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

2.4k citations

Showing 2021 · cond-mat.mtrl-sciShow all

21 papers · 2 filters

cond-mat.mtrl-sci2021★ 40 cited

Probing the energy conversion pathways between light, carriers and lattice in real time with attosecond core-level spectroscopy

T. P. H. Sidiropoulos, N. Di Palo, D. E. Rivas +16

Detection of the energy conversion pathways, between photons, charge carriers, and the lattice is of fundamental importance to understand fundamental physics and to advance materia…

cond-mat.mtrl-sci2021★ 18 cited

Intrinsic energy flow in laser-excited 3 ferromagnets

Daniela Zahn, Florian Jakobs, Hélène Seiler +6

Ultrafast magnetization dynamics are governed by energy flow between electronic, magnetic, and lattice degrees of freedom. A quantitative understanding of these dynamics must be ba…

cond-mat.mtrl-sci2021★ 28 cited

Photoinduced ultrafast transition of the local correlated structure in chalcogenide phase-change materials

Yingpeng Qi, Nianke Chen, Thomas Vasileiadis +4

Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and al…

cond-mat.mtrl-sci2021★ 19 cited

Trends in atomistic simulation software usage

Leopold Talirz, Luca M. Ghiringhelli, Berend Smit

Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continu…

cond-mat.mtrl-sci2021

Excited-state band structure mapping

M. Puppin, C. W. Nicholson, C. Monney +10

Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it r…

cond-mat.mtrl-sci2021★ 25 cited

Exchange scaling of ultrafast angular momentum transfer in 4 antiferromagnets

Y. W. Windsor, S-E. Lee, D. Zahn +11

Ultrafast manipulation of the magnetic state of matter bears great potential for future information technologies. While demagnetisation in ferromagnets is governed by dissipation o…

cond-mat.mtrl-sci2021★ 13 cited

Coherent Modulation of Quasiparticle Scattering Rates in a Photoexcited Charge-Density-Wave System

J. Maklar, M. Schüler, Y. W. Windsor +8

We present a complementary experimental and theoretical investigation of relaxation dynamics in the charge-density-wave (CDW) system TbTe after ultrafast optical excitation. Us…

cond-mat.mtrl-sci2021★ 21 cited

Order from a mess: the growth of 5-armchair graphene nanoribbons

Alejandro Berdonces-Layunta, Fabian Schulz, Fernando Aguilar-Galindo +6

The advent of on-surface chemistry under vacuum has vastly increased our capabilities to synthesize carbon-nanomaterials with atomic precision. Among the types of target structures…

cond-mat.mtrl-sci2021★ 18 cited

Traversing double-well potential energy surfaces: photoinduced concurrent intralayer and interlayer structural transitions in XTe2 (X=Mo, W)

Yingpeng Qi, Mengxue Guan, Daniela Zahn +6

Manipulating crystal structure and the corresponding electronic properties in quantum materials provides opportunities for the exploration of exotic physics and practical applicati…

cond-mat.mtrl-sci2021★ 23 cited

A consistent picture of excitations in cubic BaSnO revealed by combining theory and experiment

Wahib Aggoune, Alberto Eljarrat, Dmitrii Nabok +6

Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at ro…

cond-mat.mtrl-sci2021★ 2 cited

Interpretability of machine-learning models in physical sciences

Luca M. Ghiringhelli

In machine learning (ML), it is in general challenging to provide a detailed explanation on how a trained model arrives at its prediction. Thus, usually we are left with a black-bo…

cond-mat.mtrl-sci2021★ 2 cited

Learning Rules for Materials Properties and Functions

Mario Boley, Matthias Scheffler

In materials science and engineering, one is typically searching for materials that exhibit exceptional performance for a certain function, and the number of these materials is ext…

cond-mat.mtrl-sci2021★ 26 cited

Polarization-Resolved Extreme Ultraviolet Second Harmonic Generation from LiNbO

Can B. Uzundal, Sasawat Jamnuch, Emma Berger +17

Second harmonic generation (SHG) spectroscopy ubiquitously enables the investigation of surface chemistry, interfacial chemistry as well as symmetry properties in solids. Polarizat…

cond-mat.mtrl-sci2021★ 28 cited

Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials

Marios Zacharias, Hélène Seiler, Fabio Caruso +4

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal non-equilibrium dynamics of crystal lattice vibrations with full mome…

cond-mat.mtrl-sci2021

Scalable multicomponent spectral analysis for high-throughput data annotation

Rui Patrick Xian, Ralph Ernstorfer, Philipp Michael Pelz

Orchestrating parametric fitting of multicomponent spectra at scale is an essential yet underappreciated task in high-throughput quantification of materials and chemical compositio…

cond-mat.mtrl-sci2021★ 13 cited

Interface between graphene and liquid Cu from molecular dynamics simulations

Juan Santiago Cingolani, Martin Deimel, Simone Köcher +3

Controllable synthesis of defect-free graphene is crucial for applications since the properties of graphene are highly sensitive to any deviations from the crystalline lattice. We…

cond-mat.mtrl-sci2021★ 33 cited

Polarization-Modulated Angle-Resolved Photoemission Spectroscopy: Towards Circular Dichroism without Circular Photons and Bloch Wavefunction Reconstruction

Michael Schüler, Tommaso Pincelli, Shuo Dong +5

Angle-resolved photoemission spectroscopy (ARPES) is the most powerful technique to investigate the electronic band structure of crystalline solids. To completely characterize the…

cond-mat.mtrl-sci2021★ 28 cited

Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids

Marios Zacharias, Hélène Seiler, Fabio Caruso +4

Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitativ…

cond-mat.mtrl-sci2021★ 1 cited

Robust recognition and exploratory analysis of crystal structures via Bayesian deep learning

Andreas Leitherer, Angelo Ziletti, Luca M. Ghiringhelli

Due to their ability to recognize complex patterns, neural networks can drive a paradigm shift in the analysis of materials science data. Here, we introduce ARISE, a crystal-struct…

cond-mat.mtrl-sci2021★ 107 cited

OPTIMADE, an API for exchanging materials data

Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53

The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…

cond-mat.mtrl-sci2021★ 124 cited

Machine Learning on Neutron and X-Ray Scattering

Zhantao Chen, Nina Andrejevic, Nathan Drucker +8

Neutron and X-ray scattering represent two state-of-the-art materials characterization techniques that measure materials' structural and dynamical properties with high precision. T…