Andrea Grisafi

Cette personne n’est plus à l’EPFL

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Publications associées (16)

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

Michele Ceriotti, Andrea Grisafi, Mariana Rossi Carvalho

Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very costly, especially ...

2019

Learning (from/about) the ground-state electron density

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

AMER CHEMICAL SOC2019

Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Yang Yang

While density functional theory (DFT) is often an accurate and efficient methodology for evaluating molecular properties such as energies and multipole moments, this approach often yields larger errors for response properties such as the dipole polarizabil ...

2019

Transferable Machine-Learning Model of the Electron Density

Michele Ceriotti, Anne-Clémence Corminboeuf, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi

The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...

2019

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

Michele Ceriotti, Andrea Grisafi, David Mark Wilkins

2018

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Michele Ceriotti, Sylvie Roke, David Mark Wilkins, Andrea Grisafi, Gabriele Tocci, Chung-Wen Liang

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...

Amer Physical Soc2017

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