An effective semiclassical approach to IR spectroscopy
Micciarelli, Marco, Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Published in The Journal of chemical physics (14.05.2019)
Published in The Journal of chemical physics (14.05.2019)
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Journal Article
A time averaged semiclassical approach to IR spectroscopy
Lanzi, Cecilia, Aieta, Chiara, Ceotto, Michele, Conte, Riccardo
Published in The Journal of chemical physics (07.06.2024)
Published in The Journal of chemical physics (07.06.2024)
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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
Conte, Riccardo, Houston, Paul L, Qu, Chen, Li, Jeffrey, Bowman, Joel M
Published in The Journal of chemical physics (28.12.2020)
Published in The Journal of chemical physics (28.12.2020)
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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
Houston, Paul L, Qu, Chen, Nandi, Apurba, Conte, Riccardo, Yu, Qi, Bowman, Joel M
Published in The Journal of chemical physics (28.01.2022)
Published in The Journal of chemical physics (28.01.2022)
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Semiclassical vibrational spectroscopy with Hessian databases
Conte, Riccardo, Gabas, Fabio, Botti, Giacomo, Zhuang, Yu, Ceotto, Michele
Published in The Journal of chemical physics (28.06.2019)
Published in The Journal of chemical physics (28.06.2019)
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Improved semiclassical dynamics through adiabatic switching trajectory sampling
Conte, Riccardo, Parma, Lorenzo, Aieta, Chiara, Rognoni, Alessandro, Ceotto, Michele
Published in The Journal of chemical physics (07.12.2019)
Published in The Journal of chemical physics (07.12.2019)
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Journal Article
Full-dimensional potential energy surface for acetylacetone and tunneling splittings
Qu, Chen, Conte, Riccardo, Houston, Paul L, Bowman, Joel M
Published in Physical chemistry chemical physics : PCCP (07.04.2021)
Published in Physical chemistry chemical physics : PCCP (07.04.2021)
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PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials
Houston, Paul L, Qu, Chen, Yu, Qi, Conte, Riccardo, Nandi, Apurba, Li, Jeffrey K, Bowman, Joel M
Published in The Journal of chemical physics (28.01.2023)
Published in The Journal of chemical physics (28.01.2023)
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Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities
Conte, Riccardo, Aieta, Chiara, Botti, Giacomo, Cazzaniga, Marco, Gandolfi, Michele, Lanzi, Cecilia, Mandelli, Giacomo, Moscato, Davide, Ceotto, Michele
Published in Theoretical chemistry accounts (01.05.2023)
Published in Theoretical chemistry accounts (01.05.2023)
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Machine learning software to learn negligible elements of the Hamiltonian matrix
Qu, Chen, Houston, Paul L., Yu, Qi, Pandey, Priyanka, Conte, Riccardo, Nandi, Apurba, Bowman, Joel M.
Published in Artificial intelligence chemistry (01.12.2023)
Published in Artificial intelligence chemistry (01.12.2023)
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How many water molecules are needed to solvate one?
Rognoni, Alessandro, Conte, Riccardo, Ceotto, Michele
Published in Chemical science (Cambridge) (18.02.2021)
Published in Chemical science (Cambridge) (18.02.2021)
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