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Frontiers in Cellular and Infection Microbiology
|
January 1, 2026
<i>Neisseria meningitidis</i>: a traditional extracellular pathogen with an intense intracellular lifestyle
Silvia Caterina Resta, Adelfia Talà, Riccardo Conte, et al.
The Journal of Chemical Physics
|
February 2, 2022
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
Paul L Houston, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry Letters
|
October 18, 2021
A CCSD(T)-Based 4-Body Potential for Water
Apurba Nandi, Chen Qu, Paul L Houston, et al.
Journal of Chemical Theory and Computation
|
December 17, 2022
Δ-Machine Learned Potential Energy Surfaces and Force Fields
Joel M Bowman, Chen Qu, Riccardo Conte, et al.
Journal of Chemical Theory and Computation
|
August 11, 2022
Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase <i>Trans</i> and <i>Gauche</i> Ethanol Conformers
Apurba Nandi, Riccardo Conte, Chen Qu, et al.
The Journal of Chemical Physics
|
July 1, 2022
The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials
Joel M Bowman, Chen Qu, Riccardo Conte, et al.
The Journal of Chemical Physics
|
May 13, 2025
A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials
Joel M Bowman, Chen Qu, Riccardo Conte, et al.
The Journal of Physical Chemistry. A
|
October 14, 2022
Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of <i>trans</i>- and <i>gauche</i>-Ethanol Using a CCSD(T) Potential Energy Surface
Riccardo Conte, Apurba Nandi, Chen Qu, et al.
The Journal of Physical Chemistry Letters
|
June 2, 2022
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase
Qi Yu, Chen Qu, Paul L Houston, et al.
Journal of the American Chemical Society
|
March 12, 2024
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
Davide Moscato, Giacomo Mandelli, Mattia Bondanza, et al.
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Search research articles
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Showing results (51-60 of 85) with videos related to
Sort By:
Page
of 9
Frontiers in Cellular and Infection Microbiology
|
January 1, 2026
<i>Neisseria meningitidis</i>: a traditional extracellular pathogen with an intense intracellular lifestyle
Silvia Caterina Resta, Adelfia Talà, Riccardo Conte, et al.
The Journal of Chemical Physics
|
February 2, 2022
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods
Paul L Houston, Chen Qu, Apurba Nandi, et al.
The Journal of Physical Chemistry Letters
|
October 18, 2021
A CCSD(T)-Based 4-Body Potential for Water
Apurba Nandi, Chen Qu, Paul L Houston, et al.
Journal of Chemical Theory and Computation
|
December 17, 2022
Δ-Machine Learned Potential Energy Surfaces and Force Fields
Joel M Bowman, Chen Qu, Riccardo Conte, et al.
Journal of Chemical Theory and Computation
|
August 11, 2022
Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase <i>Trans</i> and <i>Gauche</i> Ethanol Conformers
Apurba Nandi, Riccardo Conte, Chen Qu, et al.
The Journal of Chemical Physics
|
July 1, 2022
The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials
Joel M Bowman, Chen Qu, Riccardo Conte, et al.
The Journal of Chemical Physics
|
May 13, 2025
A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials
Joel M Bowman, Chen Qu, Riccardo Conte, et al.
The Journal of Physical Chemistry. A
|
October 14, 2022
Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of <i>trans</i>- and <i>gauche</i>-Ethanol Using a CCSD(T) Potential Energy Surface
Riccardo Conte, Apurba Nandi, Chen Qu, et al.
The Journal of Physical Chemistry Letters
|
June 2, 2022
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase
Qi Yu, Chen Qu, Paul L Houston, et al.
Journal of the American Chemical Society
|
March 12, 2024
Unraveling Water Solvation Effects with Quantum Mechanics/Molecular Mechanics Semiclassical Vibrational Spectroscopy: The Case of Thymidine
Davide Moscato, Giacomo Mandelli, Mattia Bondanza, et al.
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of 9