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Related publications (30)

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Venkat Kapil, Yongbin Zhuang, Kevin Rossi, Edgar Albert Engel, Federico Grasselli, Giulio Imbalzano

Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

2021

Invariance principles in the theory and computation of transport coefficients

Federico Grasselli

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

2021

Learning the Exciton Properties of Azo-dyes

Anne-Clémence Corminboeuf, Ksenia Briling, Alberto Fabrizio, Sergio Vela Llausi

The ab initio determination of electronic excited state (ES) properties is the cornerstone of theoretical photochemistry. Yet, traditional ES methods become impractical when applied to fairly large molecules, or when used on thousands of systems. Machine l ...

AMER CHEMICAL SOC2021

Megapixel SPAD cameras for time-resolved applications

Kazuhiro Morimoto

Progress in optics technology has enriched our daily lives in many ways. Various types of single-photon detector technologies have emerged in the last century. Among these, single-photon avalanche diode (SPAD) technology outperforms other detectors for its ...

EPFL2020

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, Alessandro Coretti, David Daniel Girardier

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Acidity and the multiphase chemistry of atmospheric aqueous particles and clouds

Athanasios Nenes

The acidity of aqueous atmospheric solutions is a key parameter driving both the partitioning of semi-volatile acidic and basic trace gases and their aqueous-phase chemistry. In addition, the acidity of atmospheric aqueous phases, e.g., deliquesced aerosol ...

Copernicus GmbH2021

Promoting Persistent Superionic Conductivity in Sodium Monocarba-closo-dodecaborate NaCB11H12 via Confinement within Nanoporous Silica

Mirjana Dimitrievska

Superionic phases of bulk anhydrous salts based on large cluster-like polyhedral (carba)borate anions are generally stable only well above room temperature, rendering them unsuitable as solid-state electrolytes in energy-storage devices that typically oper ...

AMER CHEMICAL SOC2021

Shear Response of Wet Weak Carbonate Rock/Grout Interfaces Under Cyclic Loading

Eleni Stavropoulou

The development and construction of offshore wind farms requires the correct estimation of the friction that can be mobilised at the rock/grout interface. In conventional studies, the shear behaviour of a joint is usually investigated with laboratory tests ...

2021

A Flexible In-Memory Computing Architecture for Heterogeneously Quantized CNNs

David Atienza Alonso, Giovanni Ansaloni, Alexandre Sébastien Julien Levisse, Marco Antonio Rios, Flavio Ponzina

Inferences using Convolutional Neural Networks (CNNs) are resource and energy intensive. Therefore, their execution on highly constrained edge devices demands the careful co-optimization of algorithms and hardware. Addressing this challenge, in this paper ...

2021

Role of electric currents in the Fano resonances of connected plasmonic structures

Olivier Martin, Marco Riccardi

In this work, we use finite elements simulations to study the far field properties of two plasmonic structures, namely a dipole antenna and a cylinder dimer, connected to a pair of nanorods. We show that electrical, rather than near field, coupling between ...

2021

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