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Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes.Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods.Thioxanthone: on the shape of the first absorption band.Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene.Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene.Excited states of thiophene: ring opening as deactivation mechanism.Quantum-Chemical Studies on Excitation Energy Transfer Processes in BODIPY-Based Donor-Acceptor Systems.Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions.Electronic coherence provides a direct proof for energy-level crossing in photoexcited lutein and beta-carotene.Redesign of the DFT/MRCI Hamiltonian.Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettesOn the performance of DFT/MRCI-R and MR-MP2 in spin–orbit coupling calculations on diatomics and polyatomic organic moleculesFailure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ2 ValuesOn the photophysics of four heteroleptic iridium(III) phenylpyridyl complexes investigated by relativistic multi-configuration methodsIn search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradientOn the Photophysics of 1,6-Diphenyl-1,3,5-Hexatriene Isomers and RotamersCalculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functionsSpin–orbit coupling in keto-porphyrinsThe photophysics of 7H-adenine: A quantum chemical investigation including spin–orbit effectsSPOCK.CI: A multireference spin-orbit configuration interaction method for large moleculesEfficient generation of matrix elements for one-electron spin–orbit operatorsElectronic excitation spectra and singlet–triplet coupling in psoralen and its sulfur and selenium analogsEfficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit methodQuantum Chemical Investigation of Spin-Forbidden Transitions in DithiosuccinimideElectronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexesKramers-Type Splitting in the X2Π and a4Σ− States of CH and CD Calculated in a Hund's Case (a) BasisVisible Light-Induced Homolytic Cleavage of Perfluoroalkyl Iodides Mediated by PhosphinesImpact of fluorination on the photophysics of the flavin chromophore: a quantum chemical perspective
P50
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P50
description
researcher ORCID ID = 0000-0002-7433-3938
@en
name
Martin Kleinschmidt
@ast
Martin Kleinschmidt
@en
Martin Kleinschmidt
@es
Martin Kleinschmidt
@nl
type
label
Martin Kleinschmidt
@ast
Martin Kleinschmidt
@en
Martin Kleinschmidt
@es
Martin Kleinschmidt
@nl
prefLabel
Martin Kleinschmidt
@ast
Martin Kleinschmidt
@en
Martin Kleinschmidt
@es
Martin Kleinschmidt
@nl
P31
P496
0000-0002-7433-3938