Search Results - "Herbert, John" :: K.UTB vyhledávací portál

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

by Carter-Fenk, Kevin, Herbert, John M
Published in Journal of chemical theory and computation (11.08.2020)

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Structure of the aqueous electron

by Herbert, John M
Published in Physical chemistry chemical physics : PCCP (2019)

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

by Herbert, John M
Published in Physical chemistry chemical physics : PCCP (31.01.2024)

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Reinterpreting π-stacking

by Carter-Fenk, Kevin, Herbert, John M
Published in Physical chemistry chemical physics : PCCP (21.11.2020)

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

by Herbert, John M.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.08.2021)

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

by Herbert, John M.
Published in Physical chemistry chemical physics : PCCP (11.09.2024)

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

by Carter-Fenk, Kevin, Herbert, John M
Published in Chemical science (Cambridge) (08.07.2020)

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The Hydrated Electron

by Herbert, John M, Coons, Marc P
Published in Annual review of physical chemistry (05.05.2017)

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Slater transition methods for core-level electron binding energies

by Jana, Subrata, Herbert, John M
Published in The Journal of chemical physics (07.03.2023)

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

by Dasgupta, Saswata, Herbert, John M.
Published in Journal of computational chemistry (05.05.2017)

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

by Jana, Subrata, Herbert, John M.
Published in Journal of chemical theory and computation (11.07.2023)

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Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

by Lao, Ka Un, Herbert, John M
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (15.01.2015)

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

by Lao, Ka Un, Herbert, John M
Published in Journal of chemical theory and computation (12.06.2018)

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

by Zhu, Ying, Herbert, John M
Published in The Journal of chemical physics (28.05.2022)

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

by Lao, Ka Un, Herbert, John M
Published in Journal of chemical theory and computation (14.06.2016)

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

by Gray, Montgomery, Herbert, John M
Published in Journal of chemical theory and computation (12.04.2022)

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

by Herbert, John M, Carter-Fenk, Kevin
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (11.02.2021)

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