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Physical Chemistry Chemical Physics : PCCP
|
March 3, 2015
"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O
Chen Qu, Riccardo Conte, Paul L Houston, et al.
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 12, 2019
Improved semiclassical dynamics through adiabatic switching trajectory sampling
Riccardo Conte, Lorenzo Parma, Chiara Aieta, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 24, 2020
Full-dimensional potential energy surface for acetylacetone and tunneling splittings
Chen Qu, Riccardo Conte, Paul L Houston, 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.
Journal of Computational Chemistry
|
May 3, 2025
Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-Platform
Riccardo Conte, Michele Gandolfi, Davide Moscato, 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 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 Chemical Physics
|
November 3, 2018
A quantum mechanical insight into S<sub>N</sub>2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl<sup>-</sup>⋯CH<sub>3</sub>Cl pre-reaction complex with the VENUS suite of codes
Xinyou Ma, Giovanni Di Liberto, Riccardo Conte, et al.
Page
of 9
Search research articles
Search
Showing results (41-50 of 85) with videos related to
Sort By:
Page
of 9
Physical Chemistry Chemical Physics : PCCP
|
March 3, 2015
"Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O
Chen Qu, Riccardo Conte, Paul L Houston, et al.
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 12, 2019
Improved semiclassical dynamics through adiabatic switching trajectory sampling
Riccardo Conte, Lorenzo Parma, Chiara Aieta, et al.
Physical Chemistry Chemical Physics : PCCP
|
September 24, 2020
Full-dimensional potential energy surface for acetylacetone and tunneling splittings
Chen Qu, Riccardo Conte, Paul L Houston, 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.
Journal of Computational Chemistry
|
May 3, 2025
Vibrational Spectroscopy Through Time Averaged Fourier Transform of Autocorrelated Molecular Dynamics Data: Introducing the Free SEMISOFT Web-Platform
Riccardo Conte, Michele Gandolfi, Davide Moscato, 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 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 Chemical Physics
|
November 3, 2018
A quantum mechanical insight into S<sub>N</sub>2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl<sup>-</sup>⋯CH<sub>3</sub>Cl pre-reaction complex with the VENUS suite of codes
Xinyou Ma, Giovanni Di Liberto, Riccardo Conte, et al.
Page
of 9