Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

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Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Safe Deep Neural Networks

Kyle Michael Matoba

The capabilities of deep learning systems have advanced much faster than our ability to understand them. Whilst the gains from deep neural networks (DNNs) are significant, they are accompanied by a growing risk and gravity of a bad outcome. This is troubli ...

EPFL2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

Measuring electrical properties in semiconductor devices by pixelated STEM and off-axis electron holography (or convergent beams vs. plane waves)

Victor Carle Adrien Boureau

We demonstrate the use of both pixelated differential phase contrast (DPC) scanning transmission electron microscopy (STEM) and off-axis electron holography (EH) for the measurement of electric fields and assess the advantages and limitations of each techn ...

Pergamon-Elsevier Science Ltd2024

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Human-machine interface for two-dimensional steering control with the auricular muscles

Silvestro Micera, Solaiman Shokur, Daniel Jose Lins Leal Pinheiro

Human-machine interfaces (HMIs) can be used to decode a user's motor intention to control an external device. People that suffer from motor disabilities, such as spinal cord injury, can benefit from the uses of these interfaces. While many solutions can be ...

FRONTIERS MEDIA SA2023

Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size

Francesco Aquilante

We characterize the photochemically relevant conical intersections between the lowest-lying accessible electronic excited states of the different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) al ...

Amer Chemical Soc2023

Search for new heavy resonances decaying to WW, WZ, ZZ, WH, or ZH boson pairs in the all-jets final state in proton-proton collisions at √s=13 TeV

Matthias Finger, Konstantin Androsov, Qian Wang, Jan Steggemann, Yiming Li, Anna Mascellani, Varun Sharma, Xin Chen, Rakesh Chawla, Matteo Galli

A search for new heavy resonances decaying to WW, WZ, ZZ, WH, or ZH boson pairs in the all-jets final state is presented. The analysis is based on proton-proton collision data recorded by the CMS detector in 2016-2018 at a centre-of-mass energy of 13 TeV a ...

Elsevier2023

Cloud Condensation Nuclei (CCN) concentrations measured in the Swiss container during MOSAiC 2019/2020

Julia Schmale, Benjamin Jérémy Laurent Heutte, Nora Bergner, Ivo Fabio Beck, Hélène Paule Angot, Lubna Dada

This dataset contains CCN concentrations at five supersaturation levels, averaged to 1 min time resolution, measured during the year-long Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition from October 2019 to Septem ...

2023

Wideband integrated bioaerosol sensor (WIBS) excited, fluorescent, and hyper-fluorescent particle number concentrations and normalized size distributions (dN/dlogDp) measured in the Swiss container during MOSAiC 2019/2020

Julia Schmale, Ivo Fabio Beck, Alireza Moallemi, Margarida Teles Nogueira Rolo

These datasets contain the total particle number concentrations and normalized size distributions (dN/dlogDp) of excited, fluorescent, and hyper-fluorescent particles of sizes 0.5 to 20 μm (optical diameter). The normalized size distribution datasets are s ...

Zenodo2023

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