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Publications of Potsdam group (since 2003, without P. Saalfrank)


  • [G83] M. Utecht, R. E. Palmer, T. Klamroth, Quantum chemical approach to atomic manipulation of chlorobenzene on the Si(111)-7x7 surface: resonance localization, vibrational activation and surface dynamics, Phys. Rev. Materials 1 026001 (2017), http://dx.doi.org/10.1103/PhysRevMaterials.1.026001 .
  • [G82]  P.A. Plötz, J. Megow, T. Niehaus and O. Kühn, Spectral Densities for Frenkel Exciton Dynamics in Molecular Crystals: A TD-DFTB Approach, J. Chem. Phys. 146, 084112-1-10 (2017).
  • [G81] Friedrich Maaß, Manuel Utecht, Stephan Stremlau, Marie Gille, Jutta Schwarz, Stefan Hecht, Tillmann Klamroth and Petra Tegeder, Electronic Structure Changes During the On-Surface Synthesis of Nitrogen-Doped Chevron-Shaped Graphene Nanoribbons, Phys. Rev. B 96, 045434- 1-7 (2017).
  • [G80] Ch. Ehlert and T. Klamroth, The Quest for Best Suited References for Configuration Interaction Singles Calculations of Core Excited States. J. Comput. Chem. 38, 116-126 (2017).


  • [G79] D. Dzhigaev, A. Shabalin, T. Stankevic, U. Lorenz, R.P. Kurta, F. Seiboth, J. Wallentin, A. Singer, S. Lazarev, O.M. Yefanov, M. Borgstrom, M.N. Strikanov, L. Samuelson, G. Falkenberg, C.G. Schroer, A. Mikkelsen, R. Feidenhans’l, I.A. Vartanyants, Bragg Coherent X-ray Diffractive Imaging of a Single Indium Phosphide Nanowire. J. Opt. 18, 064007 (2016).
  • [G78] G.K. Paramonov, O. Kuehn, A.D. Bandrauk, Shaped Post-field Electronic Oscillations in H+2 Excited by Two-cycle Laser Pulses: Three-Dimensional Non-Born-Oppenheimer Simulations. J. Phys. Chem. A 120, 3175-3185 (2016).
  • [G77] Ch. Friedl, T. Renger, H. v. Berlepsch, K. Ludwig, M. Schmidt am Busch and J. Megow, Structure Prediction of J-Aggregates from Cryo-TEM, Molecular Mechanics and Theory of Optical Spectra. J. Phys. Chem. C 120, 19416-19433 (2016).
  • [G76] J. Megow, Computing Dispersive, Polarizable, and Electrostatic Shifts of Excitation Energy in Supramolecular Systems: PTCDI Crystal. J. Chem. Phys. 145, 094109-1-9 (2016).
  • [G75] J. Megow, A. Kulesza und V. May, A Mixed Quantum-classical Description of Pheophorbide A Linear Spectra: Quantum-corrections of the Q(y)- and Q(x)-absorption Vibrational Satellites. Chem. Phys. Lett. 643, 61-65 (2016).
  • [G74] B. Schmidt, F. Wolf und C. Ehlert, Systematic Investigation into the Matsuda-Heck Reaction of α-Methylene Lactones: How Conformational Constraints Direct the β-H-Elimination Step. J. Org. Chem. 81, 11235-11249 (2016).
  • [G73] Paul M. Dietrich, Stephan Glamsch, Christopher Ehlert, Andreas Lippitz, Nora Kulak, Wolfgang E.S. Unger, Synchrotron-Radiation XPS Analysis of Ultra-thin Silane Films: Specifying the Organic Silicon, Applied Surface Science 363, 406-411 (2016).


  • [G72] Paul M. Dietrich, Cornelia Streeck, Stephan Glamsch, Christopher Ehlert , Andreas Lippitz,Andreas Nutsch, Nora Kulak, Burkhard Beckhoff, Wolfgang E.S. Unger, Quantification of Silane Molecules on Oxidized Silicon: Are there Options for a Traceable and Absolute Determination?, Analytical Chemistry 87, 10117-10124 (2015).
  • [G71] D. Kröner and T. Gaebel, Circular Dichroism in Mass Spectrometry: Quantum Chemical Investigations for the Differences between (R)-3-Methylcyclopentanone and Its Cation. J. Phys. Chem. A 119, 9167-9177 (2015).
  • [G70] D. Kröner, Laser-driven Electron Dynamics for Circular Dichroism in Mass Spectrometry: From One-photon Excitations to Multi-photon Ionization. Phys. Chem. Chem. Phys. 17, 19643-19655 (2015).
  • [G69] J. Megow, M.I.S. Roehr, M. Schmidt am Busch, T. Renger, R. Mitric, S. Kirstein, J.P. Rabe and V. May, Site Dependence of van der Waals Interaction Explains Exciton Spectra of Double-walled Tubular J-aggregates. Phys. Chem. Chem. Phys. 17, 6741-6747 (2015).
  • [G68] J. Megow, T. Körzdörfer, T. Renger, M. Sparenberg, S. Blumstengel, F. Henneberger and V. May Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site- Dependent van der Waals Interaction. J. Phys. Chem. C 119, 5747-5751 (2015).
  • [G67] J. Megow, T. Körzdörfer, T. Renger, M. Sparenberg, S. Blumstengel and V. May, Reply to “Coment on ‘Calculating Optical Absorption Spectra of Thin Polycrystalline Organic Films: Structural Disorder and Site-Dependent van der Waals Interaction’ ”. J. Phys. Chem. C 119, 18818-18820 (2015).
  • [G66] J. Megow, How Van der Waals Interactions Influence the Absorpti- on Spectra of Pheophorbide a Complexes: A Mixed Quantum-Classical Study. Chem. Phys. Chem. 16, 3101-3107 (2015).
  • [G65] E.A. Sulyanova, A. Shabalin,  A.V. Zozulya, J.-M. Meijer,  D. Dzhigaev,  O. Gorobtsov, R.P. Kurta, S. Lazarev,  U. Lorenz, A. Singer, O. Yefanov,  I. Zaluzhnyy,  I. Besedin,  M. Sprung,  A.V. Petukhov,  I.A. Vartanyants,  Structural Evolution of Colloidal Crystal Films in the Process of Melting Revealed by Bragg Peak Analysis. Langmuir 31, 5274-5283 (2015).
  • [G64] O. Yu Gorobtsov, U. Lorenz, N.M. Kabachnik and I.A. Vartanyants, Theoretical Study of Electronic Damage in Single-particle Imaging Experiments at X-ray Free-electron Lasers for Pulse Durations from 0.1 to 10 fs. Phys. Rev. E 91, 062712-1-13 (2015).
  • [G63] T. Plehn, D. Ziemann, J. Megow and V. May, Frenkel to Wannier-Mott Exciton Transition: Calculation of FRET Reates for a Tubular Dye Aggregate Coupled to a CdSe Nanocrystal. J. Phys. Chem. B 119, 7467-7472 (2015).


  • [G62] J.B. Schönborn and B. Hartke, Photochemical Dynamics of E-Methylfurylfulgide – Kinematic Effects on Photorelaxation Dynamics of Furylfulgides. Phys. Chem. Chem. Phys. 16, 2483-2490 (2014).
  • [G61] A.D. Bandrauk and G.K. Paramonov, Excitation of muonic molecules ddÎij and dtÎij by super-intense attosecond soft X-ray laser pulses: Shaped post-laser-pulse muonic oscillations and enhancement of nuclear fusion, Int. J. Mod. Phys. E 23, 1430014 (2014).
  • [G60] T. Plehn, J. Megow and V. May: Concerted charge and energy transfer processes in a highly flexible fullerene-dye system: a mixed quantum-classical study. Phys. Chem. Chem. Phys. 16, 12949-12958 (2014).
  • [G59] J.P. Goetze, D. Kröner, S. Banerjee, B. Karasulu and W. Thiel: Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow. Chem.Phys.Chem. 15, 3391-3400 (2014).
  • [G58] M. Utecht, T. Pan, T. Klamroth and R.E. Palmer, Quantum Chemical Cluster Models for Chemi- and Physisorption of Chlorobenzene on Si(111)-7x7. J. Phys. Chem. A 118, 6699-6704 (2014).
  • [G57] D. Kröner, S. Schimka and 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).
  • [G56] O. Tsendra, A.M. Scott, L. Gorb, A.D. Boese, F.C. Hill, M.M. Ilchenko and D. Leszczynska: Adsorption of Nitrogen-Containing Compounds on the (100) alpha-Quartz Surface: Ab Initio Cluster Approach. J. Phys. Chem. C 118, 3023-3034 (2014).
  • [G55] A. Winter, K. Thiel, A. Zabel, T. Klamroth, A. Poppl, A. Kelling, U. Schilde, A. Taubert and P. Strauch, Tetrahalidocuprates(II) - structure and EPR spectroscopy. Part 2: tetrachloridocuprates(II), New. J. Chem. 38, 1019-1030 (2014).
  • [G54] A.D. Boese: Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems. J. Chem. Theory Comput. 9, 4403-4413 (2013). Addendum: J. Chem. Theory Comput. 10, 893 (2014).


  • [G53]  S. Klinkusch and T. Klamroth: Simulations of pump-probe excitations of electronic wave packets for a large quasi-rigid molecular system by means of an extension to the time-dependent configuration interaction singles method. J. Theor. Comput. Chem. 12, 1350051-17 (2013).
  • [G52] E. Codorniu-Hernández, A. Daniel Boese and Peter G. Kusalik: The hemibond as an alternative condensed pahse structure for the hydroxyl radical. Can. J. Chem 91, 1-8 (2013).


  • [G51] J. Traeger, T. Klamroth, A. Kelling, S. Lubahn, E. Cleve, W. Mickler, M. Heydenreich, H. Müller and H.J. Holdt: Complexation of Palladium(II) with unsaturated diethers – a systematic development of highly selective ligands for solvent extraction. Eur. J. Inorg. Chem. 14, 2341-2352 (2012).
  • [G50] D. Kröner and J.P. Götze: Modeling of a violaxanthin-chlorophyll b chromophore pair in its LHCII envrionment using CAM-B3LYP. J.Photochem. Photobiol. B: Biology 109, 12-19 (2012).
  • [G49] J. Jankunas, R.N. Zare, F. Bouakline, S.C. Althorpe, D. Herráez-Aguilar and F.J. Aoiz: Seemingly anomalous angular distribution in H+D2 reactive scattering. Science 336, 1687-1690 (2012).
  • [G48] A. Kenfack, S. Banerjee and B. Paulus: Probing electron correlation in molecules via quantum fluxes. Phys. Rev. A 85, 032501-1-6 (2012).
  • [G47]  T. Schwarze, A. Kelling, H. Müller, M. Trautmann, T. Klamroth, O. Baumann, P. Strauch and H.J. Holdt: N-2-Pyridinylmethyl-N ’-arylmethyl-diaminomaleonitriles: New Highly Selective Chromogenic Chemodosimeters for Copper(II). Chem. Eur. J. 18, 10506-10510 (2012).


  • [G46] R. Farra, K. Thiel, A. Winter, T. Klamroth, A. Pöppl, A. Kelling, U. Schilde, A. Taubert and P. Strauch: Tetrahalidocuprates(II)-structure and EPR spectroscopy. Part 1: Tetrabromidocuprates(II). New J. Chem. 35, 2793-2803 (2011).
  • [G45] K. Thiel, T. Klamroth, P. Strauch and A. Taubert: On the interaction of ascorbic acid and the tetrachlorocuprate ion [CuCl4]2− in CuCl nanoplatelet formation from an ionic liquid precursor (ILP). Phys. Chem. Chem. Phys. 13, 13537-13543 (2011).
  • [G44] D. Kröner: Chiral Distinction by Ultrashort Laser Pulses: Electron Wavepacket Dyanmics Incorporating Magnetic Interactions. J. Phys. Chem. 115, 14510-14518 (2011).
  • [G43] D. Kröner, H. Krüger and W. Thesen: Electronic Structure Calculations for Hole-transportingTriphenylamine Derivatives in Polymer Light-Emitting Diodes. Macromol. Theory Simul. 20, 790-805 (2011).
  • [G42] S. Ast, H. Müller, R. Flehr, T. Klamroth, B. Walz and H.J. Holdt: High Na+ and K+-induced fluorescence enhancement of a π-conjugated phenylaza-18-crown-6-triazol-substituted coumarin fluoroionophore. Chem. Commun. 47, 4685-4687 (2011).
  • [G41] J.C. Tremblay: Laser control of molecular excitations in stochastic dissipative media. J. Chem. Phys. 134, 174111-1-16 (2011).
  • [G40] Ch. Huber and T. Klamroth: Explicitly Time-dependent Coupled Cluster Singles Doubles Calculations of Laser-driven Many-electron Dynamics. J. Chem. Phys. 134, 054113 (2011).
  • [G39] P. Horsch, G. Urbach, K.-M. Weitzel and D. Kröner: Circular Dichroism in Ion Yields Employing Femtosecond Laser Ionization – the Role of Laser Pulse Duration. Phys. Chem. Chem. Phys. 13, 2378-2386 (2011).
  • [G38] J. Hüge, J. Götze, D. Schwarz, H. Bauwe, M. Hagemann and J. Kopka: Modulation of the major paths of carbon in photoresiratory mutants of synechocystis. PLos ONE 6, e16278-1-12 (2011).
  • [G37] N. C.-M. Bartlett, J. Jankunas, T. Goswami, R. N. Zare, F. Bouakline and S. C. Althorpe: Differential cross sections for H+D2 → HD(v’=2,j’=0,3,6,9)+D at center-of-mass collision energies of 1.25, 1.61, and 1.97 eV. Phys. Chem. Chem. Phys. 13, 8175-8179 (2011).


  • [G36]  Foudhil Bouakline, Stuart C. Althorpe, Pascal Larregaray and Laurent Bonnet: Strong geometric-phase effects in the hydrogen-exchange reaction at high collision energies: II. Quasiclassical trajectory analysis. Mol. Phys. 108, 969-980 (2010).
  • [G35]  Serge Monturet, Maite Alducin und Nicolás Lorente: Role of molecular electronic structure in inelastic electron tunneling spectroscopy: O2 on Ag(110). Phys. Rev. B 82, 085447-1-10 (2010).
  • [G34]  F. Witzel, J. Götze and O. Ebenhöh: Slow deactivation of RuBisCo elucidated by mathematical models. FEBS Journal 277, 931-950 (2010). 


  • [G33] M. Nest: The Multi-Configuration Electron-Nuclear Dynamics Method. Chem. Phys. Lett. 472, 171-174 (2009).
  • [G32] F. Kraus, J.C. Aschenbrenner, T. Klamroth und N. Korber: The hydrogen polyphosphides P3H3− 2 and P3H3 2−: Synthesis and crystal structure of K3(P3 H2·2.3NH3, Rb3 (P3 H2 ·NH3 , [Rb(18-crown-6)]2(P3H3 )·7.5NH3 , and [Cs(18-crown-6)]2(P3 H3)·7NH3 . Inorg. Chem. 48, 1911-1919 (2009).
  • [G31] T. Klamroth and Mathias Nest, Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization. PCCP 11, 349-357 (2009).
  • [G30] B. Klaumünzer and D. Kröner, N-Inversion in 2-azabicyclopentane derivatives Model simulations for a laser controlled molecular switch. New. J. Chem. 33, 186-195 (2009).


  • [G29] T. Klamroth and 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, 234701-1-10 (2008).
  • [G28] D. Kröner, B. Klaumünzer, and 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).
  • [G27] R. Padmanaban and M. Nest, Origin of the electronic structure and time-dependent state averaging in the multi-configuration time-dependent Hartree-Fock approach to electron dynamics. Chem. Phys. Lett. 463, 263-266 (2008).
  • [G26]  M. Nest and B. Schäfer-Bung, Correlated dynmaics of electrons with reduced 2-electron density matrices. Phys. Rev. A 78, 012512-1-6 (2008).
  • [G25]  P. Krause and T. Klamroth, Dipole switching in large molecules described by explicitly Time-Dependent Configuration Interaction. J. Chem. Phys. 128, 23407-1-8 (2008)
  • [G24] G. Gordon, N. Erez, M. Nest, and G. Kurizki, Thermodynamic control by frequent quantum measurements. Nature 425, 724-727 (2008).
  • [G32] R. Vetter, Photodissociation of OBrO through the excited 2 2A”(1 2A2) electronic state: Theoretical prediction of the absorption cross-section. Chem. Phys. 343, 303-310 (2008).
  • [G22] B. Schäfer-Bung, The interplay of wave packet dephasing, optimization efficiency, and target state population in optimally controlled isotope selective photoionization. Chem. Phys. 342, 340-346 (2008).
  • [G21] F. Remacle, M. Nest, and R.D. Levine, Pump and probe ultrafast electron dynamics in LiH: A computational study. New J. Phys. 10, 025019-1-24 (2008).
  • [G20] D. Kröner, S. Klinkusch, and T. Klamroth. Enhanced photodesorption by vibrational pre-excitation: Quantum model simulations for Cs/Cu(111). Surf. Sci. 602, 3148-3152 (2008).


  • [G19] F. Remacle, M. Nest, and R.D. Levine: Laser steered ultrafast quantum dynamics of electrons in LiH. Phys. Rev. Lett. 99, 183902-1-4 (2007).
  • [G18] M. Nest and R. Kosloff: Quantum dynamical treatment of inelastic scattering of atoms at a surface at finite temperature: The Stochastic Thermal Wavefunction approach. J. Chem. Phys. 127, 134711-1-8 (2007).
  • [G17] T. Ritschel, P.J. Kuntz, and L. Zülicke: Structure and dynamics of cationic van-der-Waals clusters III. Binding and structure of ArnHCl+ clusters. Eur. Phys. J. D 44, 93-107 (2007).
  • [G16] D. Kröner and B. Klaumünzer: Laser-operated molecular switch: Quantum simulations for the control between achiral and chiral atropisomers. Phys. Chem. Chem. Phys. 9, 5009-5017 (2007).
  • [G15] D. Kröner and B. Klaumünzer: Stereo-selective laser pulse control of an axial chiral molecular model system supporting four stereo-isomers. Chem. Phys. 338, 268-276 (2007).
  • [G14] M. Nest: Determination of the electronic ground state of molecular systems with the multi-configuration time-dependent Hartree-Fock method. J. Theor. Comput. Chem. 6, 563-574 (2007).
  • [G13] T. Ritschel, Ch. Zuhrt, L. Zülicke, and P.J. Kuntz: Structure and dynamics of cationic van-der-Waals clusters II. Dynamics of protonated argon clusters. Eur. Phys. J. D 41, 127-141 (2007).


  • [G12] T. Klamroth: Optimal control of ultra-fast laser-driven many-electron dynamics in a polyatomic molecule: N-methyl-6-quinolone. J. Chem. Phys. 124, 144310-1-8 (2006).
  • [G11] M. Nest: Quantum carpets. Phys. Rev. A 73, 023613-1-6 (2006).
  • [G10] I. Mehdaoui, D. Kröner, M. Pykavy, H.-J. Freund, and T. Klüner: Photoinduced desorption of NO from NiO(100): Calculation of the four-dimensional potential energy surfaces and systematic wave packet studies. Phys. Chem. Chem. Phys. 13, 1584-1592 (2006).


  • [G9] T. Ritschel, P.J. Kuntz, and L. Zülicke: Structure and dynamics of cationic van-der-Waals clusters I. Binding and structure of protonated argon clusters. Eur. Phys. J. D 33, 421-432 (2005).
  • [G8] D. Kröner, I. Mehdaoui, H.-J. Freund, and T. Klüner: Three-dimensional ab initio simulation of laser-induced desorption of NO from NiO(100). Chem. Phys. Lett. 415, 150-154 (2005).
  • [G7] M. Nest and T. Klamroth: Correlated many electron dynamics: Application to inelastic scattering at a metal film. Phys. Rev. B 71, 012710 (2005).


  • [G6] Th. Ritschel, L. Zülicke, and P.J. Kuntz. Cationic van-der-Waals complexes: Theoretical study of Ar2H+ structure and stability. Z. Phys. Chem. 218, 377-389 (2004).
  • [G5] Ch. Huber and T. Klamroth: Simulation of two-photon-photoelectron spectra at a jellium-vacuum interface. Appl. Physics. A 81, 91 (2004).
  • [G4] C. Henkel, M. Nest, P. Domokos, and R. Folman: Optical discrimination between spatial decoherence and thermalization of a massive object. Phys. Rev. A. 70, 023810 (2004).


  • [G3] I. Burghardt, M. Nest, and G.A. Worth: Multiconfigurational system-bath dynamics using Gaussian wave packets: Energy relaxation and decoherence induced by a finite-dimensional bath. J. Chem. Phys. 119, 5364 (2003).
  • [G2] T. Klamroth: Laser-driven electron transfer through metal-insulator-metal contacts: Time-dependent configuration interaction singles calculation for a jellium model. Phys. Rev. B. 68, 245421-1-7 (2003).
  • [G1] M. Nest: Position dependence of the coupling strength in the Lindblad model of dissipation. Chem. Phys. Lett. 379, 113-118 (2003).


  • M. Nest, in “Multidimensional Quantum Dynamics”, H.-D. Meyer, F. Gatti, G. Worth (eds.), chapter 22, Open System Quantum Dynamics with Discretized Environments, p. 293-309, Wiley-VCH (2009).
  • R. Martinazzo, I. Burghardt, F. Martelli, and M. Nest: Local Coherent-State Approximation to System-Bath Quantum Dynamics. D. Shalashilin und M.P. de Miranda (eds.), CCP6 Daresbury (2009), ISBN 978-0-9545289-8-0.