@article{Saalfrank2006, author = {Saalfrank, Peter}, title = {Quantum dynamical approach to ultrafast molecular desorption from surfaces}, series = {Chemical reviews}, volume = {106}, journal = {Chemical reviews}, number = {10}, publisher = {American Chemical Society}, address = {Washington}, issn = {0009-2665}, doi = {10.1021/cr0501691}, pages = {4116 -- 4159}, year = {2006}, language = {en} } @article{Saalfrank2004, author = {Saalfrank, Peter}, title = {Theory of photon- and STM-induced bond cleavage at surfaces}, issn = {1359-0286}, year = {2004}, abstract = {In this contribution, recent advances in the theory of laser and, to a lesser extent, of scanning tunneling microscope (STM) induced cleavage of bonds between an adsorbate and a solid surface, will be reviewed. Special emphasis will be given to the quantum dynamics of electronically non-adiabatic reactions. (c) 2005 Elsevier Ltd. All rights reserved}, language = {en} } @incollection{SaalfrankBedurkeHeideetal.2020, author = {Saalfrank, Peter and Bedurke, Florian and Heide, Chiara and Klamroth, Tillmann and Klinkusch, Stefan and Krause, Pascal and Nest, Mathias and Tremblay, Jean Christophe}, title = {Molecular attochemistry: correlated electron dynamics driven by light}, series = {Advances in quantum chemistry}, volume = {81}, booktitle = {Advances in quantum chemistry}, editor = {Ruud, Kenneth and Br{\"a}ndas, Erkki J.}, publisher = {Elsevier}, address = {Amsterdam [u.a.]}, isbn = {978-0-12-819757-8}, issn = {0065-3276}, doi = {10.1016/bs.aiq.2020.03.001}, pages = {15 -- 50}, year = {2020}, abstract = {Modern laser technology and ultrafast spectroscopies have pushed the timescales for detecting and manipulating dynamical processes in molecules from the picosecond over femtosecond domains, to the attosecond regime (1 as = 10(-18) s). This way, real-time dynamics of electrons after their photoexcitation can be probed and manipulated. In particular, experiments are moving more and more from atomic and solid state systems to molecules, opening the fields of "molecular electron dynamics" and "attosecond chemistry." Also on the theory side, powerful quantum dynamical tools have been developed to rationalize experiments on ultrafast electron dynamics in molecular species.
In this contribution, we concentrate on theoretical aspects of ultrafast electron dynamics in molecules, mostly driven by lasers. The dynamics will be described with the help of wavefunction-based ab initio methods such as time-dependent configuration interaction (TD-CI) or the multiconfigurational time-dependent Hartree-Fock (MCTDHF) methods. Besides a survey of the methods and their extensions toward, e.g., treatment of ionization, laser pulse optimization, and open quantum systems, two specific examples of applications will be considered: The creation and/or dynamical fate of electronic wavepackets, and the nonlinear optical response to laser pulse excitation in molecules by high harmonic generation (HHG).}, language = {en} } @article{SaalfrankJuaristiAlducinetal.2014, author = {Saalfrank, Peter and Juaristi, J. I. and Alducin, Maite and Blanco-Rey, Maria and Muino, R. Diez}, title = {Vibrational lifetimes of hydrogen on lead films : an ab initio molecular dynamics with electronic friction (AIMDEF) study}, series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr}, volume = {141}, journal = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr}, number = {23}, publisher = {American Institute of Physics}, address = {Melville}, issn = {0021-9606}, doi = {10.1063/1.4903309}, pages = {11}, year = {2014}, abstract = {Using density functional theory and Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF), we study the adsorption and dissipative vibrational dynamics of hydrogen atoms chemisorbed on free-standing lead films of increasing thickness. Lead films are known for their oscillatory behaviour of certain properties with increasing thickness, e.g., energy and electron spill-out change in discontinuous manner, due to quantum size effects [G. Materzanini, P. Saalfrank, and P.J.D. Lindan, Phys. Rev. B 63, 235405 (2001)]. Here, we demonstrate that oscillatory features arise also for hydrogen when chemisorbed on lead films. Besides stationary properties of the adsorbate, we concentrate on finite vibrational lifetimes of H-surface vibrations. As shown by AIMDEF, the damping via vibration-electron hole pair coupling dominates clearly over the vibration-phonon channel, in particular for high-frequency modes. Vibrational relaxation times are a characteristic function of layer thickness due to the oscillating behaviour of the embedding surface electronic density. Implications derived from AIMDEF for frictional many-atom dynamics, and physisorbed species will also be given. (C) 2014 AIP Publishing LLC.}, language = {en} } @article{SaalfrankKlamrothHuberetal.2005, author = {Saalfrank, Peter and Klamroth, Tillmann and Huber, C. and Krause, Pascal}, title = {Laser-driven electron dynamics at interfaces}, issn = {0021-2148}, year = {2005}, abstract = {In this paper we present time-dependent, quantum-dynamical simulations of photoinduced processes at solid surfaces involving nonadiabatic transitions of electrons to and from short-lived intermediate excited states. In particular, two-photon photoemission (2PPE) spectra of naked metal surfaces and free-standing metal films are considered. One major problem in both cases is the presence of electron-electron scattering, which is treated here in various ways. The first way is to adopt an open-system density matrix approach, in which a single electron is weakly coupled to a "bath" of other electrons. The second approach is based on a many-electron Schrodinger equation, which is solved with the help of a time-dependent configuration interactions singles (TD-CIS) method}, language = {en} } @article{SaatchiBehlNoecheletal.2015, author = {Saatchi, Mersa and Behl, Marc and N{\"o}chel, Ulrich and Lendlein, Andreas}, title = {Copolymer Networks From Oligo(epsilon-caprolactone) and n-Butyl Acrylate Enable a Reversible Bidirectional Shape-Memory Effect at Human Body Temperature}, series = {Macromolecular rapid communications}, volume = {36}, journal = {Macromolecular rapid communications}, number = {10}, publisher = {Wiley-VCH}, address = {Weinheim}, issn = {1022-1336}, doi = {10.1002/marc.201400729}, pages = {880 -- 884}, year = {2015}, abstract = {Exploiting the tremendous potential of the recently discovered reversible bidirectional shape-memory effect (rbSME) for biomedical applications requires switching temperatures in the physiological range. The recent strategy is based on the reduction of the melting temperature range (T-m) of the actuating oligo(epsilon-caprolactone) (OCL) domains in copolymer networks from OCL and n-butyl acrylate (BA), where the reversible effect can be adjusted to the human body temperature. In addition, it is investigated whether an rbSME in the temperature range close or even above T-m,T-offset (end of the melting transition) can be obtained. Two series of networks having mixtures of OCLs reveal broad T(m)s from 2 degrees C to 50 degrees C and from -10 degrees C to 37 degrees C, respectively. In cyclic, thermomechanical experiments the rbSME can be tailored to display pronounced actuation in a temperature interval between 20 degrees C and 37 degrees C. In this way, the application spectrum of the rbSME can be extended to biomedical applications.}, language = {en} } @article{SachseDawsonKahmen2015, author = {Sachse, Dirk and Dawson, Todd E. and Kahmen, Ansgar}, title = {Seasonal variation of leaf wax n-alkane production and delta H-2 values from the evergreen oak tree, Quercus agrifolia}, series = {Isotopes in environmental and health studies}, volume = {51}, journal = {Isotopes in environmental and health studies}, number = {1}, publisher = {Routledge, Taylor \& Francis Group}, address = {Abingdon}, issn = {1025-6016}, doi = {10.1080/10256016.2015.1011636}, pages = {124 -- 142}, year = {2015}, abstract = {In order to understand the timing of leaf wax synthesis in higher plants, we analysed the variability in leaf wax n-alkane concentration, composition (expressed as average chain length (ACL)), and delta H-2(wax) values as well as plant source water delta H-2 values (xylem and leaf water) in the evergreen tree Quercus agrifolia over a period of 9 months, beginning with leaf flush. We identified three distinct periods of leaf development with the first month following leaf flush being characterized by de novo synthesis and possibly removal of n-alkanes. During the following 3 months, n-alkane concentrations increased sevenfold and delta H-2(wax) and ACL values increased, suggesting this period was the major leaf wax n-alkane formation period. During the remaining 4 months of the experiment, stable values suggest cessation of leaf wax n-alkane formation. We find that n-alkane synthesis in Q. agrifolia takes place over 4 months, substantially longer than that observed for deciduous trees.}, language = {en} } @article{SaintEspesChapuisatZuhrt1994, author = {Saint-Esp{\´e}s, C{\´e}cile and Chapuisat, Xavier and Zuhrt, Christian}, title = {A weak-mode representation of floppy molecules. III : theoretical assignment of spectroscopic states}, year = {1994}, language = {en} } @article{SalamaNeumannGuenteretal.2014, author = {Salama, Ahmed and Neumann, Mike and G{\"u}nter, Christina and Taubert, Andreas}, title = {Ionic liquid-assisted formation of cellulose/calcium phosphate hybrid materials}, series = {Beilstein journal of nanotechnology}, volume = {5}, journal = {Beilstein journal of nanotechnology}, publisher = {Beilstein-Institut zur F{\"o}rderung der Chemischen Wissenschaften}, address = {Frankfurt, Main}, issn = {2190-4286}, doi = {10.3762/bjnano.5.167}, pages = {1553 -- 1568}, year = {2014}, abstract = {Cellulose/calcium phosphate hybrid materials were synthesized via an ionic liquid-assisted route. Scanning electron microscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy, X-ray diffraction, infrared spectroscopy, and thermogravimetric analysis/differential thermal analysis show that, depending on the reaction conditions, cellulose/hydroxyapatite, cellulose/ chlorapatite, or cellulose/monetite composites form. Preliminary studies with MC3T3-E1 pre-osteoblasts show that the cells proliferate on the hybrid materials suggesting that the ionic liquid-based process yields materials that are potentially useful as scaffolds for regenerative therapies.}, language = {en} } @phdthesis{Salert2013, author = {Salert, Beatrice}, title = {Synthese und Charaterisierung phosphorszenter Seitenkettenpolymere f{\"u}r effiziente organische Leuchtdioden}, address = {Potsdam}, pages = {177 S.}, year = {2013}, language = {de} }