6.9k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR336 papers
- ETH ZurichCH215 papers
- Petersburg Nuclear Physics InstituteRU204 papers
- Massachusetts Institute of TechnologyUS182 papers
- European Organization for Nuclear ResearchCH168 papers
- Institut National de Physique Nucléaire et de Physique des ParticulesFR167 papers
- University of GenevaCH163 papers
- Hungarian Academy of SciencesHU159 papers
- California Institute of TechnologyUS145 papers
- Paul Scherrer InstituteCH143 papers
- University of BolognaIT143 papers
- University of MichiganUS143 papers
4 papers · 2 filters
Specific chemical reactivities of spatially separated 3-aminophenol conformers with cold Ca ions
Yuan-Pin Chang, Karol Długołęcki, Jochen Küpper +3
Many molecules exhibit multiple rotational isomers (conformers) that interconvert thermally and are difficult to isolate. Consequently, a precise characterization of their role in…
Fourier series of atomic radial distribution functions: A molecular fingerprint for machine learning models of quantum chemical properties
O. Anatole von Lilienfeld, Raghunathan Ramakrishnan, Matthias Rupp +1
We introduce a fingerprint representation of molecules based on a Fourier series of atomic radial distribution functions. This fingerprint is unique (except for chirality), continu…
Orbital-free Bond Breaking via Machine Learning
John C. Snyder, Matthias Rupp, Katja Hansen +3
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic…
Force correcting atom centered potentials for generalized gradient approximated density functional theory: Approaching hybrid functional accuracy for geometries and harmonic frequencies in small chlorofluorocarbons
O. Anatole von Lilienfeld
Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bond…