for grassmann products of reduced density matrices and implications for density matrix reconstruction Physical Review a. Atomic, Molecular, and Optical Physics. 65: 022511/1-022511/8. DOI: 10.1103/Physreva.65.022511  1
2002 Herbert JM, Harriman JE. Extensivity and the contracted Schrödinger equation Journal of Chemical Physics. 117: 7464-7471. DOI: 10.1063/1.1508369  1
2002 Herbert JM, Harriman JE. Comparison of two-electron densities reconstructed from one-electron density matrices International Journal of Quantum Chemistry. 90: 355-369. DOI: 10.1002/Qua.966  1
1999 Lee HS, Herbert JM, McCoy AB. Structure and spectroscopy of NenSH (Ã2∑+) complexes using adiabatic diffusion Monte Carlo (ADMC) Journal of Chemical Physics. 111: 9203-9212. DOI: 10.1063/1.479834  1
1999 Lee HS, Herbert JM, McCoy AB. Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes Journal of Chemical Physics. 110: 5481-5484. DOI: 10.1063/1.478444  1
1998 Herbert JM, Ermler WC. Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules Computers and Chemistry. 22: 169-184. DOI: 10.1016/S0097-8485(97)00050-8  1
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