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Publications P. Saalfrank 2011-present

2017

  • [184] F. Bouakline, U. Lorenz, G. Melani, G.K. Paramonov and P. Saalfrank: Isotopic Effects in Vibrational Relaxation of H on a Si(100) Surface. J. Chem. Phys. (accepted, 2017).
  • [183] I. Lončarić, J.I. Juaristi, G. Füchsel and P. Saalfrank: Strong Anisotropic Interaction Controls Unusual Sticking and Scattering of CO at Ru(0001). Phys. Rev. Lett. (accepted, 2017).
  • [182] C. Rietze, E. Titov, S. Lindner und P. Saalfrank: Thermal Izomerization of Azobenzenes: On the Performane of Eyring Transition State Theory. J. Phys.: Condens. Mat. 29, 3214002-1-12 (2017).
  • [181] J.I. Juaristi, M. Alducin, and P. Saalfrank: Femtosecond Laser Induced Desorption of H2 , D2, and HD from Ru(0001): Dynamical Promotion and Suppression Studied with Ab Initio Molecular Dynamics with Electronic Friction. Phys. Rev. B 95, 125439-1-7 (2017).
  • [180] I.V. Malyar, E. Titov, N. Lomadze, P. Saalfrank and S. Santer, Photoswitching of Azobenzene-containing Self-Assembled Monolayers as a Tool for Control over Silicon Surface Electrical Properties. J. Chem. Phys. 146, 104703-1-8 (2017).
  • [179] U. Lorenz und P. Saalfrank: A Novel System-bath Hamiltonian for Vibration-phonon Coupling: Formulation, and Application to the Relaxation of Si-H and Si-D Bending Modes of H/D:Si(100)-(2×1). Chem. Phys. 482, 69-80 (2017).
  • [178] A. Goulet-Hanssens, M. Utecht, D. Mutruc, E. Titov, J. Schwarz, L. Grubert, D. Bléger, P. Saalfrank and S. Hecht: Electrocatalytic ZIsomerization of Azobenzenes. J. Am. Chem. Soc. 139, 335-341 (2017).

2016

  • [177] R. Scholz, G. Floß, P. Saalfrank, G. Füchsel, I. Lončarić and J.I. Juaristi: Femotsecond-laser Induced Dynamics of CO on Ru(0001): Deep Insights from a Hot-electron Friction Model Including Surface Motion. Phys. Rev. B 94, 165447-1-17 (2016).
  • [176]  A.J. Kulesza, E. Titov, S. Daly, R. Włodarczyk, J. Megow, P. Saalfrank, C.M. Choi, L. MacAleese, R. Antoine and P. Dougord: Excited States of Xanthene-Analogues: Photofragmentation and Calculations by CC2 and Time-Dependent Density Functional Theory. ChemPhysChem 17, 3129-3138 (2016).
  • [175] E. Titov, G. Granucci, M. Persico, J.P. Götze and P. Saalfrank: Dynamics of Azobenzene Dimer Photoisomerization: Electronic and Steric Effects. J. Phys. Chem. Lett. 7, 3591-3596 (2016).
  • [174] I. Lončarić, M. Alducin, P. Saalfrank and J.I. Iuaristi: Femtosecond Laser Pulse Induced Desorption: A Molecular Dynamics Simulation. Nucl. Instr. Meth. Phys. Res. B 382, 114-118 (2016).
  • [173] A. D. Boese and P. Saalfrank: CO Molecules on a NaCl(100) Surface: Structures, Energetics and Vibrational Davydov Splittings. J. Phys. Chem. C 120, 12637-12653 (2016).
  • [172] J. Wirth, H. Kirsch, S. Wlosczyk, Y. Tong, P. Saalfrank and R.K. Campen: Characterization of Water Dissociation on α-Al2O3(11̄02): Theory and Experiment. J. Phys. Chem. C 18, 14822-14832 (2016).
  • [171] E.V. Titov and P. Saalfrank: Exciton Splitting of Adsorbed and Free 4-Nitroazobenzene Dimers: A Quantum Chemical Study. J. Phys. Chem. A 120, 3055-3070 (2016).
  • [170] J. Wirth, J. Schacht, B. Paulus and P. Saalfrank: Fluorination of α-Al2O3(0001) and its Implications for Water Adsorption: A Theoretical Study. J. Phys. Chem. C 120, 9713-9718 (2016).
  • [169] A.F. White, C.J. Heide, P. Saalfrank, M. Head-Gordon, and E. Luppi: Computation of High-Harmonic Generation Spectra of the Hydrogen Molecule Using Time-Dependent Configuration Interaction. Mol. Phys. 114, 947-956 (2016).
  • [168] Ch. Ehlert, M. Holzweber, A. Lippitz, W.E.S. Unger and P. Saalfrank: A Detailed Assignment of NEXAFS Resonances of Imidazolium Based Ionic Liquids. Phys. Chem. Chem. Phys. 18, 8654-8661 (2016).
  • [167] J.B. Schönborn, T. Klamroth and P. Saalfrank: Controlling the High Frequency Response of H2 by Ultra-short Tailored laser Pulses: A Time-Dependent Configuration Interaction Study. J. Chem. Phys. 144, 044301-1-9 (2016).
  • [166] I. Lončarić, M. Alducin, P. Saalfrank and J.I. Juaristi: Femtosecond Laser Driven Molecular Dynamics at Surfaces: Photodesorption of O2 from Ag(110). Phys. Rev. B 93, 014301-1-9 (2016).

2015

  • [165] E. Titov, L. Lysyakova, N. Lomadze, A.V. Kabashin, P. Saalfrank and S. Santer: Thermal Cis-to-Trans Isomerization of Azobenzene-containing Molecules Enhanced by Gold Nanoparticles: An Experimental and Theo-retical Study. J. Phys. Chem. C 119, 17369-17377 (2015).
  • [164] M. Schulze, M. Utecht, Th. Moldt, D. Przyrembel, M. Weinelt, P. Saalfrank and P. Tegeder: Nonlinear Optical Response of Photochromic Azobenzene-functionalized Self-Assembled Monolayers. Phys. Chem. Chem. Phys. 17, 18079-18086 (2015).
  • [163] S. Banerjee, T. Stüker and P. Saalfrank: Vibrationally Resolved Optical Spectra of Modified Diamondoids Obtained from Time-dependent Correlation Functions. Phys. Chem. Chem. Phys. 17, 19656-19669 (2015).
  • [162] G. Floß and P. Saalfrank: Theoretical Investigation of the Light-inducedE→Z Isomerization of Bisazobenzenes. J. Phys. Chem. A 119, 5026-5037 (2015).
  • [161] J.R. Matis, J.B. Schönborn and P. Saalfrank: A Multi-reference Study of the Byproduct Formation of a Ring-closed Diethienyl Photoswitch. Phys. Chem. Chem. Phys. 17, 14088-14095 (2015).
  • [160] A. Martínez-Mesa and P. Saalfrank: Semiclassical Modelling of Finite-pulse Effects on Non-adiabatic Photodynamics via Initial Condition Filtering: The Predissociation of NaI as a Test Case. J. Chem. Phys. 142, 194107-1-11 (2015).
  • [159] J. Wirth, R. Drost, N.R. Hatter, T.R. Umbach, S. Barja, M. Zastrow, K. Rück-Braun, J.I. Pascual, P. Saalfrank and K. Franke: Diarylethene Molecules on a Ag(111) Surface: Stability and Electron-induced Switching. J. Phys. Chem. C 119, 4874-4883 (2015).
  • [158] U. Lorenz and P. Saalfrank: Measures for the Non-Markovianity of a Harmonic Oscillator Coupled to a Discretized Bath Derived from Numerically Exact References. Eur. J. Phys. D 69, 46-1-14 (2015).
  • [157] Y. Tong, J. Wirth, H. Kirsch, M. Wolf, P. Saalfrank and R.K. Campen: Optically Probing Al-O and O-H Vibrations to Characterize Water Adsorption and Surface Reconstruction on α-Alumina: An Experimental and Theoretical Study. J. Chem. Phys. 142, 054704-1-12 (2015).
  • [156] M. Schulze, M. Utecht, A. Herbert, K. Rück-Braun, P. Saalfrank and P. Tegeder: Reversible Photoswitching of the Interacial Non-linear Optical Response. J. Phys. Chem. Lett. 6, 505-509 (2015).
  • [155] Ch. Ehlert, D. Kröner and P. Saalfrank: Combined Quantum Chemical / Molecular Dynamics Study of X-Ray Photoelectron Spectra of Polyvinyl Alcohol Using Pentamer Models: The Role of Molecular Motion and Interchain Interactions. J. Electr. Spectr. Rel. Phen. 199, 38-45 (2015). 

2014

  • [154] P. Saalfrank, J. I. Juaristi, M. Alducin, M. Blanco-Rey and R. Díez Muiño: Vibrational lifetimes of hydrogen on lead films: An ab initio molecular dynamics with electronic friction (AIMDEF) study, J. Chem. Phys. 141, 234702 (2014).
  • [153] C. Knie, M. Utecht, F. Zhao, H. Kulla, S. Kovalenko, A. M. Brouwer, P. Saalfrank, S. Hecht and D. Bléger: ortho-Fluoroazobenzenes: Visible Light Switches with Very Long-Lived Z Isomers, Chem. Eur. J. 20, 16492 (2014).
  • [152] G. Füchsel, J.C. Tremblay and P. Saalfrank: A six-dimensional potential energy surface for Ru(0001)(2×2):CO, J. Chem. Phys. 141, 094704 (2014).
  • [151] J. Wirth, R. Neumann, M. Antonietti and P. Saalfrank: Adsorption and photocatalytic splitting of water on graphitic carbon nitride: a combined first principles and semiempirical study, Phys. Chem. Chem. Phys. 16, 15917 (2014).
  • [150] C. Ehlert, W. E. S. Unger and P. Saalfrank: C K-edge NEXAFS spectra of graphene with physical and chemical defects: a study based on density functional theory, Phys. Chem. Chem. Phys. 16, 14083 (2014).
  • [149] H. Kirsch, J. Wirth, Y. Tong, M. Wolf, P. Saalfrank and R. K. Campen: Experimental Characterization of Unimolecular Water Dissociative Adsorption on α-Alumina, J. Phys. Chem C 118, 13623 (2014).
  • [148] U. Lorenz and P. Saalfrank: Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations, J. Chem. Phys. 140, 044106 (2014).
  • [147] C. Bronner, M. Utecht, A. Haase, P. Saalfrank, T. Klamroth and P. Tegeder: Electronic structure changes during the surface-assisted formation of a graphene nanoribbon, J. Chem. Phys. 140, 024701 (2014).
  • [146] S. Banerjee and P. Saalfrank: Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions, Phys. Chem. Chem. Phys. 16, 144 (2014).

2013

  • [145] G. Füchsel, S. Schimka, P. Saalfrank: On the Role of Electronic Friction for dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface, J. Phys. Chem. A 117, 8761 (2013).
  • [144] M. Nest, I. Ulusoy, T. Klamroth und P. Saalfrank: Electron Correlation Dynamics in Atoms. J. Chem. Phys. 138, 164108-1-7 (2013).
  • [143] 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).
  • [142] M. Herder, M. Utecht, N. Manicke, L. Grubert, M. Pätzel, P. Saalfrank und S. Hecht: Switching with Orthogonal Stimuli: Electrochemical Ring-Closure and Photochemical Ring-opening of Bis(thiazolyl)maleimides. Chem. Sci. 4, 1028-1040 (2013).

2012

  • [141] G. Floß, G. Granucci und P. Saalfrank: Surface Hopping Dynamics of Direct Trans → Cis Photoswitching of an Azobenzene Derivative in Constrained Adsorbate Geometries. J. Chem. Phys. 137, 234701 (2012).
  • [140] J. Wirth and P. Saalfrank: The Chemistry of Water on α-Alumina: Kinetics and Nuclear Quantum Effects from First Principles, J. Phys. Chem. C 116, 26829 (2012).
  • [139] S. Banerjee, D. Kröner, P. Saalfrank: Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-carotene. J. Chem. Phys. 137, 22A534 (2012)
  • [138] F. Bouakline, F. Lüder, R. Martinazzo und P. Saalfrank: Reduced and exact quantum dynamics of the vibrational relaxation of a molecular system interacting with a finite-dimensional bath, J. Phys. Chem. A, 116, 11118-11127 (2012).
  • [137] R. Steyrleuthner, M. Schubert, I. Howard, B. Klaumünzer, Ch. Schilling, Z. Chen, P. Saalfrank, F. Laquai, A. Fecchetti und D. Neher: Aggregation in a High Mobility n-type Low Bandgap Copolymer with implications on Semicrystalline Morphology. J. Am. Chem. Soc. 134, 18303-18317 (2012).
  • [136] J. Götze, C. Greco, R. Mitrić, V. Bonačić-Koutecký und P. Saalfrank: BLUF Hydrogen Network Dynamics and UV/vis Spectra: A Combined Molecular Dynamics and Quantum Chemical Study. J. Comp. Chem. 33, 2233-2242 (2012).
  • [135] 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).
  • [134] 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).
  • [133] C. Bronner, F. Leyssner, S. Meyer, M. Utecht, P. Saalfrank, T. Klamroth und 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).
  • [132] J.C. Tremblay, G. Füchsel und P. Saalfrank: Excitation, relaxation, and quantum diffusion of CO on copper, Phys. Rev. B 86, 045438 (2012).
  • [131] G. Füchsel, J. C. Tremblay, T. Klamroth und P. Saalfrank: Selective excitation of molecule-surface vibrations in H2 and D2 dissociatively adsorbed on Ru(0001), Isr. J. Chem. 52, 438 (2012).
  • [130] J. Götze und P. Saalfrank: Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO, J. Mol. Model. 18, 1877-1883 (2012).
  • [129] K. Zenichowski, J. Dokic, T. Klamroth und 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).
  • [128] B. Klaumünzer, D. Kröner, H. Lischka und P. Saalfrank: Non-adiabatic excited state dynamics of riboflavin after photoexcitation, Phys. Chem. Chem. Phys. 14, 8693 (2012).

2011

  • [127] M. Utecht, T. Klamroth und 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).
  • [126] D. Bleger, J. Dokić, M. Peters, L. Grubert, P. Saalfrank und S. Hecht: Electronic Decoupling Approach to Quantitative Photoswitching in Linear Multiazobenzene Architectures, J. Phys. Chem. B 115, 9930 (2011).
  • [125] J.C. Tremblay, S. Monturet und P. Saalfrank: The Effects of Electron-Hole Pair Coupling on the Infrared Laser-Controlled Vibrational Excitation of NO on Au(111). J. Phys. Chem. A 115, 10698 (2011).
  • [124] Y. Luo, M. Utecht, J. Dokic, S. Korchak, H.-M. Vieth, R. Haag und P. Saalfrank: Cis-Trans Isomerization of Substituted Aromatic Imines: A Comparative Experimental and Theoretical Study, ChemPhysChem 12, 2311 (2011).
  • [123] D. Kröner, C. Ehlert, P. Saalfrank und A. Holländer: Ab initio calculations for XPS chemical shifts of Poly(vinyl-trifluoroacetate) using trimer models, Surf. Sci. 605, 1513 (2011).
  • [122] A. Weigel, A. Dobryakov, B. Klaumünzer, M. Sajadi, P. Saalfrank und N. Ernsting: Femtosecond Stimulated Raman Spectroscopy of Flavin After Optical Excitation, J. Phys. Chem. B 115 (13), 3656 (2011).
  • [121] J. Wirth, S. Monturet, T. Klamroth und P. Saalfrank: Adsorption and (photo-) electrochemical splitting of water on rutile ruthenium dioxide, European Physics Letters 93, 68001 (2011).
  • [120] E. Malic, C. Weber, M. Richter, V. Atalla, T. Klamroth, P. Saalfrank, S. Reich und A. Knorr: CNTs as substrates for molecular spiropyran-based switches, PRL 106, 097401 (2011).
  • [119] J.C. Tremblay, S. Klinkusch, T. Klamroth und P. Saalfrank: Dissipative many-electron dynamics of ionizing systems, J. Chem. Phys. 134, 044311 (2011).
  • [118] G. Füchsel, T. Klamroth, S. Monturet und 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).
  • [117] G. Floß, T. Klamroth und P. Saalfrank: Laser-controlled switching of molecular arrays in an dissipative environment, Phys. Rev. B 83, 104301 (2011).

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