347 citations
- Argonne National LaboratoryUS1 paper
- Astronomical Institute of the Slovak Academy of SciencesSK1 paper
- Beijing Jiaotong UniversityCN1 paper
- Brookhaven CollegeUS1 paper
- Centre National de la Recherche ScientifiqueFR1 paper
- College of the SiskiyousUS1 paper
- Czech Academy of Sciences, Astronomical InstituteCZ1 paper
- ESI Group (France)FR1 paper
- Fermi National Accelerator LaboratoryUS1 paper
- Google (United States)US1 paper
- IHS Markit (United States)US1 paper
- Institut de Mathématiques de BordeauxFR1 paper
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physics.chem-ph2021★ 347 cited
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects
Oliver T. Unke, Stefan Chmiela, Michael Gastegger +3
Machine-learned force fields (ML-FFs) combine the accuracy of ab initio methods with the efficiency of conventional force fields. However, current ML-FFs typically ignore electroni…
physics.chem-ph2012★ 7 cited
DFT Calculations as a Tool to Analyse Quadrupole Splittings of Spin Crossover Fe(II) complexes
Juliusz Adam Wolny, Hauke Paulsen, Heiner Winkler +2
Density functional methods have been applied to calculate the quadrupole splitting of a series of iron(II) spin crossover complexes. Experimental and calculated values are in reaso…