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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2022 · cond-mat.mtrl-sciShow all

12 papers · 2 filters

cond-mat.mtrl-sci2022★ 3 cited

reduction at a DMSO/Cu(111) model battery interface

Angelika Demling, Sarah B. King, Philip Shushkov +1

In order to develop a better understanding of electrochemical reduction in non-aqueous solvents, we apply two-photon photoelectron spectroscopy to probe the dynamics…

cond-mat.mtrl-sci2022★ 16 cited

Vacancy-related color centers in twodimensional silicon carbide monolayers

M. Mohseni, I. Abdolhosseini Sarsari, S. Karbasizadeh +4

Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well…

cond-mat.mtrl-sci2022★ 128 cited

Angle-resolved photoemission spectroscopy

Hongyun Zhang, Tommaso Pincelli, Chris Jozwiak +4

For solid-state materials, the electronic structure, E(k), is critical in determining a crystal's physical properties. By experimentally detecting the electronic structure, the fun…

cond-mat.mtrl-sci2022★ 8 cited

Advancing descriptor search in materials science: feature engineering and selection strategies

Benedikt Hoock, Santiago Rigamonti, Claudia Draxl

A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understan…

cond-mat.mtrl-sci2022★ 1 cited

Coherent Light Control of a Metastable Hidden Phase

J. Maklar, S. Dong, J. Sarkar +13

Metastable phases present a promising route to expand the functionality of complex materials. Of particular interest are light-induced metastable phases that are inaccessible under…

cond-mat.mtrl-sci2022

Relaxation of photo-excited hot carriers beyond multi-temperature models: General theory description verified by experiments on Pb/Si(111)

Peter Kratzer, Laurenz Rettig, Irina Yu. Sklyadneva +2

The equilibration of electronic carriers in metals after excitation by an ultra-short laser pulse provides an important class of non-equilibrium phenomena in metals and allows meas…

cond-mat.mtrl-sci2022★ 252 cited

FAIR data enabling new horizons for materials research

Matthias Scheffler, Martin Aeschlimann, Martin Albrecht +11

The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors su…

cond-mat.mtrl-sci2022★ 6 cited

Insights on the variability of Cu filament formation in the SiO2 electrolyte of quantized-conductance conductive bridge random access memory devices

Florian Maudet, Veeresh Deshpande, Catherine Dubourdieu

Conductive bridge random access memory devices such as Cu/SiO2/W are promising candidates for applications in neuromorphic computing due to their fast, low-voltage switching, multi…

cond-mat.mtrl-sci2022★ 14 cited

Field-induced ultrafast modulation of Rashba coupling at room temperature in ferroelectric -GeTe(111)

Geoffroy Kremer, Julian Maklar, Laurent Nicolaï +11

Rashba materials have appeared as an ideal playground for spin-to-charge conversion in prototype spintronics devices. Among them, -GeTe(111) is a non-centrosymmetric ferroelectr…

cond-mat.mtrl-sci2022★ 68 cited

Orbital-resolved Observation of Singlet Fission

Alexander Neef, Samuel Beaulieu, Sebastian Hammer +8

Singlet fission may boost photovoltaic efficiency [by transforming a singlet exciton into two triplet excitons and thereby doubling the number of excited charge carriers. The prima…

cond-mat.mtrl-sci2022★ 34 cited

Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites

Lucas Foppa, Thomas A. R. Purcell, Sergey V. Levchenko +2

Symbolic regression identifies key physical parameters describing materials properties by uncovering correlations as nonlinear analytical expressions. However, the pool of expressi…

cond-mat.mtrl-sci2022★ 12 cited

Ab initio approach for thermodynamic surface phases with full consideration of anharmonic effects -- the example of hydrogen at Si(100)

Yuanyuan Zhou, Chunye Zhu, Matthias Scheffler +1

A reliable description of surfaces structures in a reactive environment is crucial to understand materials functions. We present a first-principles theory of replica-exchange grand…