Publications
2012 - 2015:
- D. Kröner, T. Gaebel, Circular dichroism in mass spectrometry: Quantum chemical investigations for the differences between (R)-3-Methylcyclopentanone and its cation, J. Phys. Chem. A , in press (2015). DOI:10.1021/acs.jpca.5b05247
- D. Kröner, Laser-driven electron dynamics for circular dichroism in mass spectrometry: From one-photon excitations to multiphoton ionization, Phys. Chem. Chem. Phys. 17, 19643-19655 (2015). DOI:10.1039/C5CP02193F
- C. Ehlert, D. Kröner, P. Saalfrank, A combined quantum chemical/molecular dynamics study of X-ray photoelectron spectra of polyvinyl alcohol using pentamer models, J. Electron. Spectrosc. Relat. Phenom. 199, 38-45 (2015). DOI:10.1016/j.elspec.2014.12.007
- J. P. Götze, D. Kröner, S. Banerjee, B. Karasulu, W. Thiel, Carotenoids as a shortcut for chlorophyll Soret-to-Q band energy flow, ChemPhysChem 15, 3392 (2014). DOI:10.1002/cphc.201402233
- D. Kröner, Analysis and Control of Light-Induced Processes in Molecules: Electron and Nuclear Quantum Dynamics for Aspects of Stereoisomerism and Spectroscopy, Habilitation thesis University of Potsdam, Germany (2014). URN:urn:nbn:de:kobv:517-opus-70477
- D. Kröner, S. Schimka, T. Klamroth, Laser control for coupled torsions in chiroptical switches: A combined quantum and classical dynamics approach, J. Phys. Chem. C 118, 1322-1331 (2014). DOI:10.1021/jp410342a
- S. Banerjee, D. Kröner, P. Saalfrank, Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to beta-carotene, J. Chem. Phys. 137, 22A534 (2012). DOI:10.1063/1.4748147
- B. Klaumünzer, D. Kröner, H. Lischka, P. Saalfrank, Non-adiabatic excited state dynamics of riboflavin after photoexcitation, Phys. Chem. Chem. Phys. 14, 8693-8702 (2012). DOI:10.1039/C2CP40978J
- D. Kröner, J. P. Götze, Modeling of a Violaxanthin-Chlorophyll b chromophore pair in its LHCII environment using CAM-B3LYP , J. Photochem. Photobiol. B: Biol. 109, 12-19 (2012). DOI:10.1016/j.jphotobiol.2011.12.007
2008 - 2011:
- D. Kröner, Chiral distinction by ultrashort laser pulses: Electron wavepacket dynamics incorporating magnetic interactions , J. Phys. Chem. A 115, 14510-14518 (2011). DOI:10.1021/jp207270s
- D. Kröner, H. Krüger, M. W. Thesen, Electronic Structure Calculations for Hole-transporting Triphenylamine Derivatives in Polymer Light-Emitting Diodes , Macromol. Theory Simul. 20, 790-805 (2011). DOI:10.1002/mats.201100016
- D. Kröner, C. Ehlert, P. Saalfrank, A. Holländer, Ab Initio Calculations for XPS Chemical Shifts of Poly(vinyl-trifluoroacetate) Using Trimer Models , Surf. Sci. 605, 1513-1521 (2011). DOI:10.1016/j.susc.2011.05.021
- P. Horsch, G. Urbasch, K.-M. Weitzel, D. Kröner, Circular dichroism in fs laser ionization - the role of laser pulse duration , Phys. Chem. Chem. Phys. 13, 2378-2386 (2011). DOI:10.1039/c0cp01903h
- B. Klaumünzer, D. Kröner, P. Saalfrank, (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution , J. Phys. Chem. B 114, 10826-10834 (2010). DOI:10.1021/jp100642c
- B. Klaumünzer, D. Kröner, N-Inversion in 2-azabicyclopentane derivatives: model simulations for a laser controlled molecular switch , New J. Chem. 33, 186-195 (2009). DOI:10.1039/b812319e
- D. Kröner, B. Klaumünzer, T. Klamroth, From stochastic pulse optimization to a stereoselective laser pulse sequence: Simulation of a chiroptical molecular switch mounted on adamantane , J. Phys. Chem. A 112, 9924-9935 (2008). DOI:10.1021/jp804352q
- T. Klamroth, D. Kröner, Stereoselective isomerization of an ensemble of adsorbed molecules with multiple orientations: Stochastic laser pulse optimization for selective switching between achiral and chiral atropisomers , J. Chem. Phys. 129, 234701 (2008). DOI:10.1063/1.3036927
- D. Kröner, S. Klinkusch, T. Klamroth, Enhanced photodesorption by vibrational pre-excitation: Quantum model simulations for Cs/Cu(111), Surf. Sci. 602, 3148-3152 (2008). DOI:10.1016/j.susc.2007.04.260
2004 - 2007:
- D. Kröner, B. Klaumünzer, Laser-operated chiral molecular switch: Quantum simulations for the controlled transformation between achiral and chiral atropisomers, Phys. Chem. Chem. Phys. 9, 5009-5017 (2007). DOI:10.1039/b705974d
- D. Kröner, B. Klaumünzer, Stereoselective laser pulse control of an axial chiral molecular model system supporting four stereoisomers, Chem. Phys. 338, 268-276 (2007). DOI:10.1016/j.chemphys.2007.04.010
- D. Kröner, T. Klamroth, M. Nest, P. Saalfrank, Laser-induced charge transfer and photodesorption of Cs @ Cu(111): Quantum dynamical model simulations, Appl. Phys. A 88, 535-546 (2007). DOI:10.1007/s00339-007-4071-0
- P. Saalfrank, M. Nest, I. Andrianov, T. Klamroth, D. Kröner, S. Beyvers, Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces and related phenomena, J. Phys.: Condens. Matter 18, S1425-S1459 (2006). DOI:10.1088/0953-8984/18/30/S05
- I. Mehdaoui, D. Kröner, M. Pykavy, H.-J. Freund, T. Klüner, Photo-induced desorption of NO from NiO(100): calculation of the four-dimensional potential energy surfaces and systematic wave packet studies, Phys. Chem. Chem. Phys. 8, 1584-1592 (2006). DOI:10.1039/b512778e
- T. Klamroth, D. Kröner, P. Saalfrank, Laser-driven coupled electron-nuclear dynamics: Quantum mechanical simulation of molecular photodesorption from metal films, Phys. Rev. B 72, 205407 (2005). DOI:10.1103/PhysRevB.72.205407
- D. Kröner, I. Mehdaoui, H.-J. Freund, T. Klüner, Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(100), Chem. Phys. Lett. 415, 150-154 (2005). DOI:10.1016/j.cplett.2005.08.124
- D. Kröner, and L. González, Optical Enantioselection in a random ensemble of unidirectionally oriented chiral olefins, Chem. Phys. 298, 55-63 (2004). DOI:10.1016/j.chemphys.2003.11.022
- * Y. Fujimura, L. González, D. Kröner, J. Manz, I. Mehdaoui, and B. Schmidt, Quantum ignition of a model chiral molecular rotor by means of IR + UV laser pulses, Chem. Phys. Lett. 386, 248-253 (2004). DOI:10.1016/j.cplett.2004.01.070
Chemical Science,
September 2007, Issue 9: Hands-on chiral switching,
Chem. Sci. 4,
C65 (2007), ISSN 1478-6524. www.rsc.org/chemicalscience
2000 - 2003:
- D. Kröner, Theory of selective preparation of enantiomers by laser pulses , Ph.D. thesis, Freie Universität Berlin (2003). www.diss.fu-berlin.de/2003/141
- D. Kröner, and L. González, Enantio-selective separation of axial chiral olefins by laser pulses using coupled torsion and pyramidalization motions, Phys. Chem. Chem. Phys. 5, 3933-3942 (2003). DOI:10.1039/b303891b
- D. Kröner, M. F. Shibl, and L. González, Asymmetric laser excitation in chiral molecules: Quantum simulations for a proposed experiment, Chem. Phys. Lett. 372, 242-248 (2003). DOI:10.1016/S0009-2614(03)00407-X
- * K. Hoki, D. Kröner, and J. Manz, From an oriented racemate via torsionally or electronically excited states to pure enantiomers: Design of pump-dump laser pulses, in Femtochemistry and Femtobiology: Ultrafast Dynamics in Molecular Sciences, edited by A. Douhal and J. Santamaria, World Scientific, Singapore, pp. 337-353 (2002). ISBN 981-02-4866-0
- * N. Doslic, Y. Fujimura, L. González, K. Hoki, D. Kröner, O. Kühn, J. Manz, and Y. Ohtsuki, Quantum control of ultrafast laser-driven isomerization reactions: Proton transfer and selective preparation of enantiomers, in Femtochemistry, edited by F. C. de Schryver, S. de Feyter, and G. Schweitzer, Wiley-VCH, Weinheim, pp. 189-198 (2001). ISBN 3-527-30259-X
- L. González, D. Kröner, and I. R. Solá, Separation of enantiomers by UV laser pulses. Simulations for H2POSH: pi-pulses vs. adiabatic transitions, J. Chem. Phys. 115, 2519-2529 (2001). DOI:10.1063/1.1384871
- * K. Hoki, D. Kröner, and J. Manz, Selective preparation of enantiomers from a racemate by laser pulses: model simulation for aligned atropisomers with coupled rotations and torsions, Chem. Phys. 267, 59-79 (2001). DOI:10.1016/S0301-0104(01)00264-6
- A. Leal, D. Kröner, and L. González, Isotopic effects on the control of molecular handedness of H2POSH by ultrashort laser pulses, Eur. Phys. J. D 14, 185-190 (2001). DOI:10.1007/s100530170216
- * Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, and Y. Ohtsuki, From a Racemate to a Pure Enantiomer by Laser Pulses: Quantum Model Simulation for H2POSH, Angew. Chem. Int. Ed. 39, 4586-4588 (2000). DOI:10.1002/1521-3773(20001215)39:24<4586::AID-ANIE4586>3.0.CO;2-H;
- * L. González, K. Hoki, D. Kröner, A. S. Leal, J. Manz, and Y. Ohtsuki, Selective preparation of enantiomers by laser pulses: From optimal control to specific pump and dump transitions, J. Chem. Phys. 113, 11134-11142 (2000). DOI:10.1063/1.1310595
Angew. Chem. 112,
4785-4788
(2000).
DOI:10.1002/1521-3757(20001215)112:24<4785::AID-ANGE4785>3.0.CO;2-L
* Authors are given in alphabetic order.