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

2.4k citations

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20 papers · 1 filter

cond-mat.str-el2024★ 11 cited

Bilayer orthogonal ferromagnetism in CrTe-based van der Waals system

Chiara Bigi, Cyriack Jego, Vincent Polewczyk +19

Systems with pronounced spin anisotropy play a pivotal role in advancing magnetization switching and spin-wave generation mechanisms, which are fundamental for spintronic technolog…

cond-mat.mtrl-sci2024★ 1 cited

Anomalous frequency scaling of acoustic phonon damping in nickel cavities fabricated by ps-laser delamination

Alba Viejo-Rodríguez, Andrea Rossetti, Marco Gandolfi +9

Single-shot picosecond (ps) laser induced delamination allows for the direct generation of suspended membranes from a continuous metallic film, offering a promising platform for co…

physics.chem-ph2024★ 5 cited

Photoelectron Circular Dichroism of Aqueous-Phase Alanine

Dominik Stemer, Stephan Thürmer, Florian Trinter +9

Amino acids and other small chiral molecules play key roles in biochemistry. However, in order to understand how these molecules behave in vivo, it is necessary to study them under…

physics.chem-ph2024★ 2 cited

Observation of a core-excited dipole-bound state 1 eV above the electron detachment threshold in cryogenically cooled acetylacetonate

Rafael A Jara-Toro, Martín Taccone, Jordan Dezalay +3

Dipole-bound states in anions exist when a polar neutral core binds an electron in a diffuse orbital through charge--dipole interaction. Electronically excited polar neutral cores…

physics.atom-ph2024★ 9 cited

Role of the Coulomb Potential in Compton Scattering

N. Melzer, M. Kircher, A. Pier +18

We report a fully differential study of ionization of the Ne L-shell by Compton scattering of 20 keV photons. We find two physical mechanisms which modify the Compton-electron emis…

physics.optics2024★ 9 cited

Picocavity-Enhanced Raman Spectroscopy of Physisorbed H and D Molecules

Akitoshi Shiotari, Shuyi Liu, George Trenins +4

We report on tip-enhanced Raman spectroscopy of H2 and D2 molecules physisorbed within a plasmonic picocavity at 10 K. The intense Raman peaks resulting from the rotational and vib…

cond-mat.str-el2024

Pomeranchuk instability from electronic correlations in CsTiBi kagome metal

Chiara Bigi, Matteo Dürrnagel, Lennart Klebl +19

Among many-body instabilities in correlated quantum systems, electronic nematicity, defined by the spontaneous breaking of rotational symmetry, has emerged as a critical phenomenon…

physics.optics2024★ 19 cited

Scattering near-field optical microscopy at 1-nm resolution using ultralow tip oscillation amplitudes

Akitoshi Shiotari, Jun Nishida, Adnan Hammud +4

Scattering-type scanning near-field optical microscopy (s-SNOM) allows for the observation of the optical response of material surfaces with a resolution far below the diffraction…

cond-mat.mtrl-sci2024

Bonding states underpinning structural transitions in IrTe observed with micro-ARPES

C. W. Nicholson, M. D. Watson, A. Pulkkinen +6

Competing interactions in low-dimensional materials can produce nearly degenerate electronic and structural phases. We investigate the staircase of structural phase transitions in…

cond-mat.mtrl-sci2024★ 8 cited

Decoupling Many-Body Interactions in CeO2 (111) Oxygen Vacancy Structure: Insights from Machine-Learning and Cluster Expansion

Yujing Zhang, Zhong-Kang Han, Beien Zhu +7

Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses…

physics.optics2024

Sum-Frequency Generation Spectro-Microscopy in the Reststrahlen Band of Wurtzite-type Aluminum Nitride

Dorothée S. Mader, Richarda Niemann, Martin Wolf +2

Nonlinear-optical microscopy and spectroscopy provide detailed spatial and spectroscopic contrast, specifically sensitive to structural symmetry and order. Ferroics, in particular,…

astro-ph.SR2024

Metal monoxide abundances as a function of the C/O ratio

Gerard Meijer, Gert von Helden

The diatomic metal monoxides whose optical spectra define the classification of stars on the asymptotic giant branch (AGB), that is, TiO, YO, ZrO, and LaO, have the unusual propert…

cond-mat.mtrl-sci2024★ 2 cited

Element-specific ultrafast lattice dynamics in monolayer WSe2

H. Jung, S. Dong, D. Zahn +8

We study monolayer WSe2 using ultrafast electron diffraction. We introduce an approach to quantitatively extract atomic-site-specific information, providing an element-specific vie…

physics.optics2024★ 6 cited

Rotating spintronic terahertz emitter optimized for microjoule pump-pulse energies and megahertz repetition rates

Alkisti Vaitsi, Vivien Sleziona, Luis E. Parra López +7

Spintronic terahertz emitters (STEs) are powerful sources of ultra-broadband single-cycle terahertz (THz) field transients. They work with any pump wavelength, and their polarity a…

cond-mat.mes-hall2024★ 12 cited

Coherent Modulation of Two-Dimensional Moiré States with On-Chip THz Waves

Yiliu Li, Eric A. Arsenault, Birui Yang +11

Van der Waals (vdW) structures of two-dimensional materials host a broad range of physical phenomena. New opportunities arise if different functional layers may be remotely modulat…

cond-mat.mtrl-sci2024★ 40 cited

Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms

Sebastian Kokott, Florian Merz, Yi Yao +6

Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…

physics.optics2024★ 25 cited

Unidirectional Ray Polaritons in Twisted Asymmetric Stacks

J. Álvarez-Cuervo, M. Obst, S. Dixit +25

The vast repository of van der Waals (vdW) materials supporting polaritons offers numerous possibilities to tailor electromagnetic waves at the nanoscale. The development of twisto…

physics.ins-det2024★ 5 cited

NOMAD CAMELS: Configurable Application for Measurements, Experiments and Laboratory Systems

Alexander D. Fuchs, Johannes A. F. Lehmeyer, Heinz Junkes +2

NOMAD CAMELS (short: CAMELS) is a configurable, open-source measurement software that records fully self-describing experimental data. It has its origins in the field of experiment…

physics.atom-ph2024★ 5 cited

Understanding inner-shell excitations in molecules through spectroscopy of the 4f hole states of YbF

S. Popa, S. Schaller, A. Fielicke +4

Molecules containing a lanthanide atom have sets of electronic states arising from excitation of an inner-shell electron. These states have received little attention, but are thoug…

physics.chem-ph2024★ 7 cited

Radiationless decay spectrum of O 1s double core holes in liquid water

Florian Trinter, Ludger Inhester, Ralph Püttner +7

We present a combined experimental and theoretical investigation of the radiationless decay spectrum of an O 1s double core hole in liquid water. Our experiments were carried out u…