Search

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

Downloads

Physical Chemistry

Working Paper

Water-Mediated Charge Transfer and Electron Localization in a Co3Fe2 Cyanide-Bridged Trigonal Bipyramidal Complex

Emily Hruska, Quansong Zhu, Somnath Biswas, Matthew Fortunato, Dustin Broderick, Christine Morales, John Herbert, Claudia Turro, L. Robert Baker

Version 1 posted 17 October 2023

248

Downloads

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

405

Downloads

Theoretical and Computational Chemistry

Working Paper

Delocalization error poisons the density-functional many-body expansion

Dustin Broderick, John Herbert

Version 2 posted 09 October 2024

368

Downloads

Biological and Medicinal Chemistry

Working Paper

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

219

Downloads

Theoretical and Computational Chemistry

Working Paper

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

318

Downloads

Theoretical and Computational Chemistry

Working Paper

Untangling Sources of Error in the Density-Functional Many-Body Expansion

Dustin Broderick, John Herbert

Version 1 posted 20 December 2024

66

Downloads

Refine Search

7 results in Dustin Broderick in Authors: Dustin Broderick

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

Water-Mediated Charge Transfer and Electron Localization in a Co3Fe2 Cyanide-Bridged Trigonal Bipyramidal Complex

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

Delocalization error poisons the density-functional many-body expansion

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

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

Untangling Sources of Error in the Density-Functional Many-Body Expansion

7 results in Authors: Dustin Broderick