List of works - Martin Kleinschmidt

Assessment of Interstate Spin-Orbit Couplings from Linear Response Amplitudes

scientific article published on 3 January 2017

Calculating electron paramagnetic resonance g-matrices for triplet state molecules from multireference spin-orbit configuration interaction wave functions

scientific article published on 01 April 2009

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

article published in 2003

Efficient generation of matrix elements for one-electron spin–orbit operators

Electronic coherence provides a direct proof for energy-level crossing in photoexcited lutein and beta-carotene

scientific article published on 3 September 2009

Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes

scholarly article in European Physical Journal D, vol. 20 no. 3, September 2002

Electronic excitation spectra and singlet–triplet coupling in psoralen and its sulfur and selenium analogs

article published in 2004

Excited states of thiophene: ring opening as deactivation mechanism

scientific article published on 28 September 2007

Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ2 Values

article

Impact of fluorination on the photophysics of the flavin chromophore: a quantum chemical perspective

scientific article published on 01 May 2019

In search of the dark state of 5-methyl-2-hydroxypyrimidine using a numerical DFT/MRCI gradient

Intersystem-crossing and phosphorescence rates in fac-Ir(III)(ppy)3: a theoretical study involving multi-reference configuration interaction wavefunctions

scientific article published in March 2015

Kramers-Type Splitting in the X2Π and a4Σ− States of CH and CD Calculated in a Hund's Case (a) Basis

On the Photophysics of 1,6-Diphenyl-1,3,5-Hexatriene Isomers and Rotamers

scientific article published on 06 April 2011

On the performance of DFT/MRCI-R and MR-MP2 in spin–orbit coupling calculations on diatomics and polyatomic organic molecules

On the photophysics of four heteroleptic iridium(III) phenylpyridyl complexes investigated by relativistic multi-configuration methods

scholarly article by Adrian Heil et al published 15 September 2015 in Molecular Physics

Parallel multireference configuration interaction calculations on mini-beta-carotenes and beta-carotene

scientific article published in January 2009

Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods

scientific article published on 18 July 2016

Quantum Chemical Investigation of Spin-Forbidden Transitions in Dithiosuccinimide

scientific article published in 2003

Quantum-Chemical Studies on Excitation Energy Transfer Processes in BODIPY-Based Donor-Acceptor Systems

scientific article published on 10 August 2015

Redesign of the DFT/MRCI Hamiltonian

scientific article published in January 2016

SPOCK.CI: A multireference spin-orbit configuration interaction method for large molecules

scientific article published on 01 March 2006

Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene

scientific article

Spin–orbit coupling in keto-porphyrins

The photophysics of 7H-adenine: A quantum chemical investigation including spin–orbit effects

Thioxanthone: on the shape of the first absorption band

scientific article published on 7 July 2010

Visible Light-Induced Homolytic Cleavage of Perfluoroalkyl Iodides Mediated by Phosphines

scientific article published on 01 April 2020

List of works by Martin Kleinschmidt