Lista de obras -

Accurate molecular polarizabilities with coupled cluster theory and machine learning

scientific article published on 07 February 2019

Comment on "Water-water correlations in electrolyte solutions probed by hyper-Rayleigh scattering" [J. Chem. Phys. 147, 214505 (2017)]

scientific article published on 01 October 2018

Correction to "Second-Harmonic Scattering as a Probe of Structural Correlations in Liquids"

artículo científico publicado en 2019

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

scientific article published on 02 December 2019

Efficient Quantum Vibrational Spectroscopy of Water with High-Order Path Integrals: From Bulk to Interfaces

artículo científico publicado en 2021

Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water

artículo científico publicado en 2016

Fast-forward Langevin dynamics with momentum flips

artículo científico publicado en 2018

Gaussian Process Regression for Materials and Molecules

artículo científico

Inexpensive modeling of quantum dynamics using path integral generalized Langevin equation thermostats

scientific article published on 01 March 2020

Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics.

artículo científico publicado en 2017

Nuclear quantum effects in water exchange around lithium and fluoride ions ⬇️

artículo científico publicado en 2015

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

artículo científico publicado en 2020

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