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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

430

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Theoretical and Computational Chemistry

Working Paper

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 26 August 2022

362

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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

365

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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

624

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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

305

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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

405

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Theoretical and Computational Chemistry

Review

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

John Herbert

Version 2 posted 12 December 2023

1,121

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Theoretical and Computational Chemistry

Review

Density functional theory for van der Waals complexes: Size matters

Montgomery Gray, John Herbert

Version 3 posted 07 February 2024

1,372

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Theoretical and Computational Chemistry

Working Paper

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

Brandon Schramm, Montgomery Gray, John Herbert

Version 2 posted 30 September 2024

310

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Theoretical and Computational Chemistry

Working Paper

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

Dustin Broderick, John Herbert

Version 1 posted 30 August 2023

230

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41 results in John Herbert in Authors: John Herbert

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

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

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

Slater transition methods for core-level electron binding energies

Origins of Offset-Stacking in Porous Frameworks

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

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

Density functional theory for van der Waals complexes: Size matters

Substituent and heteroatom effects on parallel-displaced pi-stacking: Further evidence that short-range pi-pi interactions are not under electrostatic control

Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration

41 results in Authors: John Herbert