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

Related publications (36)

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Cooperative promotion of electroreduction of CO to n-propanol by *CO enrichment and proton regulation

Jie Zhang

The CO2/CO electroreduction reaction (CO2RR/CORR) to liquid products presents an enticing pathway to store intermittent renewable electricity. However, the selectivity for desirable high-value C3 products, such as n-propanol, remains unsatisfactory in the ...

ROYAL SOC CHEMISTRY2025

Generation of entangled photon pairs from a silicon bichromatic photonic crystal cavity

Matteo Galli, Marco Clementi

Integrated quantum photonics leverages the on-chip generation of nonclassical states of light to realize key functionalities of quantum devices. Typically, the generation of such nonclassical states relies on whispering gallery mode resonators, such as int ...

Aip Publishing2024

Spectroscopy of two-dimensional interacting lattice electrons using symmetry-aware neural backflow transformations

Giuseppe Carleo, Imelda Romero, Jannes Willy E. Nys

Neural networks have shown to be a powerful tool to represent the ground state of quantum many-body systems, including fermionic systems. However, efficiently integrating lattice symmetries into neural representations remains a significant challenge. In th ...

NATURE PORTFOLIO2025

Gaia's brightest very metal-poor (VMP) stars Metallicity catalogue of a thousand VMP stars from Gaia's radial velocity spectrometer spectra

Nicolas Lawrence Etienne Longeard

Context. Gaia DR3 has offered the scientific community a remarkable dataset of approximately one million spectra acquired with the radial velocity spectrometer (RVS) in the calcium II triplet region, which is well suited to identify very metal-poor (VMP) s ...

Edp Sciences S A2024

High-throughput parallel testing of ten photoelectrochemical cells for water splitting: case study on the effects of temperature in hematite photoanodes

Sophia Haussener, Isaac Thomas Holmes-Gentle, Roberto Valenza, Franky Esteban Bedoya Lora

High-throughput testing of photoelectrochemical cells and materials under well-defined operating conditions can accelerate the discovery of new semiconducting materials, the characterization of the phenomena occurring at the semiconductor-electrolyte inter ...

Royal Soc Chemistry2024

The Advection Boundary Law in presence of mean-flow and spinning modes

In the attempt to reduce fuel consumption, a new generation of Ultra-High-By-Pass-Ratio (UHBR) turbofans have been introduced in the aeronautic industry which are structurally noisier especially at lower frequencies, because of their larger diameter, lower ...

SPIE2024

Instabilities in Elastic and Magneto-Elastic Beams and Shells: from Shell Buckling to the Design of a Programmable Braille Reader

Arefeh Abbasi

In this thesis, we conduct a comprehensive investigation into structural instabilities of both elastic and magneto-elastic beams and shells, resulting in a creative proposal to design a programmable braille reader. Methodologically, we combine numerical si ...

EPFL2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Lorenzo Gigli, Federico Grasselli, Davide Tisi

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024

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

Solaiman Shokur, Silvestro Micera, 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

Rakesh Chawla, Matthias Finger, Federica Legger, Matteo Galli, Sun Hee Kim, Jian Zhao, João Miguel das Neves Duarte, Hua Zhang, Alexis Kalogeropoulos, Yixing Chen, Tian Cheng, Ioannis Papadopoulos, Gabriele Grosso, Qian Wang, Michele Bianco, Varun Sharma, Sebastiana Gianì, Siyuan Wang, Jian Wang, Yi Zhang, Lei Zhang, Matthias Wolf, Anna Mascellani, Jan Steggemann, Konstantin Androsov, Yiming Li, Davide Di Croce, Xin Chen

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

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

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, Margarida Teles Nogueira Rolo, Alireza Moallemi

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

Factorized structure of the long-range two-electron integrals tensor and its application in quantum chemistry

Laura Grigori

We introduce two new approximation methods for the numerical evaluation of the long-range component of the range-separated Coulomb potential and the approximation of the resulting high dimensional Two-Electron Integrals tensor (TEI) with long-range interac ...

Academic Press Inc Elsevier Science2023