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Fantasy versus reality in fragment-based quantum chemistry

The Journal of chemical physics, 2019-11, Vol.151 (17), p.170901-170901

Herbert, John M.

2019

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Dielectric continuum methods for quantum chemistry

Wiley interdisciplinary reviews. Computational molecular science, 2021-07, Vol.11 (4), p.e1519-n/a

Herbert, John M.

2021

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Structure of the aqueous electron

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (37), p.2538-2565

Herbert, John M

2019

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The Hydrated Electron

Annual review of physical chemistry, 2017-05, Vol.68 (1), p.447-472

2017

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

Journal of computational chemistry, 2017-05, Vol.38 (12), p.869-882

2017

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Slater transition methods for core-level electron binding energies

The Journal of chemical physics, 2023-03, Vol.158 (9), p.094111-094111

2023

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

The Journal of chemical physics, 2012-08, Vol.137 (6), p.064113-064113

2012

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

Journal of chemical theory and computation, 2023-07, Vol.19 (13), p.4100-4113

2023

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

The Journal of chemical physics, 2014-08, Vol.141 (6), p.064104-064104

2014

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

Journal of chemical theory and computation, 2020-01, Vol.16 (1), p.475-487

2020

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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, 2016-02, Vol.12 (2), p.572-584

2016

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

The Journal of chemical physics, 2010-12, Vol.133 (24), p.244111-244111-18

2010

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

The journal of physical chemistry. B, 2019-09, Vol.123 (38), p.8074-8085

2019

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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, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-05, Vol.119 (21), p.5446-5464

2015

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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, 2017, Vol.19 (2), p.1644-1654

2017

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

Molecules (Basel, Switzerland), 2021-11, Vol.26 (21), p.6719

2021

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Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2014-09, Vol.118 (35), p.7507-7515

2014

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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, 2015-11, Vol.6 (21), p.4390-4396

2015

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Spectroscopy and dynamics of the hydrated electron at the water/air interface

Nature communications, 2024-01, Vol.15 (1), p.182-182, Article 182

2024

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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, 2020-08, Vol.16 (8), p.5067-5082

2020

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Visualizing and characterizing excited states from time-dependent density functional theory

Physical chemistry chemical physics : PCCP, 2024-01, Vol.26 (5), p.3755-3794

Herbert, John M

2024

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

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.157-166

2016

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Reinterpreting π-stacking

Physical chemistry chemical physics : PCCP, 2020-11, Vol.22 (43), p.2487-24886

2020

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Author Correction: Spectroscopy and dynamics of the hydrated electron at the water/air interface

Nature communications, 2024-01, Vol.15 (1), p.520-520, Article 520

2024

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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (33), p.7125-7137

Herbert, John M.

2021

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Fantasy versus reality in fragment-based quantum chemistry

Dielectric continuum methods for quantum chemistry

Structure of the aqueous electron

The Hydrated Electron

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

Slater transition methods for core-level electron binding energies

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

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

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

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

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

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

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

Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

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

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

Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations

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

Spectroscopy and dynamics of the hydrated electron at the water/air interface

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

Visualizing and characterizing excited states from time-dependent density functional theory

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

Reinterpreting π-stacking

Author Correction: Spectroscopy and dynamics of the hydrated electron at the water/air interface

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

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