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Journal of Chemical Theory and Computation
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April 23, 2026
Efficient and Equivariant Prediction of Distributed Charges for Accurate Molecular Electrostatics
Eric D Boittier, Markus Meuwly
The Journal of Organic Chemistry
|
February 1, 2019
Pathway Bifurcation in the (4 + 3)/(5 + 2)-Cycloaddition of Butadiene and Oxidopyrylium Ylides: The Significance of Molecular Orbital Isosymmetry
Jed M Burns, Eric D Boittier
Journal of Chemical Theory and Computation
|
September 12, 2025
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations
Eric D Boittier, Silvan Käser, Markus Meuwly
Journal of Chemical Theory and Computation
|
November 8, 2022
Molecular Dynamics with Conformationally Dependent, Distributed Charges
Eric D Boittier, Mike Devereux, Markus Meuwly
Journal of Computational Chemistry
|
May 2, 2024
Systematic improvement of empirical energy functions in the era of machine learning
Mike Devereux, Eric D Boittier, Markus Meuwly
Journal of Chemical Theory and Computation
|
May 7, 2021
Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models
Silvan Käser, Eric D Boittier, Meenu Upadhyay, et al.
Chemical Science
|
November 25, 2022
Uncertainty quantification for predictions of atomistic neural networks
Luis Itza Vazquez-Salazar, Eric D Boittier, Markus Meuwly
Journal of Chemical Information and Modeling
|
November 5, 2020
GlycoTorch Vina: Docking Designed and Tested for Glycosaminoglycans
Eric D Boittier, Jed M Burns, Neha S Gandhi, et al.
Journal of Chemical Theory and Computation
|
July 21, 2021
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies
Luis Itza Vazquez-Salazar, Eric D Boittier, Oliver T Unke, et al.
International Journal of Molecular Sciences
|
July 26, 2020
Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors
Eric D Boittier, Yat Yin Tang, McKenna E Buckley, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
April 23, 2026
Efficient and Equivariant Prediction of Distributed Charges for Accurate Molecular Electrostatics
Eric D Boittier, Markus Meuwly
The Journal of Organic Chemistry
|
February 1, 2019
Pathway Bifurcation in the (4 + 3)/(5 + 2)-Cycloaddition of Butadiene and Oxidopyrylium Ylides: The Significance of Molecular Orbital Isosymmetry
Jed M Burns, Eric D Boittier
Journal of Chemical Theory and Computation
|
September 12, 2025
Roadmap to CCSD(T)-Quality Machine-Learned Potentials for Condensed Phase Simulations
Eric D Boittier, Silvan Käser, Markus Meuwly
Journal of Chemical Theory and Computation
|
November 8, 2022
Molecular Dynamics with Conformationally Dependent, Distributed Charges
Eric D Boittier, Mike Devereux, Markus Meuwly
Journal of Computational Chemistry
|
May 2, 2024
Systematic improvement of empirical energy functions in the era of machine learning
Mike Devereux, Eric D Boittier, Markus Meuwly
Journal of Chemical Theory and Computation
|
May 7, 2021
Transfer Learning to CCSD(T): Accurate Anharmonic Frequencies from Machine Learning Models
Silvan Käser, Eric D Boittier, Meenu Upadhyay, et al.
Chemical Science
|
November 25, 2022
Uncertainty quantification for predictions of atomistic neural networks
Luis Itza Vazquez-Salazar, Eric D Boittier, Markus Meuwly
Journal of Chemical Information and Modeling
|
November 5, 2020
GlycoTorch Vina: Docking Designed and Tested for Glycosaminoglycans
Eric D Boittier, Jed M Burns, Neha S Gandhi, et al.
Journal of Chemical Theory and Computation
|
July 21, 2021
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies
Luis Itza Vazquez-Salazar, Eric D Boittier, Oliver T Unke, et al.
International Journal of Molecular Sciences
|
July 26, 2020
Assessing Molecular Docking Tools to Guide Targeted Drug Discovery of CD38 Inhibitors
Eric D Boittier, Yat Yin Tang, McKenna E Buckley, et al.
Page
of 2