Journal of Chemical Physics

Journal Abbreviation: J CHEM PHYS
ISSN: 0021-9606
eISSN: 1089-7690
Publisher: AIP Publishing

Publications (224)

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Unpublished / Preprint

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Spin-orbit coupling corrections for the GFN-xTB method (2023) Jha G, Heine T Journal article Geometries and vibrational frequencies with Kohn-Sham methods using σ -functionals for the correlation energy (2023) Neiß C, Fauser S, Görling A Journal article A specific MNDO parameterization for water (2023) Hennemann M, Clark T Journal article Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study (2022) Ghosh A, Jana S, Rauch T, Tran F, Marques MA, Botti S, Constantin LA, et al. Journal article Scaled σ -functionals for the Kohn-Sham correlation energy with scaling functions from the homogeneous electron gas (2022) Erhard J, Fauser S, Trushin E, Görling A Journal article The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules (2022) Geyer M, Gutierrez R, Mujica V, Silva JFR, Dianat A, Cuniberti G Journal article Numerically stable inversion approach to construct Kohn-Sham potentials for given electron densities within a Gaussian basis set framework (2022) Erhard J, Trushin E, Görling A Journal article High-resolution vibronic spectroscopy of a single molecule embedded in a crystal (2022) Zirkelbach J, Mirzaei M, Deperasińska I, Kozankiewicz B, Gurlek B, Shkarin A, Utikal T, et al. Journal article Excitation localization in a trimeric perylenediimide macrocycle: Synthesis, theory, and single molecule spectroscopy (2022) Hauschildt SJ, Wu Z, Uersfeld D, Schmid P, Goetz C, Engel V, Engels B, et al. Journal article Comment on "Communication: Is directed percolation in colloid-polymer mixtures linked to dynamic arrest?' (2022) Schmiedeberg M Journal article, other