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Theoretical and Computational Chemistry

Working Paper

Slater transition methods for core-level electron binding energies

Subrata Jana, John Herbert

Version 3 posted 02 January 2023

517

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Theoretical and Computational Chemistry

Working Paper

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

Bhaskar Rana, Gregory Beran, John Herbert

Version 1 posted 27 September 2022

399

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Theoretical and Computational Chemistry

Working Paper

Origins of Offset-Stacking in Porous Frameworks

Montgomery Gray, John Herbert

Version 1 posted 01 December 2022

277

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Theoretical and Computational Chemistry

Working Paper

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

Subrata Jana, John Herbert

Version 2 posted 21 February 2023

306

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Theoretical and Computational Chemistry

Working Paper

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

Montgomery Gray, John Herbert

Version 2 posted 27 December 2021

839

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Theoretical and Computational Chemistry

Working Paper

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 24 February 2023

363

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Theoretical and Computational Chemistry

Working Paper

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

Ying Zhu, John Herbert

Version 1 posted 26 November 2021

314

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Theoretical and Computational Chemistry

Review

Spin-Flip TDDFT for Photochemistry

John Herbert, Aniket Mandal

Version 1 posted 16 March 2022

2,260

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3

Citations

Theoretical and Computational Chemistry

Working Paper

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

John Herbert, Ying Zhu, Bushra Alam, Avik Ojha

Version 2 posted 19 June 2023

829

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Theoretical and Computational Chemistry

Working Paper

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

Paige Bowling, Saswata Dasgupta, John Herbert

Version 1 posted 09 February 2024

268

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34 results in John Herbert in Authors: John Herbert

Slater transition methods for core-level electron binding energies

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

Origins of Offset-Stacking in Porous Frameworks

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

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

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

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

Spin-Flip TDDFT for Photochemistry

Time-dependent density functional theory for x-ray absorption spectra: Comparing the real-time approach to linear response

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

34 results in Authors: John Herbert