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Chemical Science
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November 21, 2024
Delocalization error poisons the density-functional many-body expansion
Dustin R Broderick, John M Herbert
The Journal of Physical Chemistry Letters
|
March 7, 2025
Untangling Sources of Error in the Density-Functional Many-Body Expansion
Dustin R Broderick, John M Herbert
The Journal of Chemical Physics
|
November 3, 2023
Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration
Dustin R Broderick, John M Herbert
Journal of Chemical Theory and Computation
|
March 30, 2026
Energy-Screened Many-Body Expansion for Protein-Ligand Interactions: Examining Convergence for Metalloenzymes Through Seven-Body Interactions
Paige E Bowling, Dustin R Broderick, John M Herbert
Journal of Chemical Information and Modeling
|
January 3, 2025
Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry
Paige E Bowling, Dustin R Broderick, John M Herbert
The Journal of Physical Chemistry Letters
|
April 16, 2023
Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions
Paige E Bowling, Dustin R Broderick, John M Herbert
Journal of Chemical Theory and Computation
|
January 2, 2025
Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum Chemistry
Paige E Bowling, Dustin R Broderick, John M Herbert
Wiley Interdisciplinary Reviews. Computational Molecular Science
|
December 15, 2025
Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation
Dustin R Broderick, Paige E Bowling, Chance Brandt, et al.
Journal of the American Chemical Society
|
March 13, 2024
Water-Mediated Charge Transfer and Electron Localization in a Co<sub>3</sub>Fe<sub>2</sub> Cyanide-Bridged Trigonal Bipyramidal Complex
Emily Hruska, Quansong Zhu, Somnath Biswas, et al.
Page
of 1
Search research articles
Search
Showing results (1-10 of 9) with videos related to
Sort By:
Page
of 1
Chemical Science
|
November 21, 2024
Delocalization error poisons the density-functional many-body expansion
Dustin R Broderick, John M Herbert
The Journal of Physical Chemistry Letters
|
March 7, 2025
Untangling Sources of Error in the Density-Functional Many-Body Expansion
Dustin R Broderick, John M Herbert
The Journal of Chemical Physics
|
November 3, 2023
Scalable generalized screening for high-order terms in the many-body expansion: Algorithm, open-source implementation, and demonstration
Dustin R Broderick, John M Herbert
Journal of Chemical Theory and Computation
|
March 30, 2026
Energy-Screened Many-Body Expansion for Protein-Ligand Interactions: Examining Convergence for Metalloenzymes Through Seven-Body Interactions
Paige E Bowling, Dustin R Broderick, John M Herbert
Journal of Chemical Information and Modeling
|
January 3, 2025
Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry
Paige E Bowling, Dustin R Broderick, John M Herbert
The Journal of Physical Chemistry Letters
|
April 16, 2023
Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions
Paige E Bowling, Dustin R Broderick, John M Herbert
Journal of Chemical Theory and Computation
|
January 2, 2025
Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum Chemistry
Paige E Bowling, Dustin R Broderick, John M Herbert
Wiley Interdisciplinary Reviews. Computational Molecular Science
|
December 15, 2025
Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation
Dustin R Broderick, Paige E Bowling, Chance Brandt, et al.
Journal of the American Chemical Society
|
March 13, 2024
Water-Mediated Charge Transfer and Electron Localization in a Co<sub>3</sub>Fe<sub>2</sub> Cyanide-Bridged Trigonal Bipyramidal Complex
Emily Hruska, Quansong Zhu, Somnath Biswas, et al.
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of 1