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The Journal of Chemical Physics
|
November 17, 2019
Solubility prediction for a soluble organic molecule via chemical potentials from density of states
Simon Boothroyd, Jamshed Anwar
Nanoscale
|
July 1, 2015
Conceptual, self-assembling graphene nanocontainers
Simon Boothroyd, Jamshed Anwar
The Journal of Chemical Physics
|
July 15, 2024
STORMM: Structure and topology replica molecular mechanics for chemical simulations
David S Cerutti, Rafal Wiewiora, Simon Boothroyd, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 3, 2018
Solubility prediction from first principles: a density of states approach
Simon Boothroyd, Andy Kerridge, Anders Broo, et al.
Journal of Chemical Theory and Computation
|
May 4, 2022
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation
Simon Boothroyd, Lee-Ping Wang, David L Mobley, et al.
Digital Discovery
|
November 28, 2023
A transferable double exponential potential for condensed phase simulations of small molecules
Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
Journal of Chemical Information and Modeling
|
February 7, 2022
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models
Owen C Madin, Simon Boothroyd, Richard A Messerly, et al.
Journal of Open Source Software
|
November 7, 2022
physical_validation: A Python package to assess the physical validity of molecular simulation results
Pascal T Merz, Wei-Tse Hsu, Matt W Thompson, et al.
Journal of Chemical Theory and Computation
|
May 9, 2022
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties
Simon Boothroyd, Owen C Madin, David L Mobley, et al.
Journal of Chemical Theory and Computation
|
November 26, 2025
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules
Charlie Adams, Joshua T Horton, Lily Wang, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
The Journal of Chemical Physics
|
November 17, 2019
Solubility prediction for a soluble organic molecule via chemical potentials from density of states
Simon Boothroyd, Jamshed Anwar
Nanoscale
|
July 1, 2015
Conceptual, self-assembling graphene nanocontainers
Simon Boothroyd, Jamshed Anwar
The Journal of Chemical Physics
|
July 15, 2024
STORMM: Structure and topology replica molecular mechanics for chemical simulations
David S Cerutti, Rafal Wiewiora, Simon Boothroyd, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 3, 2018
Solubility prediction from first principles: a density of states approach
Simon Boothroyd, Andy Kerridge, Anders Broo, et al.
Journal of Chemical Theory and Computation
|
May 4, 2022
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation
Simon Boothroyd, Lee-Ping Wang, David L Mobley, et al.
Digital Discovery
|
November 28, 2023
A transferable double exponential potential for condensed phase simulations of small molecules
Joshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
Journal of Chemical Information and Modeling
|
February 7, 2022
Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models
Owen C Madin, Simon Boothroyd, Richard A Messerly, et al.
Journal of Open Source Software
|
November 7, 2022
physical_validation: A Python package to assess the physical validity of molecular simulation results
Pascal T Merz, Wei-Tse Hsu, Matt W Thompson, et al.
Journal of Chemical Theory and Computation
|
May 9, 2022
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties
Simon Boothroyd, Owen C Madin, David L Mobley, et al.
Journal of Chemical Theory and Computation
|
November 26, 2025
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules
Charlie Adams, Joshua T Horton, Lily Wang, et al.
Page
of 2