J. Herbert

发表

The Applications of Ferroelectric Polymers

J. Herbert, A. Glass, T. T. Wand, 1988 .

Advances in methods and algorithms in a modern quantum chemistry program package.

Shawn T. Brown, Andrew C. Simmonett, R. D. Adamson, 2006, Physical chemistry chemical physics : PCCP.

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Michael W. Schmidt, Debashree Ghosh, John M Herbert, 2010, The journal of physical chemistry. A.

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.

Jie Liu, J. Herbert, Kuan-Yu Liu, 2019, The journal of physical chemistry letters.

Understanding the many-body expansion for large systems. II. Accuracy considerations.

Ryan M. Richard, John M. Herbert, Ka Un Lao, 2016, The Journal of chemical physics.

Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.

J. Herbert, Xing Zhang, 2015, The Journal of chemical physics.

Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods.

J. Herbert, K. Lao, 2015, The journal of physical chemistry. A.

A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT).

J. Herbert, K. Lao, 2018, Journal of chemical theory and computation.

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation.

John M Herbert, Martin Head-Gordon, M. Head‐Gordon, 2005, Physical chemistry chemical physics : PCCP.

A simple polarizable continuum solvation model for electrolyte solutions.

John M Herbert, J. Herbert, A. Lange, 2011, The Journal of chemical physics.

Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion.

J. Herbert, Kuan-Yu Liu, K. Lao, 2019, The journal of physical chemistry letters.

Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. II. Corrections for Salt Effects.

J. Herbert, A. Lange, 2012, Journal of chemical theory and computation.

Approaching the complete-basis limit with a truncated many-body expansion.

J. Herbert, K. Lao, R. M. Richard, 2013, The Journal of chemical physics.

Appraisal of dispersion damping functions for the effective fragment potential method

J. Herbert, Kevin Carter-Fenk, 2022, Molecular Physics.

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost.

J. Herbert, M. Gray, 2022, Journal of chemical theory and computation.

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

J. Herbert, M. Gray, 2021 .

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost.

J. Herbert, M. Gray, John M Herbert, 2021, Journal of chemical theory and computation.

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory.

J. Herbert, Kuan-Yu Liu, Kevin Carter-Fenk, 2019, The Journal of chemical physics.

Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes.

J. Herbert, K. Lao, 2018, Journal of chemical theory and computation.

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals.

J. Herbert, K. Lao, 2014, The Journal of chemical physics.

Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters

J. Herbert, Leif D Jacobson, K. Lao, 2013 .

Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution.

Jie Liu, J. Herbert, 2016, Journal of chemical theory and computation.

An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers.

Jie Liu, J. Herbert, 2015, The Journal of chemical physics.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites

J. Herbert, K. Ayub, B. Farooqi, 2022 .

Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites

J. Herbert, K. Ayub, B. Farooqi, 2022, ACS omega.

Ab Initio Approach to Femtosecond Stimulated Raman Spectroscopy: Investigating Vibrational Modes Probed in Excited-State Relaxation of Quaterthiophenes.

J. Herbert, Saswata Dasgupta, 2020, The journal of physical chemistry. A.

Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites.

J. Herbert, Saswata Dasgupta, 2020, The journal of physical chemistry. B.

Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical.

J. Herbert, Bhaskar Rana, 2020, Physical chemistry chemical physics : PCCP.

Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron.

J. Herbert, Bhaskar Rana, Saswata Dasgupta, 2019, The journal of physical chemistry. B.

Intrinsically smooth discretisation of Connolly's solvent-excluded molecular surface

J. Herbert, A. Lange, Benjamin J. Albrecht, 2020, Molecular Physics.

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.

Zachary C. Holden, J. Herbert, Bhaskar Rana, 2019, The Journal of chemical physics.

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.

Marc P. Coons, J. Herbert, Marc P Coons, 2018, The Journal of chemical physics.

Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs.

J. Herbert, Kuan-Yu Liu, 2017, The Journal of chemical physics.

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.

Adrian F. Morrison, J. Herbert, 2017, The Journal of chemical physics.

Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1.

J. Herbert, Zhi-Qiang You, 2016, Journal of chemical theory and computation.

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions.

J. Herbert, K. Lao, 2016, Journal of chemical theory and computation.

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, J. Herbert, 2015, The journal of physical chemistry letters.

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.

J. Herbert, A. Dreuw, Zhi-Qiang You, 2015, The Journal of chemical physics.

Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.

John M Herbert, J. Herbert, M. A. Rohrdanz, 2008, The journal of physical chemistry. B.

Polarization-bound quasi-continuum states are responsible for the "blue tail" in the optical absorption spectrum of the aqueous electron.

J. Herbert, Leif D Jacobson, 2010, Journal of the American Chemical Society.

The evolution of high permittivity multilayer capacitors

J. Herbert, 1988 .

Preparation of di-tert-butyl [U-15N]-azodicarboxylate and [U-15N]-(S)-piperazic acid

J. Herbert, 1998 .

Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches.

John M Herbert, Ryan M Richard, J. Herbert, 2013, Journal of chemical theory and computation.

Breakdown of the single-exchange approximation in third-order symmetry-adapted perturbation theory.

J. Herbert, K. Lao, 2012, The journal of physical chemistry. A.

The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species.

Marc P. Coons, J. Herbert, Zhi-Qiang You, 2016, Journal of the American Chemical Society.

Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations.

Marc P. Coons, F. Uhlig, J. Herbert, 2014, The journal of physical chemistry. A.

Comment on “Does the Hydrated Electron Occupy a Cavity?”

J. Herbert, Leif D Jacobson, 2011, Science.

Polarizable Continuum Models for (Bio)Molecular Electrostatics: Basic Theory and Recent Developments for Macromolecules and Simulations

J. Herbert, A. Lange, 2016 .

Infrared photodissociation of a water molecule from a flexible molecule-H2O complex: rates and conformational product yields following XH stretch excitation.

Timothy S Zwier, John M Herbert, J. Herbert, 2007, The Journal of chemical physics.

Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond.

J. Herbert, Kevin Carter-Fenk, 2020, The journal of physical chemistry. A.

Excited-state deactivation pathways in uracil versus hydrated uracil: solvatochromatic shift in the (1)nπ* state is the key.

J. Herbert, Xing Zhang, 2014, The journal of physical chemistry. B.

The scope and limitations of deuteration mediated by Crabtree's catalyst

Jennifer S. Gibson, J. Herbert, G. Ellames, 2001 .

Roadmap on electronic structure codes in the exascale era

J. Chelikowsky, D. Bowler, T. Miyazaki, 2022, Modelling and Simulation in Materials Science and Engineering.

Erratum: “An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method” [J. Chem. Phys. 139, 034107 (2013)]

J. Herbert, K. Lao, 2014 .

Appraisal of dispersion damping functions for the effective fragment potential method

J. Herbert, Kevin Carter-Fenk, John M Herbert, 2022, Molecular Physics.

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory.

J. Herbert, M. Gray, 2021, The Journal of chemical physics.

Towards aflatoxins: a formal synthesis of aflatoxin B2

J. Herbert, J. Raftery, J. Painter, 2008 .

A formal synthesis of aflatoxin B2 : a Dötz benzannulation approach

J. Herbert, J. Raftery, P. Quayle, 2006 .

Systematic Evaluation of Counterpoise Correction in Density Functional Theory.

J. Herbert, M. Gray, Paige E Bowling, 2022, Journal of chemical theory and computation.

Correcting π-delocalisation errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

J. Herbert, G. Beran, Bhaskar Rana, 2022, Molecular Physics.

Carbon-11 labeled radioligands for imaging brain cannabinoid receptors.

J. Herbert, R. Dannals, H. Ravert, 2002, Nuclear medicine and biology.

Synthesis of [thiazolium‐2,2′‐14C2]‐SAR97276A from [14C]‐thiourea

J. Herbert, D. M. Whitehead, F. L. Strat, 2010 .

Recent developments in ferroelectrics for infrared detectors

J. Herbert, R. Whatmore, F. Ainger, 1980 .

The preparation of [pentane-5,5,5-3H3]-abnormal-cannabidiol

S. Carr, J. Herbert, S. Byard, 2011 .

Synthetic approaches to regiospecifically mono‐ and dilabelled arenes

J. Herbert, Thomas J. Gregson, E. Row, 2011 .

Stabilization and rovibronic spectra of the T-shaped and linear ground-state conformers of a weakly bound rare-gas-homonuclear dihalogen complex: He...Br2.

J. Herbert, A. McCoy, D. Strasfeld, 2005, The Journal of chemical physics.

Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical.

J. Herbert, Bhaskar Rana, 2020, Physical chemistry chemical physics : PCCP.

The synthesis and absolute configuration of the novel ichthyotoxic diacyiglycerols, umbraculumin A and umbraculumin C

J. Herbert, E. F. D. Medeiros, R. Taylor, 1991 .

Stereoselective synthesis of 2Z, 4E-dienals by addition of organometallic reagents to pyrylium perchlorate

J. Herbert, M. Furber, R. Taylor, 1989 .

Bicyclic 6-6 Systems: Other Four Heteroatoms 2:2

J. Herbert, 2008 .

Preparation and NMR spectroscopic studies of the glucuronides of Irbesartan

J. Herbert, S. Byard, 1999 .

13th Workshop of the Central European Division e.V. of the International Isotope Society

M. Scheunemann, J. Steinbach, J. Herbert, 2006 .

Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.

M. Head‐Gordon, J. Herbert, 2006, Physical chemistry chemical physics : PCCP.

Calculation of electron detachment energies for water cluster anions: an appraisal of electronic structure methods, with application to (H2O)20- AND (H2O)24-.

M. Head‐Gordon, J. Herbert, 2005, The journal of physical chemistry. A.

Potential antitumor agents. 53. Synthesis, DNA binding properties, and biological activity of perimidines designed as "minimal" DNA-intercalating agents.

W. Denny, J. Herbert, P. D. Woodgate, 1987, Journal of medicinal chemistry.

Cleavage of MEM ethers by tetrahalozincate reagents

J. Herbert, J. Knight, Brian Sexton, 1996 .

14th International Isotope Society (UK group) symposium

John R. Jones, C. A. Austin, J. Passchier, 2005 .

19th international isotope society (UK group) symposium: synthesis & applications of labelled compounds 2010

S. Kitson, J. Herbert, S. Husbands, 2005 .

Potential Antitumor Agents. Part 53. Synthesis, DNA Binding Properties, and Biological Activity of Perimidines Designed as “Minimal” DNA-Intercalating Agents.

W. Denny, J. Herbert, P. D. Woodgate, 1988 .

13C and 1H NMR studies of structure and tautomerism in some perimidines

W. Denny, J. Herbert, P. D. Woodgate, 1988 .

The Preparation of Pyrido[4,3,2-de]quinazoline and Pyrido[3,4,5-de]quinazoline

W. Denny, J. Herbert, P. D. Woodgate, 1987 .

Toward aflatoxin B2: an unexpected additive effect in a Dötz benzannulation reaction

J. Herbert, P. Quayle, S. Eastham, 2006 .

PREPARATION OF INDOLE-2-CARBOXAMIDES BY PALLADIUM-CATALYSED CARBONYLATION

J. Herbert, A. Mcneill, 1998 .

Abstracts of the 12th IIS (UK Group) Symposium

Jennifer S. Gibson, V. Pike, J. Herbert, 2003 .

TRANSITION METAL PROMOTED ACETYLENE ISOMERISATION REACTIONS IN ORGANIC SYNTHESIS : A SYNTHESIS OF (+)-(4S,5S) : MURICATACIN

J. Herbert, P. Quayle, S. Rahman, 1995 .

Transition metal promoted acetylene isomerisation reactions in organic synthesis

J. Herbert, P. Quayle, S. Rahman, 1994 .

The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients.

M. Head‐Gordon, J. Herbert, C. Stein, 2019, The Journal of chemical physics.

Negishi-type coupling of bromoarenes with dimethylzinc

J. Herbert, 2004 .

Catalyst stability as a factor in iridium‐mediated ortho‐deuteration

J. Herbert, 2007 .

GENERATION AND REACTIVITY OF 1,2-DILITHIOINDOLE

J. Herbert, M. Maggiani, 2001 .

How Well Does a Solvated Octa-acid Capsule Shield the Embedded Chromophore? A Computational Analysis Based on an Anisotropic Dielectric Continuum Model.

J. Herbert, B. Dunietz, Suranjan K Paul, 2020, The journal of physical chemistry. B.

What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective

J. Herbert, B. Dunietz, C. Burda, 2017 .

Structure of the aqueous electron.

J. Herbert, 2019, Physical chemistry chemical physics : PCCP.

The Quantum Chemistry of Loosely-Bound Electrons

J. Herbert, 2015 .

The Hydrated Electron.

Marc P. Coons, J. Herbert, 2017, Annual review of physical chemistry.

Theoretical characterization of four distinct isomer types in hydrated-electron clusters, and proposed assignments for photoelectron spectra of water cluster anions.

J. Herbert, Leif D Jacobson, 2011, Journal of the American Chemical Society.

Ab Initio Investigation of Electron Detachment in Dicarboxylate Dianions

J. V. Ortiz, J. Herbert, 2000 .

Silver clusters tune up electronic properties of graphene nanoflakes: A comprehensive theoretical study

J. Herbert, J. Iqbal, K. Ayub, 2020 .

Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface

J. Herbert, Suranjan K Paul, 2021, Molecules.

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

H. Allen, J. Herbert, Kevin Carter-Fenk, 2020 .

Fantasy versus reality in fragment-based quantum chemistry.

John M Herbert, J. Herbert, 2019, The Journal of chemical physics.

Ferroelectric Crystals and Ceramicsf

J. Herbert, 1958 .

Electroceramics: Materials, Properties, Applications

A. J. Moulson, J. Herbert, A. Moulson, 1990 .

Time-Dependent Density-Functional Description of the (1)La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

Ryan M. Richard, John M. Herbert, J. Herbert, 2011, Journal of chemical theory and computation.

DENSE SILICON NITRIDE

J. Herbert, G. G. Deeley, N. Moore, 1961 .

Ceramic Dielectrics and Capacitors

J. Herbert, J. M. Herbert, 1985 .

Density Functional Theory for Electronic Excited States

J. Herbert, 2022, 2204.10135.

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Daniel S. Levine, Run R. Li, K. B. Whaley, 2021, The Journal of chemical physics.

Thin ceramic dielectrics combined with nickel electrodes

J. Herbert, 1965 .

Experimental benchmark data and systematic evaluation of two a posteriori, polarizable-continuum corrections for vertical excitation energies in solution.

J. Herbert, A. Dreuw, M. Wormit, 2015, The journal of physical chemistry. A.

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.

John M Herbert, J. Herbert, M. A. Rohrdanz, 2009, The Journal of chemical physics.

Ligand effects upon deuterium exchange in arenes mediated by [Ir(PR3)2(cod)]+.BF4−

Jennifer S. Gibson, J. Herbert, W. Kerr, 2004 .

Deuterium exchange mediated by an iridium–phosphine complex formed in situ

Jennifer S. Gibson, J. Herbert, W. Kerr, 2001 .

A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory.

John M Herbert, Ryan M Richard, J. Herbert, 2012, The Journal of chemical physics.

Aryl fluoroalkanesulfonate chemistry. A new approach to labelled arene elaboration

J. Herbert, D. M. Whitehead, F. L. Strat, 2007 .

ortho‐Metalation/chlorination of benzoic acid derivatives: preparation of [benzene‐U‐13C]‐rac‐clopidogrel ([benzene‐U‐13C]‐rac‐SR25990C)

J. Herbert, I. Simpson, A. Burgos, 2000 .

Synthesis of the enantiomers of [3‐3H]‐2‐[[4‐[(7‐chloro‐4‐quinolinyl)‐amino]pentyl]ethylamino]ethanol, [3‐3H]‐hydroxychloroquine

J. Herbert, G. Ellames, K. J. Wedge, 1995 .

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach.

John M Herbert, Xing Zhang, J. Herbert, 2015, The Journal of chemical physics.

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.

J. Herbert, Xing Zhang, 2014, The Journal of chemical physics.

Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron

J. Herbert, Leif D Jacobson, 2011 .

Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules

John M. Herbert, Walter C. Ermler, W. C. Ermler, 1998, Comput. Chem..

A method for the preparation of [13C6]‐labelled 2‐substituted naphthalenes

J. Herbert, G. Ellames, 2010 .

First-principles, quantum-mechanical simulations of electron solvation by a water cluster

M. Head‐Gordon, J. Herbert, 2006, Proceedings of the National Academy of Sciences.

Hidden Hemibonding in the Aqueous Hydroxyl Radical.

J. Herbert, Bhaskar Rana, 2021, The journal of physical chemistry letters.

Charge penetration and the origin of large O-H vibrational red-shifts in hydrated-electron clusters, (H2O)n-.

M. Head‐Gordon, J. Herbert, 2006, Journal of the American Chemical Society.

The static-exchange electron-water pseudopotential, in conjunction with a polarizable water model: a new Hamiltonian for hydrated-electron simulations.

J. Herbert, Leif D Jacobson, C. F. Williams, 2009, The Journal of chemical physics.

Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide.

J. Herbert, G. Schenter, C. Mundy, 2023, The journal of physical chemistry letters.

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.

John M Herbert, J. Herbert, A. Lange, 2009, Journal of the American Chemical Society.

Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion

J. Herbert, K. Lao, 2012 .

State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions.

J. Herbert, Kevin Carter-Fenk, 2020, Journal of chemical theory and computation.

An efficient, fragment-based electronic structure method for molecular systems: self-consistent polarization with perturbative two-body exchange and dispersion.

J. Herbert, Leif D Jacobson, 2011, The Journal of chemical physics.

Origins of Offset-Stacking in Porous Frameworks

J. Herbert, M. Gray, 2023, The Journal of Physical Chemistry C.

Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory.

J. Herbert, K. Lao, Kevin Carter-Fenk, 2021, Accounts of chemical research.

Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions.

J. Herbert, 2021, The journal of physical chemistry. A.

Dielectric continuum methods for quantum chemistry

J. Herbert, 2021, WIREs Computational Molecular Science.

A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/Gaussian approach.

John M Herbert, J. Herbert, A. Lange, 2010, Journal of Chemical Physics.

Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces

John M. Herbert, J. Herbert, A. Lange, 2010 .

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.

John M Herbert, J. Herbert, Leif D Jacobson, 2010, The Journal of chemical physics.

Genetic Variation and Systematics of the New Zealand Dotterel

J. Herbert, C. Daugherty, Herbert, 2009 .

Structure of the aqueous electron: assessment of one-electron pseudopotential models in comparison to experimental data and time-dependent density functional theory.

J. Herbert, Leif D Jacobson, 2011, The journal of physical chemistry. A.

Charge Separation and Charge Transfer in the Low-Lying Excited States of Pentacene

Adrian F. Morrison, J. Herbert, B. Alam, 2020 .

Comparison of two‐electron densities reconstructed from one‐electron density matrices

J. Herbert, J. E. Harriman, 2002 .

Self-interaction in natural orbital functional theory

J. Herbert, J. E. Harriman, 2003 .

N-representability and variational stability in natural orbital functional theory

J. Herbert, J. E. Harriman, 2003 .

Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2.

J. Herbert, Xing Zhang, 2021, The Journal of chemical physics.

Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems.

Adrian F. Morrison, Jie Liu, J. Herbert, 2016, Accounts of chemical research.

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion.

J. Herbert, K. Lao, R. M. Richard, 2013, The journal of physical chemistry letters.

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method.

John M Herbert, Ka Un Lao, J. Herbert, 2013, The Journal of chemical physics.

Magnitude and significance of the higher-order reduced density matrix cumulants

John M. Herbert, J. Herbert, 2007 .

Double‐buffered, heterogeneous CPU + GPU integral digestion algorithm for single‐excitation calculations involving a large number of excited states

Evgeny Epifanovsky, John M. Herbert, Adrian F. Morrison, 2018, J. Comput. Chem..

On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution.

J. Herbert, A. Dreuw, J. Mewes, 2017, Physical chemistry chemical physics : PCCP.

Accurate description of intermolecular interactions involving ions using symmetry-adapted perturbation theory.

John M Herbert, Ka Un Lao, Georg Jansen, 2015, Journal of chemical theory and computation.

Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study

U. Farooq, J. Herbert, K. Ayub, 2019 .

Density Functional Theory for Electronic Excited States

J. Herbert, 2022, 2204.10135.

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding.

J. Herbert, C. Mundy, Kevin Carter-Fenk, 2021, Journal of chemical theory and computation.

Time-resolved infrared spectroscopy of the lowest triplet state of thymine and thymidine.

J. Herbert, B. Kohler, Patrick M. Hare, 2008, Chemical physics.

Deuterium exchange promoted by iridium complexes formed in situ

J. Herbert, 2010 .

Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory.

John M Herbert, J. Herbert, M. A. Rohrdanz, 2008, The Journal of chemical physics.

High harmonic spectra computed using time-dependent Kohn-Sham theory with Gaussian orbitals and a complex absorbing potential.

J. Herbert, Ying Zhu, 2021, The Journal of chemical physics.

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation.

Ying Zhu, John M Herbert, J. Herbert, 2018, The Journal of chemical physics.

Standard grids for high‐precision integration of modern density functionals: SG‐2 and SG‐3

John M. Herbert, Saswata Dasgupta, J. Herbert, 2017, J. Comput. Chem..

A Structural Model for a Self-Assembled Nanotube Provides Insight into Its Exciton Dynamics

John M. Herbert, Charles D. Schwieters, Hui Shao, 2015, The journal of physical chemistry. C, Nanomaterials and interfaces.

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.

J. Herbert, Leif D Jacobson, 2011, Journal of chemical theory and computation.

Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids.

John M Herbert, Adrian Lange, J. Herbert, 2007, Journal of chemical theory and computation.

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.

M. Head‐Gordon, J. Herbert, 2004, The Journal of chemical physics.

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method.

Andrew C Simmonett, Bernard R Brooks, Ye Mei, 2016, Journal of chemical theory and computation.

Ferroelectric transducers and sensors

J. Herbert, J. M. Herbert, 1982 .

Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene.

John M Herbert, Adrian F. Morrison, J. Herbert, 2017, The journal of physical chemistry letters.

The Reaction of 1-Methylperimidine With Lithium Diisopropylamide: Evidence for a Radical Anion Intermediate

W. Denny, J. Herbert, P. D. Woodgate, 1988 .

A general formula for Rayleigh-Schroedinger perturbation energy utilizing a power series expansion of the quantum mechanical Hamiltonian

J. Herbert, 1997 .

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory.

J. Herbert, M. A. Rohrdanz, Leif D Jacobson, 2012, Physical chemistry chemical physics : PCCP.

Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfaces†

H. Allen, J. Herbert, Kevin Carter-Fenk, 2021, Chemical science.

Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT.

Marc P. Coons, J. Herbert, Bhaskar Rana, 2022, The journal of physical chemistry letters.

Structure and spectroscopy of NenSH (Ã 2Σ+) complexes using adiabatic diffusion Monte Carlo (ADMC)

J. Herbert, Hee-Seung Lee, A. McCoy, 1999 .

Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates.

John M Herbert, Adrian F. Morrison, Zhi-Qiang You, 2014, Journal of chemical theory and computation.

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)].

Marc P. Coons, J. Herbert, Suranjan K Paul, 2019, Journal of Chemical Physics.

Supporting Information for “Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion–Water Hydrogen Bonding at the Air/Water Interface”

J. Herbert, Suranjan K Paul, 2021 .

Elementary Solid State Science

J. Herbert, A. Moulson, 2003 .

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)]

J. Herbert, A. Lange, 2011 .

Extensivity and the contracted Schrödinger equation

J. Herbert, J. E. Harriman, 2002 .

Contraction relations for Grassmann products of reduced density matrices and implications for density matrix reconstruction

J. Herbert, J. E. Harriman, 2002 .

Fabrication and characterization of high permittivity ceramics in the Ba(Ti1−x−ySnxZry)O3 system

J. Herbert, Y. Tu, S. J. Miline, 1994, Journal of Materials Science.

Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models

John M. Herbert, J. Herbert, A. Lange, 2011 .

Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry.

J. Herbert, Kuan-Yu Liu, 2019, Journal of chemical theory and computation.

Understanding the many-body expansion for large systems. I. Precision considerations.

John M Herbert, Ka Un Lao, Ryan M Richard, 2014, The Journal of chemical physics.

Supporting Information for: “Hidden Hemibonding in the Aqueous Hydroxyl Radical”

J. Herbert, Bhaskar Rana, 2021 .

An improved bidentate complex of iridium as a catalyst for hydrogen isotope exchange

J. Herbert, A. Mcneill, A. Kohler, 2005 .

Conditions for deuterium exchange mediated by iridium complexes formed in situ

Jennifer S. Gibson, J. Herbert, W. Kerr, 2003 .

Reinterpreting π-stacking.

J. Herbert, Kevin Carter-Fenk, 2020, Physical chemistry chemical physics : PCCP.

Electrostatics does not dictate the slip-stacked arrangement of aromatic π–π interactions†

J. Herbert, Kevin Carter-Fenk, 2020, Chemical science.

Aiming for benchmark accuracy with the many-body expansion.

John M Herbert, Ka Un Lao, Ryan M Richard, 2014, Accounts of chemical research.

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets.

J. Herbert, R. M. Richard, Z. C. Holden, 2013, The Journal of chemical physics.

The ageing of a BaTiO3 dielectric containing both ferroelectric and paraelectric components

J. Herbert, 1991 .

Preparation of [13C6]-ϵ-caprolactam and [13C6]-hexamethyleneimine

J. Herbert, G. Ellames, 2001 .

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions.

J. Herbert, Paige E Bowling, Dustin R Broderick, 2023, The journal of physical chemistry letters.

Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb Operator.

J. Herbert, A. Lange, 2012, Journal of chemical theory and computation.

Practical syntheses of [13C]- and [14C]-labelled glucosphingolipids

J. Herbert, G. Duffin, G. Ellames, 2000 .

Adiabatic diffusion Monte Carlo approaches for studies of ground and excited state properties of van der Waals complexes

J. Herbert, Hee-Seung Lee, A. McCoy, 1999 .

The synthesis and absolute configuration of the novel ichthyotoxic diacylglycerol, umbraculumin a

J. Herbert, E. F. D. Medeiros, Richard J.K. Taylorw, 1990 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

One-Pot Reduction of Carboxylic Acids via O-Acylisoureas

J. Herbert, A. Hewson, J. E. Peace, 1998 .

High harmonic spectra computed using time-dependent Kohn-Sham theory with Gaussian orbitals and a complex absorbing potential.

J. Herbert, Ying Zhu, 2022, The Journal of chemical physics.

Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1.

J. Herbert, Zhi-Qiang You, 2016, Journal of chemical theory and computation.

Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: the XSAPT family of methods.

J. Herbert, K. Lao, 2015, The journal of physical chemistry. A.

Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory.

J. Herbert, Kuan-Yu Liu, Kevin Carter-Fenk, 2019, The Journal of chemical physics.

Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.

J. Herbert, M. A. Rohrdanz, A. Lange, 2008, The journal of physical chemistry. B.

Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory.

J. Herbert, M. Gray, 2021, The Journal of chemical physics.

Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2.

J. Herbert, Xing Zhang, 2021, The Journal of chemical physics.

Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates.

Adrian F. Morrison, J. Herbert, Zhi-Qiang You, 2014, Journal of chemical theory and computation.

Noncovalent interactions in extended systems described by the effective fragment potential method: theory and application to nucleobase oligomers.

Michael W. Schmidt, M. Gordon, J. Herbert, 2010, The journal of physical chemistry. A.

Response to “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. 123, 027101 (2005)]

M. Head‐Gordon, J. Herbert, 2005 .

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.

John M Herbert, Jie Liu, J. Herbert, 2016, Journal of chemical theory and computation.

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.

J. Herbert, A. Lange, 2009, Journal of the American Chemical Society.

Influence of structure on electron correlation effects and electron-water dispersion interactions in anionic water clusters.

J. Herbert, C. F. Williams, 2008, Journal of Physical Chemistry A.

Supporting information for “ Polarization-bound quasi-continuum states are responsible for the ‘ blue tail ’ in the optical absorption spectrum of the aqueous electron ”

J. Herbert, Leif D Jacobson, 2010 .

The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species.

Marc P. Coons, J. Herbert, Zhi-Qiang You, 2016, Journal of the American Chemical Society.

Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory.

J. Herbert, S. Jana, 2023, Journal of chemical theory and computation.

Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models.

J. Herbert, A. Dreuw, Zhi-Qiang You, 2015, The Journal of chemical physics.

Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion.

J. Herbert, Kuan-Yu Liu, K. Lao, 2019, The journal of physical chemistry letters.