Publications

2016
J. Wirth, J. Schacht, P. Saalfrank, B. Paulus: Fluorination of the Hydroxylated α-Al2O3 (0001) and Its Implications for Water Adsorption: A Theoretical Study, J. Phys. Chem. C, 120 (18),9713–9718 (2016) .

C. Ehlert, M. Holzweber,A. Lippitz,W. E. S. Unger,P. Saalfrank: A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids, Phys. Chem. Chem. Phys., 18, 8654 (2016) .

J. Wirth, H. Kirsch, S. Wlosczyk, Y. Tong, P. Saalfrank, R. K. Campen: Characterization of water dissociation on a-Al2O3(1-102): theory and experiment, Phys. Chem. Chem. Phys., 18, 14822-14832 (2016) .

I. Lončarić, M. Alducin, P. Saalfrank, J. I. Juaristi: Femtosecond laser pulse induced desorption: A molecular dynamics simulation, Nuclear Instruments and Methods in Physics Research B (2016) .

Ivor Lončarić, M. Alducin, P. Saalfrank, J. I. Juaristi: Femtosecond-laser-driven molecular dynamics on surfaces: Photodesorption of molecular oxygen from Ag(110), Phys. Rev. B 93, 014301 (2016).

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) .

A. Daniel Boese and Peter Saalfrank: CO Molecules on a NaCl(100) Surface: Structures, Energetics and Vibrational Davydov Splittings at Various Coverages, J. Phys. Chem. C, just accepted .

E. Titov and P. Saalfrank, Exciton Splitting of Adsorbed and Free 4-Nitroazobenzene Dimers: A Quantum Chemical Study, J. Phys. Chem. A, 120 (19), 3055-3070 (2016) .

J. Megow, A. Kulesza, V. May, A mixed quantum-classical description of pheophorbide a linear absorption spectra: quantum-corrections of the Qy- and Qx-absorption vibrational satellites, Chem. Phys. Lett. 643, 61-65 (2016).

P. M. Dietrich, S. Glamsch, C. Ehlert, A. Lippitz, N. Kulak, W. E. S. Unger: Synchrotron-Radiation XPS Analysis of Ultra-thin Silane Films: Specifying the Organic Silicon, Appl. Surf. Sc., 363, 406 (2016) .

2015
J. R. Matis, J. B. Schönborn, P. Saalfrank: A multi-reference study of the byproduct formation for a ring-closed dithienylethene photoswitch, Phys.Chem.Chem.Phys., 17, 14088-14095 (2015).

E. Titov, L. Lysyakova, N. Lomadze, A. V. Kabashin, P. Saalfrank, S. Santer, Thermal Cis-to-Trans Isomerization of Azobenzene-Containing Molecules Enhanced by Gold Nanoparticles: An Experimental and Theoretical Study, J. Phys. Chem. C,119 (30), 17369-17377 (2015).

M. Schulze, M. Utecht, T. Moldt, D. Przyrembel, C. Gahl, M. Weinelt, P. Saalfrank, P. Tegeder, Nonlinear optical response of photochromic azobenzene-functionalized self-assembled monolayers, Phys. Chem. Chem. Phys., 17, 18079 (2015).

M. Schulze, M. Utecht, A. Hebert, K. Rück-Braun, P. Saalfrank, P. Tegeder, Reversible Photoswitching of the Interfacial Nonlinear Optical Response, J. Phys. Chem. Letters, 6, 505-509 (2015).

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 (2015).

Ulf Lorenz, Peter Saalfrank: Measures for the non-Markovianity of a harmonic oscillator coupled to a discrete bath derived from numerically exact references, Eur. Phys. J. D, 69, 46 (2015).

Yujin Tong, Jonas Wirth, Harald Kirsch, Martin Wolf, Peter Saalfrank and R. Kramer 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 (2015).

J. Wirth, N. Hatter, R. Drost, T. R. Umbach, S. Barja, M. Zastrow, K. Rück-Braun, J. I. Pascual, P. Saalfrank, and K. J. Franke: Diarylethene Molecules on a Ag(111) Surface: Stability and Electron-Induced Switching, J. Chem. Phys. C 119, 4874 (2015).

P. M. Dietrich, C. Streeck, S. Glamsch, C. Ehlert, A. Lippitz, A. Nutsch, N. Kulak, B. Beckhoff, W. E. S. Unger: Quantification of Silane Molecules on Oxidized Silicon: Are there Options for a Traceable and Absolute Determination?, Analyt. Chem., 87, 10117 (2015).

A. Daniel Boese: Basis Set Limit Coupled-Cluster studies of Hydrogen-Bonded-Systems, Molecular Physics, 14, 1618 (2015). (invited paper for the Nicholas C. Handy Memorial issue).

A. Daniel Boese, R. Boese: Tetrahydrothiophene and Tetrahydrofuran, Computational and X-ray Studies in the Crystalline Phase, Crystal Growth and Design, strong>15, 1073 (2015). (invited paper for the Mikhail Antipin Memorial issue).

A. D. Boese: Density Functional Theory and Hydrogen Bonds: Are we there yet?, Chem. Phys. Chem., 140, 204315 (2015)..

J. Megow, Th. Körzdörfer, Th. Renger, M. Sparenberg, S. Blumstengel, V. May, Reply to Comment 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 (2015).

J. Megow, How van der Waals interaction influences the absorption spectra of pheophorbide a complexes: a mixed quantum-classical study, Chem. Phys. Chem., 16(14), 3101-7 (2015).

J. Megow, Th. Körzdörfer, Th. Renger, M. Sparenberg, S. Blumstengel, F.
Henneberger, 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 (2015)
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J. Megow, M. Röhr, M. Schmidt am Busch, Th. Renger, R. Mitric, S. Kirstein, J. Rabe, V. May, Site-Dependence of van der Waals Interaction Explains Exciton Spectra of Double-Walled Tubular J-Aggregates, Phys. Chem. Chem. Phys. 17, 6741 (2015).

T. Plehn, D. Ziemann, J. Megow and V. May, Frenkel to Wannier-Mott Exciton Transition: Theory of FRET-Rates for a Tubular Dye Aggregate Coupled to a CdSe Nanocrystal, J. Chem. Phys. B, 1197467 (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 119(34), 9167 (2015).

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 (2015).

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 (2015).

Elena A. Sulyanova, Anatoly Shabalin, Alexey V. Zozulya, Janne-Mieke Meijer, Dmitry Dzhigaev, Oleg Gorobtsov, Ruslan P. Kurta, Sergey Lazarev, Ulf Lorenz, Andrej Singer, Oleksandr Yefanov, Ivan Zaluzhnyy, Ilya Besedin, Michael Sprung, Andrei V. Petukhov, and Ivan A. Vartanyants: Structural Evolution of Colloidal Crystal Films in the Process of Melting Revealed by Bragg Peak Analysis, Langmuir, 31(19), 5274 (2015).

2014
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).

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).

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).

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).

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).

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).

U. Lorenz and P. Saalfrank: Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations, J. Chem. Phys. 140, 044106 (2014).

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).

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).

O. Tsendra, A. M. Scott, L. Gorb, A. D. Boese, F. C. Hill, D. Lesczyinska, J. Leszczynski: Adsorption of nitroaromatic compounds on the (100) ∝-quartz surface: Ab initio cluster approach,J. Phys. Chem. C, 118 (6), 3023–3034 (2014).

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).

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).

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

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 (2013).

2013
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).

M. Nest, M. Ludwig, I. Ulusoy, T. Klamroth and P. Saalfrank: Electron Correlation Dynamics in Atoms and Molecules. J. Chem. Phys. 138, 164108 (2013).

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).

P. Saalfrank, G. Füchsel, S. Monturet, Jean Christophe Tremblay und Tillmann Klamroth: Theory of Non-adiabatic Molecular Dynamics at Surfaces: Laser-induced Processes. R. Diez Muino und H.F. Busnengo, Hrsg., Springer (2013).

M. Herder, M. Utecht, N. Manicke, L. Grubert, M. Pätzel, P. Saalfrank, S. Hecht, Switching with orthogonal stimuli: electrochemical ring-closure and photochemical ring-opening of bis(thiazolyl)maleimides, Chem. Sci. 4, 1028 (2013).

A. D. Boese, Assessment of Coupled Cluster Theory and more Approximate Methods for Hydrogen Bonded Systems, JCTC (accepted).

E. Codorniu-Hernandez, A. D. Boese, and P. Kusalik, The hemibond as an alternative condensed phase structure for the hydroxyl radical, Can. J. Chem. 91, 544 (2013).

2012
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).

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).

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).

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).

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).

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).

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).

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).

J.C. Tremblay, G. Füchsel und P. Saalfrank: Excitation, relaxation, and quantum diffusion of CO on copper, Phys. Rev. B 86, 045438 (2012).

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).

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).

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).

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).

L. González, O. Kühn und P. Saalfrank: Tribute to Jörn Manz. J. Phys. Chem. A 116, 11041-11042 (2012).

C. Bronner, F. Leyssner, S. Stremlau, 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).

K. Zenichowski, Ch. Nacci, S. Fölsch, J. Dokić, 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).

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

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 (2012).

J. Jankunas, R.N. Zare, F. Bouakline, S.C. Althorpe, D. Herraez-Aguilar, F.J. Aoiz, Seemingly Anomalous Angular Distributions in H + D2 Reactive Scattering, SCIENCE 336, 1687-1690 (2012).

2011
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).

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).

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).

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).

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).

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).

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).

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

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).

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).

D. Bleger, J. Dokić, M. Peters, L. Grubert, P. Saalfrank, S. Hecht, Electronic decoupling approach to quantitative photoswitching in linear multiazobenzene architectures, J. Phys. Chem. B 115, 9930 (2011).

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).

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

2010
G. Füchsel, T. Klamroth, J.C. Tremblay und P. Saalfrank: Stochastic approach to laser-induced ultrafast dynamics: The desorption of H2/D2 from Ru(0001), PCCP 12, 14082 – 14094 (2010).

S. Monturet und Peter Saalfrank: Role of electronic friction during the scattering of vibrationally excited nitric oxide molecules from Au(111), Phys. Rev. B 82, 075404 (2010).

J.C. Tremblay, P. Krause, T. Klamroth und P. Saalfrank: The effect of energy and phase relaxation on dynamic polarizability calculations, Phys. Rev. A 81, 063420 (2010).

B. Klaumünzer, D. Kröner und P. Saalfrank: (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution, J. Phys. Chem. B 114 (33), 10826 (2010).

F. Lüder, M. Nest und P. Saalfrank: Temperature effects for vibrational relaxation of hydrogen adsorbed on Si(100): a stochastic multiconfiguration time-dependent (MCTDH) study, Theor. Chem. Accts. 127, 183-193 (2010).

R. Schmidt, S. Hagen, D. Brete, R. Carley, C. Gahl, J. Dokic, P. Saalfrank, S. Hecht, P. Tegeder und M. Weinelt: On the electronic and geometrical structure of the trans- and cis-isomer of tetra-tert-butyl-azobenzene on Au(111), PCCP 12, 4488-4497 (2010).

J.C. Tremblay, S. Monturet und P. Saalfrank: Electronic Damping of Adsorbate Vibrations at Metallic Surfaces, Phys. Rev. B 81, 125408 (2010).

T. Schwarze, C. Dosche, R. Flehr, T. Klamroth, H.-G. Löhmannsröben, P. Saalfrank, E. Cleve, H.-J. Buschmann und H.-J. Holdt: Combination of a CT modulated PET and an intramolecular excimer formation to quantify PdCl2 by large fluorescence enhancement, Chem. Commun. 46, 2034-2036 (2010).

T. Schwarze, W. Mickler, C. Dosche, R. Flehr, T. Klamroth, H.-G. Löhmannsröben, P. Saalfrank und 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).

R. Marquardt, F. Cuvelier, R.A. Olsen, E.J. Baerends, J.C. Tremblay und P. Saalfrank: A new analytical potential energy surface for the adsorption system CO/Cu(100), J. Chem. Phys. 132, 074108 (2010).

M. Nest, T. Klamroth und P. Saalfrank: Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock method, Z. Phys. Chem. 224, 569 (2010).

P. Saalfrank, T. Klamroth, R. Hernandez und T. Vazhappilly: Theory of Femtochemistry at Metal Surfaces: Associative Molecular Photodesorption as a Case Study. Kapitel 17 in “Dynamics at Solid State Surfaces and Interfaces. Volume 1: Current Developments.”, U. Bovensiepen, M. Wolf, H. Petek, Hrsg., Wiley-VCH (2010), S.383-408.

R. Schmidt, S. Hagen, D. Brete, R. Carley, C. Gahl, J. Dokić, P. Saalfrank, S. Hecht, P. Tegeder, M. Weinelt, On the electronic and geometrical structure of the trans- and cis-isomer of tetra-tert-butylazobenzene on Au(111), PCCP 12, 4488 (2010).

F. Leyssner, S. Hagen, L. Ovári, J. Dokić, 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).

F. Witzel, J. Goetze, and O. Ebenhoeh: Slow deactivation of RuBisCO elucidated by mathematical models, FEBS Journal, 227 4, 931-950 (2010).

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

J.C. Tremblay und P. Saalfrank: Selective subsurface absorption of hydrogen in palladium using laser distillation, J. Chem. Phys. 131, 084716 (2009).

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

S. Klinkusch, T. Klamroth und 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).

G.K. Paramonov und P. Saalfrank:The time-evolution operator method for non-Markovian density matrix propagations in time-and space representation: Application to association of OH in an environment, Phys. Rev. A 79, 013415-1-9 (2009).

J. Götze und P. Saalfrank: Serine in BLUF domains displays spectral importance in computational models, J. Photochem. and Photobiol. B: Biology 94, 87-95 (2009).

C. Nacci, S. Fölsch, K. Zenichowski, J. Dokić, 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).

J. Dokic, M. Gothe, J. Wirth, M. V. Peters, J. Schwarz, S. Hecht, P.Saalfrank, Quantum chemical investigation of thermal cis-to-trans isomerization of azobenzene derivatives: Substituent effects, solvent effects, and comparison to experimental data, J. Phys. Chem. A 113, 6763 (2009).

F. Kraus, J.C. Aschenbrenner, T. Klamroth, and N. Korber: The hydrogen polyphosphides P3H2{3-} 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, 1911-1919 (2009).

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).

T. Klamroth and M. Nest: Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization. Phys. Chem. Chem. Phys. 11, 349-357 (2009).

2008
J.C. Tremblay und P. Saalfrank: Guided locally optimal control of quantum dynamics in dissipative environments. Phys. Rev. A. 78, 063408-1-9 (2008).

J.C. Tremblay, T. Klamroth und P. Saalfrank: Time-dependent configuration interaction calculations of laser-driven dynamics in presence of dissipation. J. Chem. Phys. 129, 084302-1-8 (2008).

J.C. Tremblay, S. Beyvers und P. Saalfrank: Selective infrared excitation of CO on Cu(100) in many dimensions via optimal control theory. J. Chem. Phys. 128, 194709-1-16 (2008).

K. Zenichowski, T. Klamroth und P. Saalfrank: Open-system density matrix description of an STM-driven atomic switch: H on Si(100). Appl. Phys. A. 93, 319-333 (2008).

S. Beyvers und P. Saalfrank: A local / global optimal control algorithm for dissipative systems with time-dependent targets: Formulation and application to relaxing adsorbates. J. Chem. Phys. 128, 074104-1-8 (2008).

I. Respondek, L. Bressel, P. Saalfrank, H. Kämpf und A. Grohmann: Theoretical and experimental investigation of novel Iron(II)-based spin crossover compounds. Chem. Phys. 347, 514-522 (2008).

P. Saalfrank, T. Vazhappilly, S. Beyvers, G.K. Paramonov und T. Klamroth: Controlling the photodesorption of adspecies from surfaces. Surf. Sci. 602, 3153-3161 (2008).

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).

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 (2008)..

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 (2008).

K. Zenichowski, T. Klamroth and P. Saalfrank, Open-system density-matrix description of an STM-driven atomic switch: H on Si(100), Appl. Phys. A 93, 319 (2008).

I. Respondek, L. Bressel, P. Saalfrank, H. Kämpf, and A. Grohmann: Theoretical and experimental investigation of novel iron(II)-based spin crossover compounds, Chem. Phys. 347, 514 (2008).

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 (2008).

D. Kröner, B. Klaumünzer, and T. Klamroth: From stochastic pulse optimization to a stereoselective laser pulse sequence: Simulation of achiroptical molecular switch mounted on adamantane. J. Phys. Chem. A 112, 9924 (2008).

D. Kröner, S. Klinkusch und T. Klamroth: Enhanced photodesorption by vibrational pre-excitation: Quantum model simulations for Cs/Cu(111). Surf. Sci. 602, 3148 (2008).

B. Schaefer-Bung: The interplay of wave packet dephasing, optimization efficiency, and target state population in optimally controlled isotope selective photoionization. Chem. Phys. 342, 340 (2008).

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 (2008).

M. Nest, F. Remacle, and R.D. Levine: Pump and Probe Ultrafast Electron Dynamics in LiH: A Computational Study. New. J. Phys. 10, 025019 (2008).

B. Schaefer-Bung and M. Nest: Correlated Dynamics of Electrons with Reduced 2-Electron Density Matrices. Phys. Rev. A 78, 012512 (2008).

R. Padmanaban and M. Nest: Origin of electronic structure and time-dependent state averaging in the multi-configuration time-dependent Hartree-Fock approach to electron dynamics. Chem. Phys. Lett. 463, 263 (2008).

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

G. Gordon, N. Erez, M. Nest, and G. Kurizki: Thermodynamic control by frequent quantum measurements. Nature 425, 724 (2008).

2007
N. Henningsen, I. F. Torrente, K. J. Franke, B. Priewisch, K. Rück-Braun, J. Dokic, T. Klamroth, P. Saalfrank und J. I. Pascual: Inducing the rotation of a single phenyl ring with tunneling electrons. J. Phys. Chem. C 111, 14843-14848 (2007).

T. Vazhappilly, S. Beyvers, T. Klamroth, M. Luppi und P. Saalfrank: Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001). Chem. Phys. 338, 299-311 (2007).

P. Krause, T. Klamroth und P. Saalfrank: Molecular response properties from explicitly time-dependent configuration interaction methods. J. Chem. Phys. 127, 034107-1-10 (2007).

M. Nest, R. Padmanaban und P. Saalfrank: Time-dependent approach to electronically excited states of molecules with the Multi-Configuration Time-Dependent Hartree-Fock method. J. Chem. Phys. 126 214106-1-6 (2007).

Y. Ohtsuki, Y. Teranishi, P. Saalfrank, G. Turinici und H. Rabitz: Monotonically convergent algorithms for solving quantum optimal control problems described by an inhomogeneous integrodifferential equation of motion. Phys. Rev. A 75, 033407-1-5 (2007).

K. Zenichowski, M. Gothe und P. Saalfrank: Exciting flavins: Absorption spectra and spin-orbit coupling in light-oxygen-voltage (LOV) domains. J. Photochem. Photobiol. A: Chemistry 190, 290-300 (2007).

G.K. Paramonov, I. Andrianov und P. Saalfrank: Desorption of hydrogen atoms from a H:Si(100)-2×1 surface with infrared laser pulses. J. Phys. Chem. C 111, 5432-5440 (2007).

Th. Schwarze, H. Müller, C. Dosche, T. Klamroth, W. Mickler, A. Kelling, H.-G. Löhmannsröben, P. Saalfrank und H.-J. Holdt: A new concept for the luminescence detection of open shell transition ions: Receptor-ICT controlled PET. Angew. Chem. Int. Ed. 46, 1671-1674 (2007).

G.K. Paramonov, S. Beyvers, I. Andrianov und P. Saalfrank: Mode-selective excitation of hydrogen atoms on a Si surface: Non-Markovian and Markovian treatment of infrared-laser driven dissipative quantum dynamics. Phys. Rev. B 75, 045405-1-12 (2007).

P. Tegeder, S. Hagen, F. Leyßner, M.V. Peters, S. Hecht, T. Klamroth, P. Saalfrank und M. Wolf: Electronic structure of the molecular switch tetra-tert-butyl-azobenzene adsorbed on Ag(111). Applied Physics A 88, 465-472 (2007).

D. Kröner, T. Klamroth, M. Nest und P. Saalfrank: Laser-induced charge transfer and photodesorption of Cs @ Cu(111): Quantum dynamical model simulations. Applied Physics A 88, 535-546 (2007).

Ch. Frischkorn, M. Wolf, U. Höfer, J. Güdde, P. Saalfrank, M. Nest, T. Klamroth, T. Vazhappilly, F. Willig, R. Ernstdorfer, L. Gundlach, V. May, L. Wang, O.V. Prezhdo and W.R. Duncan: Ultrafast dynamics of photoinduced processes at surfaces and interfaces. Kapitel 5 in “87, pp. 387-484, Springer, Heidelberg (2007).

G. K. Paramonov, I. Andrianov, and P. Saalfrank: Breaking Relaxing Bonds at a H:Si(100)-(2×1) Surface with Infrared Laser Pulses, J. Phys. Chem. C 111, 5432 (2007).

N. Henningsen, K. J. Franke, I. F. Torrente, G. Schulze, B. Priewisch, K. Rück-Braun, J. Dokic, T. Klamroth, P. Saalfrank, and J. I. Pascual: Inducing the Rotation of a Single Phenyl Ring with Tunneling Electrons. J. Phys. Chem. C 111, 14843 (2007).

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

B. Schäfer-Bung: The interplay of wave packet dephasing, optimization efficiency, and target state population in optimally controlled isotope selective photoionization. Chem. Phys. 343, 340 (2007).

Y. Ohtsuki, Y. Teranishi, P. Saalfrank, G. Turinici and H. Rabitz: Monotonically convergent algorithms for solving quantum optimal control problems described by an inhomogeneous integro-differential equation of motion. Phys. Rev. A 75, 033407-1-5 (2007)

T. Vazhappilly, S. Beyvers, T. Klamroth, M. Luppi, and P. Saalfrank: Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001). Chem. Phys. 338, 299-311 (2007).

D. Kröner, T. Klamroth, M. Nest, and P. Saalfrank: Laser-induced charge transfer and photodesroption of Cs at Cu(111): Quantum dynamical model simulations. Applied Physics A 88, 535-546 (2007).

Ch. Frischkorn, M. Wolf, U. Höfer, J. Güdde, P. Saalfrank, M. Nest, T. Klamroth, T. Vazhappilly, F. Willig, R. Ernstdorfer, L. Gundlach, V. May, L. Wang, O.V. Prezhdo and W.R. Duncan: Ultrafast dynamics of photoinduced processes at surfaces and interfaces. Chapter 5 in “Ultrafast Dynamics and Spectroscopy of Chemical Reactions”, O. Kühn and L. Wöste, ed., Springer Series in Chemical Physics, Vol. 87, Springer, Heidelberg (2007).

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 (2008).

F. Remacle, M. Nest, and R.D. Levine: Pump and probe ultrafast electron dynamics in LiH: A computational study. New J. Phys. 10, 025019 (2007).

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).

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).

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).

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).

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).

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).

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).

2006
I. Andrianov und P. Saalfrank: Free vibrational relaxation of H adsorbed on a Si(100) surface investigated with the multi-configurational time-dependent Hartree method. Chem. Phys. Lett. 433, 91-96 (2006).

R. Martinazzo, M. Nest, P. Saalfrank und G.F. Tantardini: A local coherent-state approximation to system-bath quantum dynamics. J. Chem. Phys. 125, 194102-1-16 (2006).

P. Saalfrank: Quantum dynamical approach to ultrafast molecular desorption from surfaces. Chem. Rev. 106, 4116-4159 (2006).

G. Füchsel, T. Klamroth, J. Dokic und 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, 16337-16345 (2006).

S. Beyvers, Y. Ohtsuki und P. Saalfrank: Optimal control in a dissipative system: Vibrational excitation of CO/Cu(111) by IR pulses. J. Chem. Phys. 124, 234706-1-11 (2006).

P. Saalfrank, M. Nest, I. Andrianov, T. Klamroth, D. Kröner und S. Beyvers: Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena. J. Phys.: Condens. Matter 18, 1425 (2006).

I. Andrianov und P. Saalfrank: Theoretical study of vibration-phonon coupling of H adsorbed on a Si(100) surface. J. Chem. Phys. 124, 034710-1-10 (2006).

P. Saalfrank, I. Andrianov, S. Beyvers, Y. Ohtsuki, M. Nest and R. Martinazzo: Open-system quantum dynamics of vibrational excitation and relaxation of adsorbates. In K.H. Hughes, ed., “Dynamics of Open Quantum Systems”, CCP6, Daresbury, pp.74-79 (2006), ISBN 978-0-9545289-6-6.

G. Füchsel, T. Klamroth, J. Dokic and 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).

P. Saalfrank, M. Nest, I. Andrianov, T. Klamroth, D. Kröner and S. Beyvers: Quantum Dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena. J. Phys.: Condens. Matter 18, 1425 (2006).

R. Martinazzo, M. Nest, P. Saalfrank, and G.F. Tantardini: A local coherent-state approximation to system-bath quantum dynamics. J. Chem. Phys. 125, 194102-1 (2006).

P. Saalfrank: Quantum Dynamical Approach to Ultrafast Molecular Desorption from Surfaces. Chem. Rev. 106, 4116-4159 (2006).

P. Saalfrank: Quantum dynamical approach to ultrafast molecular desorption from surfaces. Chem. Rev. 106, 4116 (2006).

S. Beyvers, Y. Ohtsuki, and P. Saalfrank: Optimal control in a dissipative system: Vibrational excitation of CO/Cu(111) by IR pulses. J. Chem. Phys. 124, 234706-1-117 (2006).

P. Saalfrank, M. Nest, I. Andrianov, T. Klamroth, D. Kröner, and S. Beyvers: Quantum dynamics of laser-induce desorption from metal and semiconductor surfaces, and related phenomena. J. Phys.: Condens. Matter 18, 1425 (2006).

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).

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).

M. Nest: Quantum carpets. Phys. Rev. A 73, 023613-1-6 (2006).

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).

2005
T. Klamroth, D. Kröner und P. Saalfrank: Laser-driven coupled electron-nuclear dynamics: Quantum mechanical simulations of molecular photodesorption from metal films. Phys. Rev. B 72, 205407-1-11 (2005).

G. Materzanini, G.F. Tantardini, P.J.D. Lindan und P. Saalfrank: Water Adsorption at Metal Surfaces: A First Principles Study of the p(√3x√3) R30° H2O Bilayer on Ru(0001). Phys. Rev. B 71, 155414-1-17 ( 2005).

P. Krause, T. Klamroth und P. Saalfrank: Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide. J. Chem. Phys. 123, 074105-1-7 (2005).

I. Andrianov, T. Klamroth, P. Saalfrank, U. Bovensiepen, C. Gahl und M. Wolf: Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface. J. Chem. Phys. 122, 234710-1-9 (2005).

P. Saalfrank, T. Klamroth, Ch. Huber und P. Krause: Laser-driven electron dynamics at interfaces. Isr. J. Chem. 45, 205-215 (2005).

M. Nest, T. Klamroth und P. Saalfrank: The Multi-Configurational Time-Dependent Hartree-Fock Method for Quantum Chemical Calculations. J. Chem. Phys. 122, 124102-1-7 (2005).

T. Klamroth, D. Kröner, and P. Saalfrank: Laser-driven coupled electron-nuclear dynamics: Quantum mechanical simulations of molecular photodesorption from metal films. Phys. Rev. B 72, 205407-1-11 (2005).

P. Krause, T. Klamroth, and P. Saalfrank: Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide. J. Chem. Phys. 123, 074105-1-7 (2005).

I. Andrianov, T. Klamroth, P. Saalfrank, U. Bovensiepen, C. Gahl, and M. Wolf: Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface. J. Chem. Phys. 122, 234710-1-9 (2005).

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).

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).

M. Nest and T. Klamroth: Correlated many electron dynamics: Application to inelastic scattering at a metal film. Phys. Rev. B 71, 012710 (2005).

2004
P. Saalfrank: Theory of Photon- and STM-induced Bond Cleavage at Surfaces. Current Opinion on Solid State and Materials Science 8, 334-342 (2004).

Ch. Neiss und P. Saalfrank: Molecular dynamics simulation of the LOV2 domain from Adiantum Capillus-veneris. J. Chem. Inf. Comput. Sci. 44, 1788 (2004).

M. Nest und P. Saalfrank: Enhancement of Femtosecond-laser-induced Molecular Desorption by Thin Metal Films. Phys. Rev. B 69, 235405-1-5 (2004).

A. Kopf und P. Saalfrank: Electron transport through molecules treated by LCAO-MO Green’s functions with absorbing boundaries. Chem. Phys. Lett. 386, 17-24 (2004).

A. Thon, M. Merschdorf, W. Pfeiffer, T. Klamroth, P. Saalfrank und D. Diesing: Photon-assisted tunneling versus tunneling of excited electrons in metal-insulator-metal junctions. Appl. Phys. A. 78, 189-199 (2004).

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).

Ch. Huber and T. Klamroth: Simulation of two-photon-photoelectron spectra at a jellium-vacuum interface. Appl. Physics. A 81, 91 (2004).

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).

2003
A. Abe, K. Yamashita und P. Saalfrank: STM- and laser driven atom switch: An open-system density matrix study for H/Si(100). Phys. Rev. B. 67, 235411-1-9 (2003).

I. Andrianov und P. Saalfrank: Performance of higher order Monte Carlo wave packet methods for surface science problems: A test for photoinduced desorption. Chem. Phys. Lett. 367, 455-462 (2003).

C. Neiss und P. Saalfrank: Ab Initio Quantum Chemical Investigation of the First Steps of the Photocycle of Phototropin: A Model Study. Photochem. Photobiol. 77, 101-109 (2003).

C. Neiss, P. Saalfrank, M. Parac und S. Grimme: Quantum chemical calculation of excited states of flavin-related molecules. J. Phys. Chem. A. 107, 140-147 (2003).

C. Corriol, G.R. Darling, S. Holloway, I. Andrianov, T. Klamroth und P. Saalfrank: Vibrational Heating in Electron Stimulated Desorption of CO from Transition Metals: A Classical Mechanics Analysis. Surf. Sci. 528, 27-34 (2003).

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).

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).

M. Nest: Position dependence of the coupling strength in the Lindblad model of dissipation. Chem. Phys. Lett. 379, 113-118 (2003).

2002
C. Corriol, G.R. Darling, S. Holloway, W. Brenig, I. Andrianov, T. Klamroth und P. Saalfrank: Theory of electron stimulated desorption and dissociation of CO at transition metals. J. Chem. Phys. 117, 4489-4498 (2002).

M. Nest und P. Saalfrank: Open-system Density Matrix Description of Femtosecond Laser Desorption of Electronically and Vibrationallay Relaxing Adsorbates: Single- and Two-pulse Scenarios. J. Chem. Phys. 116, 7189-7199 (2002).

2001
I. Andrianov und P. Saalfrank: Vibrational Relaxation Rates for H on a Si(100):(2×1) surface: A Two-dimensional Model. Chem. Phys. Lett. 350, 191-197 (2001).

M. Nest und P. Saalfrank: Open-system Quantum Dynamics Beyond the Linear Coupling and Harmonic Limits. Chem. Phys. 268, 65-78 (2001).

F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig und P. Saalfrank: Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational Redistribution and Non-adiabatic Transitions. Phys. Chem. A 105, 2911-2924 (2001).

T. Klamroth, P. Saalfrank und U. Höfer: Quantum Dynamical Modelling of Energy- and Time-resolved 2-Photon-Photo-Emission Spectra for Cu(100). Phys. Rev. B. 64, 035420-1-11 (2001).

M. Nest und P.Saalfrank: Dissipation in Anharmonic Molecular Systems: Beyound the Linear Coupling Limit. Chem. Phys. 268, 65-78 (2001).

G. Materzanini, P. Saalfrank und P.J.D. Lindan: Quantum Size Effects for Energies and Charge Distributions in Thin Lead Films. Phys. Rev. B 63, 235405-1-9 (2001).

2000
M. Nest und P. Saalfrank: Open-system Quantum Dynamics: Non-linear Dissipation and the Mapped Fourier Method. J. Chem. Phys. 113, 8753-8761 (2000).

P. Saalfrank, G. Boendgen, C. Corriol und T. Nakajima: Indirect and Direct DIET and DIMET from Metal and Semiconductor Surfaces: What can we Learn from `Toy Models’? J. Chem. Soc., Faraday Trans. 117, 65-83 (2000).

P. Saalfrank: Quantum Dynamics of Laser- and Field-induced Desorption of Molecules from Metal Surfaces. Int. J. Quant. Chem. 80, 210-219 (2000).

P. Saalfrank: Quantum Theory of Adsorbate Manipulation with Electromagnetic Fields. J. Chem. Phys. 113, 3780-3791 (2000).

T. Klamroth und P. Saalfrank: Atom-Phonon Coupling during the Adsorption and Absorption of Hydrogen at Cu(100): A Critical Test for Time-dependent Wave Packet Methods. J. Chem. Phys. 112, 10571-10581 (2000).

P. Saalfrank, G. Boendgen, K. Finger und L. Pesce: Photodesorption of NO from a Metal Surface: Quantum Dynamical Implications of a Two-Mode Model. Chem. Phys. 251, 51-69 (2000).

L. Bartels, S.W. Hla, A. Kühnle, G. Meyer, K.H. Rieder, M. Wolf, D. Velic, A. Hotzel, E. Knoesel, T. Klamroth, and P. Saalfrank: Piece by piece assembly of individual molecules: Dissociation and formation of molecular bonds by the scanning tunneling microscope. Abstracts of Papers of the American Chemical Society 220, U176, 141-Phys Part 2 (2000).

M. Castro, L. Zülicke, W.H. Miller, P. Saalfrank, J. Ladik, and M. Nagaoka: Panel discussion: On “The status of the theory of chemical reactions”. Int. J. Quant. Chem. 80, 80-84 (2000).

P. Saalfrank: General Discussion on “Excited States at Surfaces”. J. Chem. Soc., Faraday Trans. 117, pages 161, 163, 164, 165, 188, 263, 336, 337, 339 (2000).

1999
H. Guo, P. Saalfrank und T. Seideman: Theory of Photoinduced Reactions of Admolecules. Prog. Surf. Science 62, 239-303 (1999).

M. Nest, U. Kleinekathoefer, M. Schreiber und P. Saalfrank: The Mapped Fourier Method for Scattering Problems. Chem. Phys. Lett. 313, 665-669 (1999).

L.Bartels, M. Wolf, P. Saalfrank, G. Meyer und K.-H. Rieder: Atomic Scale Chemistry:Desorption of Ammonia from Cu(111) Induced by Tunneling Electrons. Chem. Phys. Lett. 313, 544-552 (1999).

W. Huisinga, L. Pesce, R. Kosloff und P. Saalfrank: Faber and Newton Polynomial Integrators for Open-System Density Matrix Propagation. J. Chem. Phys. 110, 5538-5547 (1999).

G.K. Paramonov und P. Saalfrank: A New Pump & Dump Strategy to Control Chemical Reactivity at Surfaces: Application to Photoisomerization of Adsorbates. Chem. Phys. Lett. 301, 509-516 (1999).

G.K. Paramonov und P. Saalfrank: Infrared-Laser Driven Vibrational Excitation of Relaxing Adsorbates: Quantum Dynamical Aspects. J. Chem. Phys. 110, 6500-6510 (1999).

P. Saalfrank: Oberflächen und Katalyse. Trendbericht Theoretische Chemie 1998. Nachr. Chem. Tech. Lab. 47, 193-195 (1999).

1998
G. Boendgen und P. Saalfrank: On the Dynamics of STM-Induced Hydrogen Abstraction from a Silicon Surface: A Theoretical Study. J. Phys. Chem. B 102, 8029-8035 (1998).

L. Pesce, Th. Gerdts, U. Manthe und P. Saalfrank: Variational Wave Packet Method for Dissipative Photodesorption Problems. Chem. Phys. Lett. 288, 383-390 (1998).

T. Klamroth und P. Saalfrank: A Tight-Binding Green’s Function Approach to Adsorbate Electronic Ground and Excited States and Their Lifetimes. Surf. Sci. 410, 21-38 (1998).

M. Dohle, P. Saalfrank und T. Uzer: The Dissociation of Diatomic Molecules on Vibrating Surfaces: A Semiclassical Generalized Langevin Approach. J. Chem. Phys. 108, 4226-4236 (1998).

L. Pesce und P. Saalfrank: The Coupled Channel Density Matrix Method for Open Quantum Systems: Formulation, and Application to the Vibrational Relaxation of Molecules Scattering from Non-Rigid Surfaces. J. Chem. Phys. 108, 3045-3056 (1998).

M. Dohle, P. Saalfrank und T. Uzer: The Dissociative Sticking of Diatomics at Non-Rigid Surfaces: Quantal and Semiclassical Surface Oscillator Models in Comparison. Surface Sci. 409, 37-45 (1998).

W. Huisinga, L. Pesce, R. Kosloff and P. Saalfrank: Faber and Newton Polynomial Integrators for Open-System Density Matrix Propagation. Preprint No. Sc-98-29, Konrad-Zuse-Zentrum für Informationstechnik Berlin, 1-25 (1998).

1997
P. Saalfrank: Open-System Quantum Dynamics for Laser-Induced DIET and DIMET. Surface Sci. 390, 1-10 (1997).

K. Finger und P. Saalfrank: Vibrationally Excited Products after Photodesorption of NO from Pt(111): A Two-Mode Open-System Density Matrix Approach. Chem. Phys. Lett. 268, 291-299 (1997).

R. de Vivie-Riedle, J. Gaus, V. Bonacic-Koutecky, J. Manz, B. Reischl-Lenz und P. Saalfrank: Theoretical Study of the Absorption Spectrum of the Pseudorotating Na3(B). Chem. Phys. 223, 1-14 (1997).

P. Saalfrank und G.K. Paramonov: Controlled Surface Photochemistry: Bond- and Isotope-Selective Photodesorption of Neutrals by Adsorbate Vibrational Excitation with Infrared Pulses. J. Chem. Phys. 107, 10723-10735 (1997).

L. Pesce und P. Saalfrank: “Free” Nuclear Density Propagation in Two Dimensions: The Coupled Channel Density Matrix Method and its Application to Molecule- Surface Scattering. Chem. Phys. 219, 43-54 (1997).

J. Manz, P. Saalfrank und B. Schmidt: Quantum Dynamical Aspects of Rotationally and Vibrationally Mediated Photochemistry in Matrices and at Surfaces: HCl/DCl in Ar, and NH3/ND3 at Cu(111). J. Chem. Soc. Faraday Trans. 93, 957-967 (1997).

K.-H. Bornscheuer, W. Nessler, M. Binetti, E. Hasselbrink und P. Saalfrank: Isotope and Quantum Effects in Vibrational State Distributions of Photodesorbed Ammonia. Phys. Rev. Lett. 78, 1174-1177 (1997).

M. Dohle und P. Saalfrank: Surface Oscillator Models for the Dissociative Sticking of H2 and Isotopomers on Metals. Surface Sci. 373, 95-108 (1997).

1996
P. Saalfrank und R. Kosloff: Bond Breaking in a Dissipative Environment: Indirectly and Directly Induced Photodesorption of Neutrals from Metals. J. Chem. Phys. 105, 2441-2455 (1996).

P. Saalfrank: Stochastic Wave Packet vs. Direct Density Matrix Solution of Liouville- von Neumann Equations for Photodesorption Problems. Chem. Phys. 211, 265-276 (1996).

E. Hasselbrink, M. Wolf, S. Holloway und P. Saalfrank: Classical and Quantum-Mechanical Modeling of the Stimulated Desorption of Ammonia from Cu(111). Surface Sci. 363, 179-184 (1996).

K. Finger, C. Daniel, P. Saalfrank und B. Schmidt: Nonadiabatic Effects in the Photodissociation and Electronic Spectroscopy of HMn(CO)3(dab): Quantum Wave Packet Dynamics Based on Ab Initio Potentials. J. Phys. Chem. 100, 3368-3376 (1996).

Ch. Scheurer und P. Saalfrank: Hydrogen Transfer in Vibrationally Relaxing Benzoic Acid Dimers: Time-Dependent Density Matrix Dynamics and Infrared Spectra. J. Chem. Phys. 104, 2869-2882 (1996).

C. Daniel, R. de Vivie-Riedle, M.C. Heitz, J. Manz und P. Saalfrank: From Laser Control of Vibrationally Mediated Photodissociation to Photodesorption: Model Simulations of Breaking Metal-Ligand Bonds in Organometallic Molecules, Clusters, and Adsorbates at Surfaces. Int. J. Quant. Chem. 57, 595-609 (1996).

P. Saalfrank: Theoretical Chemistry in Two Dimensions: Energetics and Quantum Dynamics of Layered Materials and Adsorbate Systems. Habilitationsschrift, Freie Universität Berlin, 86 S. + 11 ausgewählte Arbeiten, Berlin (1996).

1995
P. Saalfrank und T. Klamroth: Quantum Theory of Photodesorption of Neutrals from Metals: Ab Initio Calculations and Active Control. Ber. Bunsenges. Phys. Chem. 99, 1347-1352 (1995).

P. Saalfrank, S. Holloway und G.R. Darling: Theory of Laser-Induced Desorption of Ammonia from Cu(111): State-Resolved Dynamics, Isotope Effects, and Selective SurfacePhotochemistry. J. Chem. Phys. 103, 6720-6734 (1995).

Ch. Scheurer und P. Saalfrank: Density Matrix Model for Hydrogen Transfer in the Benzoic Acid Dimer. Chem. Phys. Lett. 245, 201-208 (1995).

P. Saalfrank: Photodesorption of Neutrals from Metal Surfaces: A Wave Packet Study. Chem. Phys. 193, 119-139 (1995)sup.

1994
P. Saalfrank, R. Baer und R. Kosloff: Density Matrix Description of Laser-Induced, Hot Electron Mediated Photodesorption of NO from Pt(111). Chem. Phys. Lett. 230, 463-472 (1994).

P. Saalfrank und W.H. Miller: Quantum-Mechanical Rates for Gas-Surface Processes. Surface Sci. 303, 206-230 (1994).

P. Saalfrank: Buchbesprechung zu: Die chemische Bindung. Zweite, ergänzte und aktualisierte Auflage, Band 2 von: W. Kutzelnigg, Einführung in die Theoretische Chemie (Verlag Chemie, Weinheim, 1994). Ber. Bunsges. Phys. Chem. 8/94 (1994).

1993
P. Saalfrank und W.H. Miller: Time-Independent Quantum Dynamics of Diatom-Surface Scattering. J. Chem. Phys. 98, 9040-9052 (1993).

P. Saalfrank und J. Ladik: Hartree-Fock Energy Bands of YBa2Cu3O7. Physica C 204, 279-287 (1993).

1992
P. Saalfrank: Quantum Size Effects in Thin Lead Films. Surface Sci. 274, 449-456 (1992).

P. Saalfrank, W. Rümler, H.-U. Hummel und J. Ladik: Total Energies and Gap Engineering in Alternating Layer and Intralayer Substituted Boron-Nitrogen-Carbon Compounds. Synth. Metals 52 , 1-19 (1992).

P. Saalfrank, J. Ladik, R.F. Wood, M.-A. Abdel-Raouf und C.-M. Liegener: Ab initio Cluster and Band Structure Calculations on Systems Modeling La2CuO4: Effects of Interplane Charge Transfer, Madelung Potentials, Doping and Correlation. Physica C 196, 340-356 (1992).

1991
P. Saalfrank: A New Self Consistent Approach for the Inclusion of Madelung Corrections into the Hartree-Fock-Roothaan Method for Solids: Applicatiosupn to Two- and Three-Dimensional Crystals of Intermediate Ionicity. J. Phys.: Condensed Matter 3, 2621-2638 (1991)

P. Saalfrank: Zur Berechnung der Elektronenstruktur keramischer Hochtemperatursupraleiter mittels quantenchemischer ab initio Verfahren. Theoretisch-chemische Dissertation, Universität Erlangen-Nürnberg, 177 S., Erlangen (1991).

1990
P. Saalfrank, M.A. Abdel-Raouf, J. Ladik und R.F. Wood: Electronic Structure of Undoped and Doped La2CuO4: A Hartree-Fock Cluster Study. Phys. Rev. B 41, 8824-8832 (1990).

1989
J. Ladik, P. Saalfrank und R.F. Wood: Theoretical Considerations on High Tc Superconductivity. Int. J. Quant. Chem. QBS 23, 621-630 (1989).

P. Saalfrank, P. Otto und J. Ladik: Studies on the Electronic Structure of Trigonal Selenium und Tellurium Using the Effective Core Potential Approximation. Chem. Phys. Lett. 153, 451-457 (1989).

P. Saalfrank, P. Otto und J. Ladik: Ab initio Hartree-Fock Band Structures of Different Lead Surfaces Using Effective Core Potentials. Solid State Comm. 69, 99-102 (1989).

J. Ladik and P. Saalfrank: Theoretical considerations on High Tc Superconductivity. In: “Meeting of the World Association for Hungarian Scientists living in Hungary and abroad”, S. 55-61 (1989).

1988
P. Saalfrank: Anwendung der Rumpfpotentialmethode bei der Berechnung der Elektronenstruktur schweratomhaltiger Moleküle und Festkörper. Theoretisch-chemische Diplomarbeit, Universität Erlangen-Nürnberg, 90 S., Erlangen (1988).