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The Journal of Chemical Physics|November 1, 2023
Learning from the 4-(dimethylamino)benzonitrile twist: Two-parameter range-separated local hybrid functional with high accuracy for triplet and charge-transfer excitationsRobin Grotjahn
Journal of Chemical Theory and Computation|July 3, 2023
Gauge-Invariant Excited-State Linear and Quadratic Response Properties within the Meta-Generalized Gradient ApproximationRobin Grotjahn, Filipp Furche
The Journal of Physical Chemistry. A|August 9, 2021
Reliable TDDFT Protocol Based on a Local Hybrid Functional for the Prediction of Vibronic Phosphorescence Spectra Applied to Tris(2,2'-bipyridine)-Metal ComplexesRobin Grotjahn, Martin Kaupp
The Journal of Chemical Physics|October 2, 2021
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?Robin Grotjahn, Martin Kaupp
Journal of Chemical Theory and Computation|July 24, 2020
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic SpectraRobin Grotjahn, Martin Kaupp
The Journal of Physical Chemistry Letters|June 13, 2024
Comment on: "Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation"Robin Grotjahn, Filipp Furche
Journal of Chemical Theory and Computation|August 30, 2019
Development and Implementation of Excited-State Gradients for Local Hybrid FunctionalsRobin Grotjahn, Filipp Furche, Martin Kaupp
The Journal of Chemical Physics|September 22, 2022
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximationsRobin Grotjahn, Filipp Furche, Martin Kaupp
Dalton Transactions (Cambridge, England : 2003)|November 28, 2023
A DFT perspective on organometallic lanthanide chemistryAhmadreza Rajabi, Robin Grotjahn, Dmitrij Rappoport, et al.
Journal of Chemical Theory and Computation|January 10, 2023
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited StatesSusanne Fürst, Matthias Haasler, Robin Grotjahn, et al.
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