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

2.4k citations

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

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Showing 2025 · physics.chem-phShow all

4 papers · 2 filters

physics.chem-ph2025★ 4 cited

Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion Imaging

Xiang Li, Till Jahnke, Rebecca Boll +12

Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding an…

physics.chem-ph2025

Photoelectron Spectroscopy and Circular Dichroism of an Open-Shell Organometallic Camphor Complex

Viktoria Brandt, Michele Pugini, Nikolas Kaltsoyannis +4

We present an investigation of one-photon valence-shell photoelectron spectroscopy and photoelectron circular dichroism (PECD) for the chiral molecule (1R,4R)-3-(heptafluorobutyryl…

physics.chem-ph2025★ 4 cited

On Boltzmann Averaging in Ab Initio Thermodynamics

Hendrik H. Heenen, Karsten Reuter

Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environm…

physics.chem-ph2025★ 1 cited

Intermolecular Radiative Decay: A non-local decay mechanism providing an insider's view of the solvation shell

Johan Söderström, Lucas M. Cornetta, Victor Ekholm +21

Aqueous solutions are crucial in chemistry, biology, environmental science, and technology. The chemistry of solutes is influenced by the surrounding solvation shell of water molec…