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Journal of Chemical Theory and Computation
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May 30, 2023
Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds
Chen Qu, Qi Yu, Paul L Houston, et al.
The Journal of Physical Chemistry Letters
|
January 19, 2026
Spectral Fingerprints of Hydrogen-Bonding in Water Solvation of Amino Acids
Cecilia Lanzi, Devendra Mani, Hamad Ashraf, et al.
The Journal of Physical Chemistry Letters
|
November 20, 2025
"Gold-Standard" Δ-Machine Learned Transferable Potential for Linear Alkanes
Chen Qu, Apurba Nandi, Paul L Houston, et al.
The Journal of Chemical Physics
|
April 7, 2026
Computational spectroscopy using MULTIMODE and machine-learned potentials
Chen Qu, Thomas C Allison, Paul L Houston, et al.
Journal of Chemical Theory and Computation
|
April 9, 2024
No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials
Paul L Houston, Chen Qu, Qi Yu, et al.
Journal of Chemical Theory and Computation
|
May 7, 2025
Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol
Apurba Nandi, Riccardo Conte, Priyanka Pandey, et al.
The Journal of Physical Chemistry. A
|
January 25, 2024
Ab Initio Potential Energy Surface for NaCl-H<sub>2</sub> with Correct Long-Range Behavior
Priyanka Pandey, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry Letters
|
September 1, 2023
A Status Report on "Gold Standard" Machine-Learned Potentials for Water
Qi Yu, Chen Qu, Paul L Houston, et al.
The Journal of Physical Chemistry. A
|
January 7, 2026
New Permutationally Invariant Polynomial Potential Energy Surfaces for H<sub>5</sub>O<sub>2</sub><sup>+</sup> with Fast Analytical Gradients Calculated Using Reverse Differentiation
Saikiran Kotaru, Chen Qu, Paul L Houston, et al.
The Journal of Chemical Physics
|
August 16, 2023
Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations
Chen Qu, Paul L Houston, Qi Yu, et al.
Page
of 9
Search research articles
Search
Showing results (61-70 of 85) with videos related to
Sort By:
Page
of 9
Journal of Chemical Theory and Computation
|
May 30, 2023
Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds
Chen Qu, Qi Yu, Paul L Houston, et al.
The Journal of Physical Chemistry Letters
|
January 19, 2026
Spectral Fingerprints of Hydrogen-Bonding in Water Solvation of Amino Acids
Cecilia Lanzi, Devendra Mani, Hamad Ashraf, et al.
The Journal of Physical Chemistry Letters
|
November 20, 2025
"Gold-Standard" Δ-Machine Learned Transferable Potential for Linear Alkanes
Chen Qu, Apurba Nandi, Paul L Houston, et al.
The Journal of Chemical Physics
|
April 7, 2026
Computational spectroscopy using MULTIMODE and machine-learned potentials
Chen Qu, Thomas C Allison, Paul L Houston, et al.
Journal of Chemical Theory and Computation
|
April 9, 2024
No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials
Paul L Houston, Chen Qu, Qi Yu, et al.
Journal of Chemical Theory and Computation
|
May 7, 2025
Quantum Nature of Ubiquitous Vibrational Features Revealed for Ethylene Glycol
Apurba Nandi, Riccardo Conte, Priyanka Pandey, et al.
The Journal of Physical Chemistry. A
|
January 25, 2024
Ab Initio Potential Energy Surface for NaCl-H<sub>2</sub> with Correct Long-Range Behavior
Priyanka Pandey, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry Letters
|
September 1, 2023
A Status Report on "Gold Standard" Machine-Learned Potentials for Water
Qi Yu, Chen Qu, Paul L Houston, et al.
The Journal of Physical Chemistry. A
|
January 7, 2026
New Permutationally Invariant Polynomial Potential Energy Surfaces for H<sub>5</sub>O<sub>2</sub><sup>+</sup> with Fast Analytical Gradients Calculated Using Reverse Differentiation
Saikiran Kotaru, Chen Qu, Paul L Houston, et al.
The Journal of Chemical Physics
|
August 16, 2023
Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations
Chen Qu, Paul L Houston, Qi Yu, et al.
Page
of 9