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6 results in Authors: Paige Bowling

Theoretical and Computational Chemistry

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 26 August 2022

350

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Theoretical and Computational Chemistry

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 24 February 2023

394

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Theoretical and Computational Chemistry

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 24 October 2024

217

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Theoretical and Computational Chemistry

In Defense of (Certain) Pople-Type Basis Sets

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 22 January 2024

722

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2

Citations

Theoretical and Computational Chemistry

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

342

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Biological and Medicinal Chemistry

Quick-and-Easy Validation of Protein–Ligand Binding Models Using Fragment-Based Semi-Empirical Quantum Chemistry

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 29 October 2024

156

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