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

2.4k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

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Showing 2024 · cond-mat.mtrl-sciShow all

5 papers · 2 filters

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…

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…

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…

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…