Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations

por Botti, Giacomo, Ceotto, Michele, Conte, Riccardo
Publicado 2023

On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

por Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Publicado 2017

Semiclassical Vibrational Spectroscopy of Biological Molecules Using Force Fields

por Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Publicado 2020

How many water molecules are needed to solvate one?

por Rognoni, Alessandro, Conte, Riccardo, Ceotto, Michele
Publicado 2020

Quantum Vibrational Spectroscopy of Explicitly Solvated Thymidine in Semiclassical Approximation

por Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Publicado 2022

Anharmonic Assignment of the Water Octamer Spectrum in the OH Stretch Region

por Barbiero, Davide, Bertaina, Gianluca, Ceotto, Michele, Conte, Riccardo
Publicado 2023

Protonated glycine supramolecular systems: the need for quantum dynamics

por Gabas, Fabio, Di Liberto, Giovanni, Conte, Riccardo, Ceotto, Michele
Publicado 2018

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

por Conte, Riccardo, Qu, Chen, Houston, Paul L., Bowman, Joel M.
Publicado 2020

Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone

por Qu, Chen, Houston, Paul L., Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.
Publicado 2021

Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase Trans and Gauche Ethanol Conformers

por Nandi, Apurba, Conte, Riccardo, Qu, Chen, Houston, Paul L., Yu, Qi, Bowman, Joel M.
Publicado 2022

Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of trans- and gauche-Ethanol Using a CCSD(T) Potential Energy Surface

por Conte, Riccardo, Nandi, Apurba, Qu, Chen, Yu, Qi, Houston, Paul L., Bowman, Joel M.
Publicado 2022

A Status Report on “Gold Standard” Machine-Learned Potentials for Water

por Yu, Qi, Qu, Chen, Houston, Paul L., Nandi, Apurba, Pandey, Priyanka, Conte, Riccardo, Bowman, Joel M.
Publicado 2023

Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands

por Nandi, Apurba, Laude, Gabriel, Khire, Subodh S., Gurav, Nalini D., Qu, Chen, Conte, Riccardo, Yu, Qi, Li, Shuhang, Houston, Paul L., Gadre, Shridhar R., Richardson, Jeremy O., Evangelista, Francesco A., Bowman, Joel M.
Publicado 2023