63 citations · 80 across the 9 of their papers we have counts for
11 papers
Hierarchical universal open structure dataset for atomistic modeling
Sofiia Chorna, Cesare Malosso, Jonathan Schmidt +1
Atomic-scale simulations have been transformed by machine-learning models that predict the properties of atomistic structures with the accuracy of quantum calculations, but at a sm…
Transferable machine learning of excited-state dynamics with extremal pooling
Cesare Malosso, Wei Bin How, Gonzalo Díaz Mirón +2
Photochemical processes govern phenomena ranging from solar energy conversion and atmospheric chemistry to vision and photosynthesis. Accurate simulation of these processes require…
Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions
Chun-Ting Lin, Diganta Dasgupta, Tinglu Yang +6
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concent…
High-quality, high-information datasets for universal atomistic machine learning
Cesare Malosso, Filippo Bigi, Paolo Pegolo +7
The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many wide…
Comparing the latent features of universal machine-learning interatomic potentials
Sofiia Chorna, Davide Tisi, Cesare Malosso +3
The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential energy surface ac…
The Photochemical Birth of the Hydrated Electron in Liquid Water
Gonzalo Díaz Mirón, Cesare Malosso, Solana Di Pino +4
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events i…
Dynamical Heterogeneity in Supercooled Water and its Spectroscopic Fingerprints
Cesare Malosso, Edward Danquah Donkor, Stefano Baroni +1
A growing body of theoretical and experimental evidence strongly supports the existence of a second liquid-liquid critical point (LLCP) in deeply supercooled water leading to the c…
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Cesare Malosso, Natalia Manko, Maria Grazia Izzo +2
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct l…
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee, Khatereh Azizi, Colin K. Egan +14
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has b…
Quadriexciton binding energy in electron-hole bilayers
Cesare Malosso, Gaetano Senatore, Stefania De Palo
Excitonic condensation and superfluidity have recently received a renewed attention, due to the fabrication of bilayer systems in which electrons and hole are spatially separated a…
Viscosity in water from first-principles and deep-neural-network simulations
Cesare Malosso, Linfeng Zhang, Roberto Car +2
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio mol…