John M Herbert

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 66

Top Venues

The journal of physical chemistry letters

Journal of chemical theory and computation

The Journal of chemical physics

Nature communications

Ohio State University

University of Wisconsin (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Ohio State University Jun 01 2006

United States

Professor :: Chemistry and Biochemistry

University of California Jan 01 2004 - May 31 2006

United States

Postdoc :: Chemistry

Education History

University of Wisconsin Aug 01 1999 - May 01 2003

United States

PHD :: Chemistry

Kansas State University Aug 01 1994 - May 01 1999

United States

BSC :: Chemistry, Mathematics

Publications

John M Herbert
Visualizing and characterizing excited states from time-dependent density functional theory. Physical chemistry chemical physics : PCCP 26 (5) (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Author Correction: Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M Herbert, Jan-Michael Mewes
Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies. The journal of physical chemistry. A (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
John M Herbert
Visualizing and characterizing excited states from time-dependent density functional theory. Physical chemistry chemical physics : PCCP 26 (5) (2024)
John M Herbert
Visualizing and characterizing excited states from time-dependent density functional theory. Physical chemistry chemical physics : PCCP 26 (5) (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Emily Hruska, Quansong Zhu, Somnath Biswas, Matthew T Fortunato, Dustin R Broderick, Christine M Morales, John M Herbert, Claudia Turro, L Robert Baker
Water-Mediated Charge Transfer and Electron Localization in a Co 3 Fe 2 Cyanide-Bridged Trigonal Bipyramidal Complex. Journal of the American Chemical Society (2024)
Paige E Bowling, Saswata Dasgupta, John M Herbert
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites. Journal of chemical information and modeling (2024)
Caleb J C Jordan, Marc P Coons, John M Herbert, Jan R R Verlet
Author Correction: Spectroscopy and dynamics of the hydrated electron at the water/air interface. Nature communications 15 (1) (2024)
Thomas Froitzheim, Lukas Kunze, Stefan Grimme, John M Herbert, Jan-Michael Mewes
Benchmarking Charge-Transfer Excited States in TADF Emitters: ΔDFT Outperforms TD-DFT for Emission Energies. The journal of physical chemistry. A 128 (30) (2024)
John M Herbert
Visualizing and characterizing excited states from time-dependent density functional theory. Physical chemistry chemical physics : PCCP (2024)
Paige E Bowling, Saswata Dasgupta, John M Herbert
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites. Journal of chemical information and modeling 64 (9) (2024)
Emily Hruska, Quansong Zhu, Somnath Biswas, Matthew T Fortunato, Dustin R Broderick, Christine M Morales, John M Herbert, Claudia Turro, L Robert Baker
Water-Mediated Charge Transfer and Electron Localization in a Co 3 Fe 2 Cyanide-Bridged Trigonal Bipyramidal Complex. Journal of the American Chemical Society 146 (12) (2024)
John M Herbert
Visualizing and characterizing excited states from time-dependent density functional theory. Physical chemistry chemical physics : PCCP (2024)
Montgomery Gray, Paige E Bowling, John M Herbert
Comment on "Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided". The journal of physical chemistry. A (2024)
Kevin Carter-Fenk, Britta A Johnson, John M Herbert, Gregory K Schenter, Christopher J Mundy
Correction to "Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide". The journal of physical chemistry letters 14 (18) (2023)
Paige E Bowling, Dustin R Broderick, John M Herbert
Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions. The journal of physical chemistry letters (2023)
John M Herbert, Ying Zhu, Bushra Alam, Avik Kumar Ojha
Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response. Journal of chemical theory and computation (2023)
Kevin Carter-Fenk, Britta A Johnson, John M Herbert, Gregory K Schenter, Christopher J Mundy
Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide. The journal of physical chemistry letters (2023)
Ali Abou Taka, John M Herbert, Laura M McCaslin
Ground-State Orbital Analysis Predicts S 1 Charge Transfer in Donor-Acceptor Materials. The journal of physical chemistry letters (2023)
Subrata Jana, John M Herbert
Slater transition methods for core-level electron binding energies. The Journal of chemical physics 158 (9) (2023)
Kevin Carter-Fenk, Britta A Johnson, John M Herbert, Gregory K Schenter, Christopher J Mundy
Correction to "Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide". The journal of physical chemistry letters (2023)
Subrata Jana, John M Herbert
Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory. Journal of chemical theory and computation (2023)
Subrata Jana, John M Herbert
Correction to "Fractional-Electron and Transition-Potential Methods for Core-to-Valence Excitation Energies Using Density Functional Theory". Journal of chemical theory and computation (2023)
Kevin Carter-Fenk, Britta A Johnson, John M Herbert, Gregory K Schenter, Christopher J Mundy
Birth of the Hydrated Electron via Charge-Transfer-to-Solvent Excitation of Aqueous Iodide. The journal of physical chemistry letters 14 (4) (2023)
Montgomery Gray, Paige E Bowling, John M Herbert
Systematic Evaluation of Counterpoise Correction in Density Functional Theory. Journal of chemical theory and computation 18 (11) (2022)
Montgomery Gray, John M Herbert
Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost. Journal of chemical theory and computation 18 (4) (2022)
Bhaskar Rana, Marc P Coons, John M Herbert
Detection and Correction of Delocalization Errors for Electron and Hole Polarons Using Density-Corrected DFT. The journal of physical chemistry letters (2022)
John M Herbert, Martin Head-Gordon, Hrant P Hratchian, Teresa Head-Gordon, Rommie Elizabeth Amaro, Alán Aspuru-Guzik, Roald Hoffmann, Carol A Parish, Christina M Payne, Troy Van Voorhis
Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence. The journal of physical chemistry letters 13 (30) (2022)
Ayesha Ashraf, John M Herbert, Shabbir Muhammad, Bilal Ahmad Farooqi, Umar Farooq, Muhammad Salman, Khurshid Ayub
Theoretical Approach to Evaluate the Gas-Sensing Performance of Graphene Nanoribbon/Oligothiophene Composites. ACS omega 7 (2) (2022)
Xing Zhang, John M Herbert
Nonadiabatic dynamics with spin-flip vs linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2. The Journal of chemical physics 155 (12) (2021)
Kimberly A Carter-Fenk, Kevin Carter-Fenk, Michelle E Fiamingo, Heather C Allen, John M Herbert
Vibrational exciton delocalization precludes the use of infrared intensities as proxies for surfactant accumulation on aqueous surfaces. Chemical science 12 (24) (2021)
John M Herbert, Suranjan K Paul
Interaction Energy Analysis of Monovalent Inorganic Anions in Bulk Water Versus Air/Water Interface. Molecules (Basel, Switzerland) 26 (21) (2021)
John M Herbert, Kevin Carter-Fenk
Electrostatics, Charge Transfer, and the Nature of the Halide-Water Hydrogen Bond. The journal of physical chemistry. A 125 (5) (2021)
John M Herbert
Neat, Simple, and Wrong: Debunking Electrostatic Fallacies Regarding Noncovalent Interactions. The journal of physical chemistry. A 125 (33) (2021)
Bhaskar Rana, John M Herbert
Hidden Hemibonding in the Aqueous Hydroxyl Radical. The journal of physical chemistry letters 12 (33) (2021)
Kevin Carter-Fenk, Christopher J Mundy, John M Herbert
Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding. Journal of chemical theory and computation 17 (7) (2021)
Suranjan K Paul, John M Herbert
Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface. Journal of the American Chemical Society 143 (27) (2021)
Kevin Carter-Fenk, Ka Un Lao, John M Herbert
Predicting and Understanding Non-Covalent Interactions Using Novel Forms of Symmetry-Adapted Perturbation Theory. Accounts of chemical research 54 (19) (2021)
Saswata Dasgupta, John M Herbert
Using Atomic Confining Potentials for Geometry Optimization and Vibrational Frequency Calculations in Quantum-Chemical Models of Enzyme Active Sites. The journal of physical chemistry. B 124 (7) (2020)
Kevin Carter-Fenk, John M Herbert
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions. Journal of chemical theory and computation 16 (8) (2020)
Saswata Dasgupta, John M Herbert
Ab Initio Approach to Femtosecond Stimulated Raman Spectroscopy: Investigating Vibrational Modes Probed in Excited-State Relaxation of Quaterthiophenes. The journal of physical chemistry. A 124 (31) (2020)
Kevin Carter-Fenk, John M Herbert
Electrostatics does not dictate the slip-stacked arrangement of aromatic π-π interactions. Chemical science 11 (26) (2020)
Huseyin Aksu, Suranjan K Paul, John M Herbert, Barry D Dunietz
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 (32) (2020)
Kevin Carter-Fenk, Ka Un Lao, Kuan-Yu Liu, John M Herbert
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion. The journal of physical chemistry letters 10 (11) (2019)
John M Herbert
Structure of the aqueous electron. Physical chemistry chemical physics : PCCP 21 (37) (2019)
Jie Liu, Bhaskar Rana, Kuan-Yu Liu, John M Herbert
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 10 (14) (2019)
Christopher J Stein, John M Herbert, Martin Head-Gordon
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients. The Journal of chemical physics 151 (22) (2019)
John M Herbert
Fantasy versus reality in fragment-based quantum chemistry. The Journal of chemical physics 151 (17) (2019)
Kuan-Yu Liu, John M Herbert
Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry. Journal of chemical theory and computation 16 (1) (2019)
Saswata Dasgupta, Bhaskar Rana, John M Herbert
Ab Initio Investigation of the Resonance Raman Spectrum of the Hydrated Electron. The journal of physical chemistry. B 123 (38) (2019)
Marc P Coons, John M Herbert
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 (22) (2018)
Kuan-Yu Liu, John M Herbert
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 (16) (2018)
Adrian F Morrison, Evgeny Epifanovsky, John M Herbert
Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states. Journal of computational chemistry 39 (26) (2018)
Ka Un Lao, John M Herbert
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT). Journal of chemical theory and computation 14 (10) (2018)
Ying Zhu, John M Herbert
Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation. The Journal of chemical physics 148 (4) (2018)
Adrian F Morrison, John M Herbert
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 (22) (2018)
Ka Un Lao, John M Herbert
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes. Journal of chemical theory and computation 14 (6) (2018)
Adrian F Morrison, John M Herbert
Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene. The journal of physical chemistry letters 8 (7) (2017)
Saswata Dasgupta, John M Herbert
Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3. Journal of computational chemistry 38 (12) (2017)
Kuan-Yu Liu, Jie Liu, John M Herbert
Accuracy of finite-difference harmonic frequencies in density functional theory. Journal of computational chemistry 38 (19) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

John M Herbert