Prof. Dr. Tillmann Klamroth
Universität Potsdam
Institute of Chemistry
Karl-Liebknecht-Str. 24/25, Haus 25, Office D2.10
D-14476 Potsdam-Golm
Germany

Tel.: +49 (0)331-977-5237
Fax: +49 (0)331-977-5058

email: klamroth(at)uni-potsdam.de
T. Klamroth

Research Topics

Curriculum Vitae

Publications

Research Topics


The majority of my research is concerned with the dynamics of electrons, atoms and molecules at solid surfaces, in nano scale systems and gas phase. Particularly I am interested in the dynamics of (optical) excited electrons, since they often induce further physical or chemical processes, for example a change in the state of a molecular switch on a surface or desorption of an adsorbate. The understanding of such ultra-fast electronic processes, which evolve within a few femtoseconds or even attoseconds, is important not only because of the impressive advances in laser technology, which led to the experimental generation of attosecond laser pulses, but also with respect to future applications in the field of molecular electronics.

Our main tools are wave packet and open system density matrix propagations and also ab initio many-electron dynamics methods (time-dependent configuration interaction methods). Our recent research topics are described below.


Curriculum Vitae


Tillmann Klamroth
Born: 04.06.72 in Salzgitter (Germany)

Scientific career

Oct. 1991 Studies in Chemistry at the Freie Universität (FU) Berlin.
03.07.1997 Diploma in chemistry. Diploma thesis in the group of Prof. Dr. J. Manz, institute for Physical and Theoretical Chemistry of the FU-Berlin. Subject: Beiträge zu einer Theorie zur Berechnung elektronisch angeregter Adsorbatzustände.
27.10.2000 PhD thesis at the FU-Berlin. Subject: Quantum dynamics of atoms and electrons at non rigid solid surfaces.
08.01.2007 Habilitation at the Universität Potsdam. Subject: Quantum mechanical simulations for correlated many-electron dynamics and electron induced processes at surfaces.
18.06.2007 Privatdozent (PD) at the Institute of Chemistry (Theoretical Chemistry), Universität Potsdam.
05.10.2020 Außerplanmäiger Professor (apl. Prof) at the Institute of Chemistry (Computational Chemistry), Universität Potsdam.

Recent research projects

Employment record

Oct. 1997 - Sept. 2000 Scientist with Priv.-Doz. Dr. P. Saalfrank and Prof. Dr. J. Manz at the FU Berlin funded by the DFG
Oct. 2000- Jan. 2001 Research associate for Prof. Dr. P. Saalfrank at the Universität Regensburg
Feb. 2001 - March 2003 Scientific assistant for Prof. Dr. P. Saalfrank at the Universität Regensburg
Apr. 2003 - Jan. 2007 Scientific assistant for Prof. Dr. P. Saalfrank at the Universität Potsdam
Since Feb. 2007 Research associate at the Universität Potsdam

Publications

Peer reviewed publications

  1. M. Ebert, A. Lange, M. Müller, E. Wuckert, F. Gießelmann, T. Klamroth, A. Zens, A. Taubert, S. Laschat Counterion effects on the mesomorphic and electrochemical properties of guanidinium salts Phys. Chem. Chem. Phys , published online, (2024), 10.1039/D4CP00356J .

  2. A. Wei, D. Fang, S. Lyu, Y. Zhang, T. Klamroth, L. Wang Optical response and multi-exciton effects in 2D PTCDA aggregates with local excitation Phys. Chem. Chem. Phys , published online, (2023), 10.1039/d3cp02044d .

  3. P. A. Albrecht, C. Witzorky, P. Saalfrank, T. Klamroth Approximation Schemes to Include Nuclear Motion in Laser-Driven Ab Initio Electron Dynamics: Application to High Harmonic Generation J. Phys. Chem. A 127 , 5942, (2023), 10.1021/acs.jpca.3c01811 .

  4. X. Fan, A. Wei, T. Klamroth, Y. Zhang, K. Gao, L. Wang Ultrafast multiexciton dynamics in molecular systems: Inclusion of exciton-exciton annihilation Phys. Rev. B. 107 , 134301, (2023), 10.1103/PhysRevB.107.134301 .

  5. C. Balischewski, B. Bhattacharyya, E. Sperlich, C. Günter, A. Beqiraj, T. Klamroth, K. Behrens, S. Mies, A. Kelling, S. Lubahn, L. Holtzheimer, A. Nitschke, A. Taubert Tetrahalidometallate(II) ionic liquids with more than one metal: the effect of bromide vs. chloride Chem. Eur. J., 28 , e202201068, (2022), 10.1002/chem.202201068 .

  6. C. Witzorky, G. Paramonov, F. Bouakline, R. Jaquet, P. Saalfrank, T. Klamroth, Gaussian-type orbital calculations for high harmonic generation in vibrating molecules: Benchmarks for H2+ J. Chem. Theory Comput. 17 , 7353 (2021), 10.1021/acs.jctc.1c00837 .

  7. F. Bedurke, T. Klamroth, P. Saalfrank, Many-electron dynamics in laser-driven molecules: wavefunction theory vs. density functional theory Phys. Chem. Chem. Phys. 23 13544 (2021), 10.1039/D1CP01100F .

  8. T. Gaebel, D. Bein, D. Mathauer, M. Utecht, R. Palmer, T. Klamroth, Nonlocal STM Manipulation of Chlorobenzene on Si(111)-7 × 7: Potentials, Kinetics, and First-Principles Molecular Dynamics Calculations for Open Systems , J. Phys. Chem. C 125 12175 (2021), 10.1021/acs.jpcc.1c02612 .

  9. C. Ehlert, T. Klamroth, PSIXAS: A Psi4 plugin for efficient simulations of X-ray absorption spectra based on the transition-potentialand Δ-Kohn-Sham method , J. Comp. Chem. 41 1781 (2020), 10.1002/jcc26219 .

  10. F. Bedurke, T. Klamroth, P. Krause, P. Saalfrank, Discriminating organic isomers by high harmonic generation: A time-dependent configuration interaction singles study, J. Chem. Phys. 150 234114 (2019), 10.1063/1.5096473 .

  11. G. K. Paramonov, T. Klamroth, H.Z. Lu, A. D. Bandrauk, Quantum dynamics and power spectra of H+2 and HD+ excited to the continuum by strong one-cycle laser pulses: Three-dimensional non-Born-Oppenheimer simulations, Phys. Rev. A 98, 063431 (2018), 10.1103/PhysRevA.98.063431 .

  12. M. Utecht, T. Gaebel, T. Klamroth, Desorption induced by low energy charge carriers on Si(111)-7x7: First principles molecular dynamics for benzene derivates , J. Comp. Chem. 39 , 2517 (2018), 10.1002/jcc.25607 .

  13. M. Utecht, T. Klamroth, Local Resonances in STM manipulation of chlorobenzene on Si(111)-7×7: Performance of different cluster models and density functionals , Mol. Phys. 116, 1687 (2018), 10.1080/00268976.2018.1442939 .

  14. F. Maaß, M. Utecht, S. Stremlau, M. Gille, J. Schwarz, S. Hecht, T. Klamroth, P. Tegeder, Electronic structure changes during the on-surface synthesis of N-doped chevron-shaped graphene nanoribbons , Phys. Rev. B 96 , 045434 (2017), 10.1103/PhysRevB.96.045434 .

  15. 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), 10.1103/PhysRevMaterials.1.026001 .

  16. C. Ehlert, T. Klamroth, The quest for best suited references for configuration interaction singles calculations of core excited states , J. Comp. Chem. 38, 116 (2017), 10.1002/jcc.24531 .

  17. J. Schönborn, P. Saalfrank, T. Klamroth, Controlling the high frequency response of H2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study , J. Chem. Phys. 144, 044301 (2016), 10.1063/1.4940316 .

  18. M. Utecht, T. Pan, T. Klamroth, R.E. Palmer, Quantum Chemical Cluster Models for Chemi- and Physisorption of Chlorobenzene on Si(111)-7x7 , J. Phys. Chem. A 118, 6699 (2014), 10.1021/jp504208d .

  19. D. Kroener, 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 (2014), 10.1021/jp410342a .

  20. C. Bronner, M. Utecht, A. Haase, P. Saalfrank, T. Klamroth, P. Tegeder, Electronic structure changes during the surface-assisted formation of a graphene nanoribbon , J. Chem. Phys. 140, 024701 (2014), 10.1063/1.4858855 .

  21. A. Winter, K. Thiel, A. Zabel, T. Klamroth, A. Poppl, A. Kelling, U. Schilde, A. Taubert, P. Strauch, Tetrahalidocuprates(II) - structure and EPR spectroscopy. Part 2: Tetrachloridocuprates(II), New J. Chem. 38, 1019 (2014), 10.1039/C3NJ01039B .

  22. M. Nest, M. Ludwig, I. Ulusoy, T. Klamroth, P. Saalfrank, Electron correlation dynamics in atoms and molecules, J. Chem. Phys. 138, 164108 (2013), 10.1063/1.4801867 .

  23. G. Füchsel, J.C. Tremblay, T. Klamroth, P. Saalfrank, Quantum Dynamical Simulations of the Femtosecond-Laser-Induced Ultrafast Desorption of H2 and D2 from Ru(0001), ChemPhysChem 14, 1471 (2013), 10.1002/cphc.201200940 .

  24. S. Klinkusch, 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, 1350005 (2013), 10.1142/S0219633613500053 .

  25. C. Bronner, F. Leyssner, S. Meyer, M. Utecht, P. Saalfrank, T. Klamroth, P. Tegeder, Electronic structure of a sub-nanometer wide bottom-up fabricated graphene nanoribbon: end states, band gap and dispersion, Phys. Rev. B 86, 085444 (2012), 10.1103/PhysRevB.86.085444 .

  26. T. Schwarze, A. Kelling, H. Müller, M. Trautmann, T. Klamroth, O. Baumann, P. Strauch, H.-J. Holdt, N-2-Pyridinylmethyl-N'-arylmethyl-diaminomaleonitriles: New Highly Selective Chromogenic Chemodosimeters for Copper(II) Chem. Eur. J. 18, 10506 (2012), 10.1002/chem.201201731 .

  27. G. Füchsel, J.C. Tremblay, T. Klamroth, P. Saalfrank, C. Frischkorn, Concept of a Single Temperature for Highly Nonequilibrium Laser-Induced Hydrogen Desorption from a Ruthenium Surface, Phys. Rev. Lett. 109, 098303 (2012), 10.1103/PhysRevLett.109.098303 .

  28. K. Zenichowski, Ch. Nacci, S. Fölsch, J. Dokic, T. Klamroth, P. Saalfrank, STM-switching of organic molecules on semiconductor surfaces: an above threshold density matrix model for 1,5 cyclooctadiene on Si(100), J. Phys.: Condens. Matter 24, 394009 (2012), 10.1088/0953-8984/24/39/394009 .

  29. K. Zenichowski, J. Dokic, T. Klamroth, P. Saalfrank, Current versus temperature-induced switching of a single molecule: Open-system density matrix theory for 1,5-cyclooctadiene on Si(100), J. Chem. Phys. 136, 094705 (2012), 10.1063/1.3692229 .

  30. J. Traeger, T. Klamroth, A. Kelling, S. Lubahn, E. Cleve, W. Mickler, M. Heydenreich, H. Müller, H.-J. Holdt, Complexation of Palladium(II) with Unsaturated Dithioethers - A Systematic Development of Highly Selective Ligands for Solvent Extraction, Eur. J. Inorg. Chem. 2012, 2341 (2012), 10.1002/ejic.201101406 .

  31. G. Füchsel, J. C. Tremblay, T. Klamroth, P. Saalfrank, Selective excitation of molecule-surface vibrations in H2 and D2 dissociatively adsorbed on Ru(0001) , Isr. J. Chem. 52, 438 (2012), 10.1002/ijch.201100097 .

  32. M. Utecht, T. Klamroth, P. Saalfrank Optical absorption and excitonic coupling in azobenzenes forming self-assembled monolayers: a study based on density functional theory Phys. Chem. Chem. Phys. 13, 21608 (2011), 10.1039/c1cp22793a .

  33. R. Farra, K. Thiel, A. Winter, T. Klamroth, A. Pöppl, A. Kelling, U. Schilde, A. Taubert, P. Strauch, Tetrahalidocuprates(II)-structure and EPR spectroscopy. Part 1: Tetrabromidocuprates(II) , New J. Chem. 35, 2793 (2011), 10.1039/c1nj20271e .

  34. K. Thiel, T. Klamroth, P. Strauch, 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 (2011), 10.1039/c1cp20648f .

  35. G. Floß, T. Klamroth, P. Saalfrank Laser-controlled switching of molecular arrays in an dissipative environment, Phys. Rev. B 83, 104301 (2011), 10.1103/PhysRevB.83.104301 .

  36. S. Ast, H. Müller, R. Flehr, T. Klamroth, B. Walz, 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 (2011), 10.1039/c0cc04370b .

  37. J. Wirth, S. Monturet, T. Klamroth, P. Saalfrank, Adsorption and (photo-) electrochemical splitting of water on rutile ruthenium dioxide, Europhysics Letters 93, 68001 (2011), 10.1209/0295-5075/93/68001 .

  38. E. Malic, C. Weber, M. Richter, V. Atalla, T. Klamroth, P. Saalfrank, S. Reich, A. Knorr, Microscopic Model of the Optical Absorption of Carbon Nanotubes Functionalized with Molecular Spiropyran Photoswitches, Phys. Rev. Lett. 106, 097401 (2011), 10.1103/PhysRevLett.106.097401 .

  39. G. Füchsel, T. Klamroth, S. Monturet, P. Saalfrank, Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H2/D2 from Ru(0001), Phys. Chem. Chem. Phys. 13, 8659 (2011), doi:10.1039/c0cp02086a .

  40. Ch. Huber, T. Klamroth, Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics, J. Chem. Phys. 134, 054113 (2011), doi:10.1063/1.3530807 .

  41. J. C. Tremblay, S. Klinkusch, T. Klamroth, P. Saalfrank, Dissipative many-electron dynamics of ionizing systems, J. Chem. Phys. 134, 044311 (2011), doi:10.1063/1.3532410 .

  42. G. Füchsel, T. Klamroth, J.C. Tremblay, P. Saalfrank, Stochastic approach to laser-induced ultrafast dynamics: The desorption of H2/D2 from Ru(0001), Phys. Chem. Chem. Phys. 12, 14082 (2010), doi:10.1039/c0cp00895h .

  43. J. C. Tremblay, P. Krause, T. Klamroth, P. Saalfrank, Time-dependent response of dissipative electron systems, Phys. Rev. A 81, 063420 (2010), doi:10.1103/PhysRevA.81.063420 .

  44. T. Schwarze, C. Dosche, R. Flehr, T. Klamroth, H.-G. Löhmannsröben, P. Saalfrank, E. Cleve, H.-J. Buschmann, H.-J. Holdt, Combination of a CT modulated PET and an intramolecular excimer formation to quantify PdCl2 by large fluorescence enhancement, Chem. Commun. 46, 2034 (2010), doi:10.1039/b919973j .

  45. M. Nest, T. Klamroth, P. Saalfrank, Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method, Z. Phys. Chem. 224, 569, (2010), doi:10.1524/zpch.2010.6124 .

  46. F. Leyssner, S. Hagen, L. Ovari, J. Dokic, P. Saalfrank, M. V. Peters, S. Hecht, T. Klamroth, P. Tegeder, Photoisomerization ability of molecular switches adsorbed on Au(111): Comparison between azobenzene and stilbene derivatives , J. Phys. Chem. C 114, 1231, (2010), doi:10.1021/jp909684x .

  47. T. Schwarze, W. Mickler, C. Dosche, R. Flehr, T. Klamroth, H.-G. Löhmannsröben, P. Saalfrank, H.-J. Holdt Systematic investigation of a photoinduced electron transfer controlled by internal charge transfer and its consequences on selective PdCl2 coordination, Chem. Eur. J. 16, 1819 (2010), doi:10.1002/chem.200902281 .

  48. S. Klinkusch, P. Saalfrank, T. Klamroth, Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory, J. Chem. Phys. 131, 114304 (2009), doi:10.1063/1.3218847 .

  49. C. Nacci, S. Fölsch, K. Zenichowski, J. Dokic, T. Klamroth, P. Saalfrank, Current versus temperature-induced switching in a single-molecule tunnel junction: 1,5 cyclooctadiene on Si(001), Nano Lett. 9, 2996 (2009), doi:10.1021/nl901419g .

  50. F. Kraus, J.C. Aschenbrenner, T. Klamroth, N. Korber, Hydrogen Polyphosphides P3H23- and P3H3 2-: Synthesis and Crystal Structure of K3(P3H2) . 2.3NH3, Rb3(P3H2) . NH3, [Rb(18-crown-6)]2(P3H3) . 7.5NH3, and [Cs(18-crown-6)]2(P3H3) . 7NH3, Inorg. Chem. 48, 1911 (2009), doi:10.1021/ic8014546 .

  51. T. Vazhappilly, T. Klamroth, P. Saalfrank, R. Hernandez, Femtosecond-laser desorption of H2 (D2) from Ru(0001): Quantum and classical approaches, J. Phys. Chem. C 113, 7790 (2009), doi:10.1021/jp810709k .

  52. S. Klinkusch, T. Klamroth, P. Saalfrank, Long-range intermolecular charge transfer induced by laser pulses: An explicitly time-dependent configuration interaction approach, Phys. Chem. Chem. Phys. 11 , 3875 (2009), doi:10.1039/b817873a .

  53. T. Klamroth, M. Nest, Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization, Phys. Chem. Chem. Phys. 11, 349 (2009), doi:10.1039/b813619j .

  54. 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 .

  55. 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 (2008), doi:10.1021/jp804352q .

  56. J. C. Tremblay, T. Klamroth, P. Saalfrank, Time-dependent configuration-interaction calculations of laser-driven dynamics in presence of dissipation, J. Chem. Phys. 129, 084302 (2008), doi:10.1063/1.2972126 .

  57. K. Zenichowski, T. Klamroth, P. Saalfrank, Open-system density-matrix description of an STM-driven atomic switch: H on Si(100), Appl. Phys. A 93, 319 (2008), doi:10.1007/s00339-008-4833-3 .

  58. P. Krause, T. Klamroth, Dipole switching in large molecules described by explicitly Time-Dependent Configuration Interaction, J. Chem. Phys. 128, 234307 (2008), doi:10.1063/1.2939241 .

  59. D. Kröner, S. Klinkusch, T. Klamroth, Enhanced photo-desorption by vibrational pre-excitation: Quantum model simulations for Cs/Cu(111), Surf. Sci. 602, 3148 (2008), 10.1016/j.susc.2007.04.260 .

  60. P. Saalfrank, T. Vazhappilly, G.K. Paramonov, S. Beyvers, T. Klamroth, Controlling the photodesorption of adspecies from surfaces, Surf. Sci. ,602, 3153 (2008), doi:10.1016/j.susc.2007.07.037 .

  61. N. Henningsen, K. J. Franke, I. F. Torrente, G. Schulze, B. Priewisch, K. Rück-Braun, J. Dokic T. Klamroth, P. Saalfrank, J. I. Pascual, Inducing the rotation of a single phenyl ring with tunneling electrons, J. Phys. Chem. C 111, 14843 (2007), doi:10.1021/jp0741861 .

  62. P. Krause, T. Klamroth, P. Saalfrank Molecular response properties from explicitly time-dependent configuration interaction methods, J. Chem. Phys. 127, 034107 (2007), doi:10.1063/1.2749503 .

  63. T. Schwarze, H. Müller, C. Dosche, T. Klamroth, W. Mickler, A. Kelling, H.-G. Löhmannsröben, P. Saalfrank, H.-J. Holdt, Luminescence detection of open-Shell transition-Metal ions by photoinduced electron transfer controlled by internal charge transfer of a receptor, Angew. Chem. Int. Ed. 46, 1671 (2007), doi:10.1002/anie.200603992 .

  64. T. Vazhappilly, S. Beyvers, T. Klamroth, M. Luppi, P. Saalfrank, Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001), Chem. Phys. 338, 299 (2007), doi:10.1016/j.chemphys.2007.04.022 .

  65. P. Tegeder, S. Hagen, F. Leyssner, M.V. Peters, S. Hecht, T. Klamroth, P. Saalfrank, M. Wolf, Electronic structure of the molecular switch tetra-tert-butyl-azobenzene adsorbed on Ag(111), Appl. Phys. A 88, 465 (2007), doi:10.1007/s00339-007-4047-0 .

  66. D. Kröner, T. Klamroth, M. Nest, P. Saalfrank, Laser-induced charge transfer and photodesorption of Cs at Cu(111): Quantum dynamical model simulations, Appl. Phys. A 88, 535 (2007), doi:10.1007/s00339-007-4071-0 .

  67. G. Füchsel, T. Klamroth, J. Dokic, P. Saalfrank, On the electronic structure of neutral and ionic azobenzenes and their possible role as surface mounted molecular switches, J. Phys. Chem. B, 110, 16337 (2006), doi:10.1021/jp060969v .

  68. 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 (2006), doi:10.1088/0953-8984/18/30/S05 .

  69. T. Klamroth, Optimal control of ultrafast laser driven many-electron dynamics in a polyatomic molecule: N-Methyl-6-quinolone, J. Chem. Phys., 124, 144310 (2006), doi:10.1063/1.2185633 .

  70. 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 .

  71. P. Krause, T. Klamroth, P. Saalfrank, Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide, J. Chem. Phys. 123, 074105 (2005), doi:10.1063/1.1999636 .

  72. M. Nest, T. Klamroth, Correlated many-electron dynamics: Application to inelastic electron scattering at a metal film, Phys. Rev. A 72, 012710 (2005), doi:10.1103/PhysRevA.72.012710 .

  73. I. Andrianov, T. Klamroth, P. Saalfrank, U. Bovensiepen, C. Gahl, M. Wolf, Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface, J. Chem. Phys. 122, 234710 (2005), doi:10.1063/1.1940587 .

  74. M. Nest, T. Klamroth, P. Saalfrank, The multiconfiguration time-dependent Hartree-Fock method for quantum chemical calculations, J. Chem. Phys. 122, 124102 (2005), doi:10.1063/1.1862243 .

  75. P. Saalfrank, T. Klamroth, C. Huber, P. Krause, Laser-driven electron dynamics at interfaces, Isr. J. Chem. 45, 205 (2005), doi:10.1560/NM0D-WWP5-VPHU-QMTP .

  76. C. Huber, T. Klamroth, Simulation of two-photon-photoelectron spectra at a jellium-vacuum interface, Appl. Phys. A 81, 93 (2005), doi:10.1007/s00339-004-3033-z .

  77. A. Thon, M. Merschdorf, W. Pfeiffer, T. Klamroth, P. Saalfrank, D. Diesing, Photon-assisted tunneling versus tunneling of excited electrons in metal-insulator-metal junctions, Appl. Phys. A 78, 189 (2004), doi:10.1007/s00339-003-2314-2 .

  78. T. Klamroth, Laser-driven electron transfer through metal-insulator-metal contacts: Time-dependent configuration interaction singles calculations for a jellium model, Phys. Rev. B 68, 245421 (2003), doi:10.1103/PhysRevB.68.245421 .

  79. C. Corriol, G.R. Darling, S. Holloway, I. Andrianov, T. Klamroth, P. Saalfrank, Vibrational heating in electron stimulated desorption of CO from transition metals: A classical mechanics analysis, Surf. Sci. 528, 27 (2003), doi:10.1016/S0039-6028(02)02606-7 .

  80. C. Corriol, G.R. Darling, S. Holloway, W. Brenig, I. Andrianov, T. Klamroth, P. Saalfrank, Theory of electron stimulated desorption and dissociation of CO at transition metals, J. Chem. Phys. 117, 4489 (2002), doi:10.1063/1.1498474 .

  81. T. Klamroth, P. Saalfrank, U. Höfer, Open-system density-matrix approach to image-potential dynamics of electrons at Cu(100): Energy- and time-resolved two-photon photoemission spectra, Phys. Rev. B. 64, 035420 (2001), doi:10.1103/PhysRevB.64.035420 .

  82. T. Klamroth, P. Saalfrank, Effect of substrate vibrations on the sticking of atoms at surfaces: A critical comparison of different propagation methods for the H/Cu(100) system, J. Chem. Phys. 112, 10571 (2000), doi:10.1063/1.481691 .

  83. L. Bartels, M. Wolf, T. Klamroth, P. Saalfrank, A. Kühnle, G. Meyer, K.-H. Rieder, Atomic-scale chemistry: Desorption of ammonia from Cu(111) induced by tunneling electrons, Chem. Phys. Lett. 313, 544 (1999), doi:10.1016/S0009-2614(99)01108-2 .

  84. T. Klamroth, P. Saalfrank, A tight-binding Green's function approach to adsorbate electronic ground and excited states and their lifetimes, Surf. Sci. 410, 21 (1998), doi:10.1016/S0039-6028(98)00288-X .

  85. P. Saalfrank, T. Klamroth, Quantum theory of photodesorption of neutrals from metals: Ab initio calculations and active control, Ber. Bunsenges. Phys. Chem. 99, 1347 (1995), 10.1002/bbpc.199500083 .

Other publications

  1. T. Klamroth, Quantum dynamics of atoms and electrons at non rigid solid surfaces, Dissertation, FU-Berlin (2000).

  2. Book review in Nachrichten aus der Chemie 5/2003, p. 573, about Theoretical Surface Science: A Microscopic Perspective, Axel Groß, Springer, Heidelberg 2003.

  3. Ch. Frischkorn, M. Wolf, U. Höfer, J. Güdde, P. Saalfrank, M. Nest, T. Klamroth, F. Willig, R. Ernsdorfer, L. Gundlach, V. May, L. Wang, W.R. Duncan, O.V. Prezhdo, Ultrafast dynamics of photoinduced processes at surfaces and interfaces, Chapter 5 in Analysis and Control of Ultrafast Photoinduced Reactions, O. Kühn, L. Wöste, eds., Springer Series in Chemical Physics, Vol. 87, Springer, Heidelberg (2007).

  4. T. Klamroth, Quantum mechanical simulations for correlated many-electron dynamics and electron induced processes at surfaces, Habilitation, University Potsdam (2007).

  5. P. Saalfrank, T. Klamroth, T. Vazhappilly, R. Hernandez, Theory of femtochemistry at metal surfaces: Associative molecular photodesorption as a case study, in Dynamics at solid state surfaces and interfaces: Current Developments, Volume 1 edited by U. Bovensiepen, H. Petek, M. Wolf (Wiley-VCH, 2010) ISBN-13: 978-3-527-40937-2, link .

  6. P. Saalfrank, G. Füchsel, S. Monturet, J.C. Tremblay, T. Klamroth, Theory of Non-adiabatic Molecular Dynamics at Surfaces, in Dynamics of Gas-Surface Interactions, Atomic-level Understanding of Scattering Processes at Surfaces, Springer Series in Surface Sciences, Vol. 50, 2013, edited by Ricardo Diez Muino and Heriberto Fabio Busnengo ISBN(print copy): 978-3-642-32954-8, ISBN (e-book): 978-3-642-32955-5 link .

  7. F. Bedurke, C. Heide, T. Klamroth, S. Klinkusch, P. Krause, M. Nest, J.C. Tremblay, and P. Saalfrank, Molecular Attochemistry: Correlated Electron Dynamics Driven by Light, in Advances in Quantum Chemistry: Chemical Physics and Quantum Chemistry, Vol. 81, chapter 11 (2020), link .

  8. A. Bande, L. González, T. Klamroth, J. C. Tremblay Theoretical chemistry and quantum dynamics at interfaces: Celebrating the career of Peter Saalfrank on the occasion of his 60th birthday , in Special issue: Spectroscopy and Dynamics in Complex Chemical Environments : Celebrating the Scientific Achievements of Peter Saalfrank on his 60th Birthday , Chemical Physics (2022), link .