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The Journal of Physical Chemistry. A
|
August 27, 2024
Comment on "Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided"
Montgomery Gray, Paige E Bowling, John M Herbert
Journal of Chemical Information and Modeling
|
April 22, 2024
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites
Paige E Bowling, Saswata Dasgupta, John M Herbert
Journal of Chemical Theory and Computation
|
October 17, 2022
Systematic Evaluation of Counterpoise Correction in Density Functional Theory
Montgomery Gray, Paige E Bowling, 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
|
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 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
Journal of Chemical Theory and Computation
|
March 30, 2026
Accelerated Combinatorial Drug Design for Human Immunodeficiency Virus Resistance through Seeded Multisite λ-Dynamics
Paige E Bowling, Jonah Z Vilseck, Charles L Brooks
Journal of Chemical Theory and Computation
|
February 17, 2025
Testing a Heterogeneous Polarizable Continuum Model against Exact Poisson Boundary Conditions
Paige E Bowling, Montgomery Gray, Suranjan K Paul, et al.
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.
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Search research articles
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Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Physical Chemistry. A
|
August 27, 2024
Comment on "Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why Unpolarized Basis Sets and the Polarized 6-311G Family Should Be Avoided"
Montgomery Gray, Paige E Bowling, John M Herbert
Journal of Chemical Information and Modeling
|
April 22, 2024
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites
Paige E Bowling, Saswata Dasgupta, John M Herbert
Journal of Chemical Theory and Computation
|
October 17, 2022
Systematic Evaluation of Counterpoise Correction in Density Functional Theory
Montgomery Gray, Paige E Bowling, 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
|
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 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
Journal of Chemical Theory and Computation
|
March 30, 2026
Accelerated Combinatorial Drug Design for Human Immunodeficiency Virus Resistance through Seeded Multisite λ-Dynamics
Paige E Bowling, Jonah Z Vilseck, Charles L Brooks
Journal of Chemical Theory and Computation
|
February 17, 2025
Testing a Heterogeneous Polarizable Continuum Model against Exact Poisson Boundary Conditions
Paige E Bowling, Montgomery Gray, Suranjan K Paul, et al.
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.
Page
of 1