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

2.4k citations

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11 papers · 1 filter

physics.atom-ph2026

The influence of the binding energy on Compton-scattering-driven ionization

N. Melzer, M. Kircher, G. Kastirke +31

We present a comprehensive study of Compton scattering of 20 keV photons by bound electrons over a wide range of binding energies (Ne 2p, Ne 2s, C 1s, O 1s, and Ne 1s orbitals). In…

physics.chem-ph2026

Photoinduced enhancement of chemical shift sensitivity to local vibrations

Ana Martínez Gutiérrez, Oliver Alexander, Pablo Estévez Alonso +26

The advent of novel free-electron laser sources enabling time-resolved x-ray photoelectron spectroscopy (tr-XPS) provides a unique opportunity to monitor local chemical environment…

cond-mat.mtrl-sci2026

Physics-informed time-series forecasting of perovskite photoluminescence stability

Alexander Wieczorek, Manuel Kober-Czerny, Fábio Lopes +5

Accelerated ageing using elevated temperatures and illumination is one of the most common methods to rapidly study the stability of novel semiconductor materials. However, as the p…

cond-mat.mes-hall2026

Nanoscale Confinement Enhances Ultrafast Demagnetization

Yoav William Windsor, Tobias Lojewski, Moumita Kundu +21

Nanoscale miniaturization has revolutionized the field of spintronics by enabling exponential growth in areal bit density. A similar leap is also expected in device speeds through…

physics.optics2026

Ultrafast Nano-Imaging and Optical Control of Hyperbolic Phonon Polaritons at hBN/WS Heterojunctions

Kazuki Kamada, Keisuke Shinokita, Fanyu Zeng +7

Manipulating nanoscale light-matter interactions on ultrafast time scales is indispensable for future polaritonic devices. Hyperbolic phonon polaritons (HPhPs) in van der Waals mat…

physics.chem-ph2026

Controlling isomer population using a dual-oscillator infrared free-electron laser

América Y. Torres-Boy, Anoushka Ghosh, Myles B. T. Osenton +8

We report on the control and characterization of the isomer population of ions inside superfluid helium nanodroplets, using two-color operation of a dual-oscillator infrared free-e…

cond-mat.mtrl-sci2026

All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework

Bohan Jia, Min-Ye Zhang, Ziqing Guan +2

We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals…

cond-mat.mtrl-sci2026★ 1 cited

Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework

Min-Ye Zhang, Peize Lin, Rong Shi +1

The many-body perturbation theory within the approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-sc…

quant-ph2026

Emergence of a Luttinger Liquid Phase in an Array of Chiral Molecules

Muhammad Arsalan Ali Akbar, Bretislav Friedrich, Sabre Kais

We propose a robust platform for simulating chiral quantum magnetism using linear arrays of trapped asymmetric top molecules, specifically 1,2-propanediol ($\mathrm{C_{3}H_{8}O_{2}…

physics.chem-ph2026

Probing the structure of cyclic hydrocarbon molecules with X-ray-induced Coulomb explosion imaging

Kurtis D. Borne, Rebecca Boll, Thomas M. Baumann +27

Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid mult…

cond-mat.mtrl-sci2026

Discontinuous character of the ultrafast exciton Mott transition in monolayer WS

Subhadra Mohapatra, Samuel Palato, Nicholas Olsen +2

There are conflicting predictions and reports on the character of the exciton Mott transition (EMT) in monolayer transition metal dichalcogenides. It could be either a discontinuou…