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Journal of Chemical Theory and Computation
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March 28, 2020
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules
Riccardo Conte, Chen Qu, Paul L Houston, et al.
The Journal of Chemical Physics
|
December 31, 2020
Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics
Riccardo Conte, Paul L Houston, Chen Qu, et al.
The Journal of Physical Chemistry Letters
|
May 19, 2021
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone
Chen Qu, Paul L Houston, Riccardo Conte, et al.
The Journal of Physical Chemistry. A
|
June 10, 2021
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface
Chen Qu, Paul L Houston, Riccardo Conte, et al.
The Journal of Physical Chemistry Letters
|
June 4, 2026
VPT2 Calculations of Vibrational Energies of CH<sub>3</sub>COOC<sub>6</sub>H<sub>4</sub>COOH Done in Seconds on a Laptop Using a Machine Learned Potential
Saikiran Kotaru, Chen Qu, Apurba Nandi, et al.
The Journal of Chemical Physics
|
February 9, 2021
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory
Apurba Nandi, Chen Qu, Paul L Houston, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Dissociation of sulfur dioxide by ultraviolet multiphoton absorption between 224 and 232 nm
Amitavikram A Dixit, Yuxiu Lei, Keon Woo Lee, et al.
Journal of Chemical Theory and Computation
|
October 21, 2024
DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C<sub>14</sub>H<sub>30</sub>
Chen Qu, Paul L Houston, Thomas Allison, et al.
The Journal of Physical Chemistry. A
|
March 11, 2016
Ultraviolet Photodissociation Dynamics of the 1-Propenyl Radical
Michael Lucas, Yu Song, Jingsong Zhang, et al.
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.
Page
of 7
Search research articles
Search
Showing results (21-30 of 69) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
March 28, 2020
Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules
Riccardo Conte, Chen Qu, Paul L Houston, et al.
The Journal of Chemical Physics
|
December 31, 2020
Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics
Riccardo Conte, Paul L Houston, Chen Qu, et al.
The Journal of Physical Chemistry Letters
|
May 19, 2021
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone
Chen Qu, Paul L Houston, Riccardo Conte, et al.
The Journal of Physical Chemistry. A
|
June 10, 2021
MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface
Chen Qu, Paul L Houston, Riccardo Conte, et al.
The Journal of Physical Chemistry Letters
|
June 4, 2026
VPT2 Calculations of Vibrational Energies of CH<sub>3</sub>COOC<sub>6</sub>H<sub>4</sub>COOH Done in Seconds on a Laptop Using a Machine Learned Potential
Saikiran Kotaru, Chen Qu, Apurba Nandi, et al.
The Journal of Chemical Physics
|
February 9, 2021
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory
Apurba Nandi, Chen Qu, Paul L Houston, et al.
The Journal of Physical Chemistry. A
|
July 13, 2006
Dissociation of sulfur dioxide by ultraviolet multiphoton absorption between 224 and 232 nm
Amitavikram A Dixit, Yuxiu Lei, Keon Woo Lee, et al.
Journal of Chemical Theory and Computation
|
October 21, 2024
DFT-Based Permutationally Invariant Polynomial Potentials Capture the Twists and Turns of C<sub>14</sub>H<sub>30</sub>
Chen Qu, Paul L Houston, Thomas Allison, et al.
The Journal of Physical Chemistry. A
|
March 11, 2016
Ultraviolet Photodissociation Dynamics of the 1-Propenyl Radical
Michael Lucas, Yu Song, Jingsong Zhang, et al.
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.
Page
of 7