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Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD (T) level of theory
A Nandi, C Qu, PL Houston, R Conte, JM Bowman
The Journal of Chemical Physics 154 (5), 2021
1112021
Semiclassical “Divide-and-Conquer” method for spectroscopic calculations of high dimensional molecular systems
M Ceotto, G Di Liberto, R Conte
Physical Review Letters 119 (1), 010401, 2017
822017
On-the-fly ab initio semiclassical calculation of glycine vibrational spectrum
F Gabas, R Conte, M Ceotto
Journal of chemical theory and computation 13 (6), 2378-2388, 2017
742017
Permutationally invariant fitting of many-body, non-covalent interactions with application to three-body methane–water–water
R Conte, C Qu, JM Bowman
Journal of Chemical Theory and Computation 11 (4), 1631-1638, 2015
742015
“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH 4–H 2 O
C Qu, R Conte, PL Houston, JM Bowman
Physical Chemistry Chemical Physics 17 (12), 8172-8181, 2015
672015
Reproducing deep tunneling splittings, resonances, and quantum frequencies in vibrational spectra from a handful of direct ab initio semiclassical trajectories
R Conte, A Aspuru-Guzik, M Ceotto
The journal of physical chemistry letters 4 (20), 3407-3412, 2013
612013
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
Q Yu, C Qu, PL Houston, R Conte, A Nandi, JM Bowman
The Journal of Physical Chemistry Letters 13 (22), 5068-5074, 2022
522022
How many water molecules are needed to solvate one?
A Rognoni, R Conte, M Ceotto
Chemical Science 12 (6), 2060-2064, 2021
522021
Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation
PL Houston, R Conte, JM Bowman
512016
Breaking the coupled cluster barrier for machine-learned potentials of large molecules: The case of 15-atom acetylacetone
C Qu, PL Houston, R Conte, A Nandi, JM Bowman
The Journal of Physical Chemistry Letters 12 (20), 4902-4909, 2021
502021
“Divide and conquer” semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems
G Di Liberto, R Conte, M Ceotto
The Journal of Chemical Physics 148 (1), 2018
492018
“Divide-and-conquer” semiclassical molecular dynamics: An application to water clusters
G Di Liberto, R Conte, M Ceotto
The Journal of Chemical Physics 148 (10), 2018
462018
Protonated glycine supramolecular systems: the need for quantum dynamics
F Gabas, G Di Liberto, R Conte, M Ceotto
Chemical science 9 (41), 7894-7901, 2018
462018
Full-dimensional, high-level ab initio potential energy surfaces for H2 (H2O) and H2 (H2O) 2 with application to hydrogen clathrate hydrates
Z Homayoon, R Conte, C Qu, JM Bowman
The Journal of Chemical Physics 143 (8), 2015
462015
Graphics processing units accelerated semiclassical initial value representation molecular dynamics
D Tamascelli, FS Dambrosio, R Conte, M Ceotto
The Journal of chemical physics 140 (17), 2014
422014
Anharmonic vibrational eigenfunctions and infrared spectra from semiclassical molecular dynamics
M Micciarelli, R Conte, J Suarez, M Ceotto
The Journal of chemical physics 149 (6), 2018
412018
Efficient generation of permutationally invariant potential energy surfaces for large molecules
R Conte, C Qu, PL Houston, JM Bowman
Journal of Chemical Theory and Computation 16 (5), 3264-3272, 2020
392020
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO
R Conte, PL Houston, JM Bowman
The Journal of Chemical Physics 140 (15), 2014
392014
An effective semiclassical approach to IR spectroscopy
M Micciarelli, F Gabas, R Conte, M Ceotto
The Journal of chemical physics 150 (18), 2019
362019
δ-machine learned potential energy surfaces and force fields
JM Bowman, C Qu, R Conte, A Nandi, PL Houston, Q Yu
Journal of Chemical Theory and Computation 19 (1), 1-17, 2022
352022
Il sistema al momento non pu˛ eseguire l'operazione. Riprova pi¨ tardi.
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