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Physical Chemistry

Working Paper

Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface

Suranjan Paul, John Herbert

Version 1 posted 24 March 2021

331

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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

386

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Theoretical and Computational Chemistry

Working Paper

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

John Herbert, Suranjan Paul

Version 2 posted 15 October 2021

232

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1

Citations

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

305

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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

260

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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

453

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Theoretical and Computational Chemistry

Working Paper

Detection and correction of delocalization errors for electron- and hole-polarons using density-corrected DFT

Bhaskar Rana, Marc Coons, John Herbert

Version 1 posted 22 April 2022

467

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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

164

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Theoretical and Computational Chemistry

Working Paper

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John Herbert

Version 1 posted 04 March 2024

145

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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

640

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32 results in John Herbert in Authors: John Herbert

Probing Interfacial Effects on Ionization Energies: The Surprising Banality of Anion-Water Hydrogen Bonding at the Air/Water Interface

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

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

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Origins of Offset-Stacking in Porous Frameworks

Slater transition methods for core-level electron binding energies

Detection and correction of delocalization errors for electron- and hole-polarons using density-corrected DFT

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

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

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

32 results in Authors: John Herbert