@article{AndrianovKlamrothSaalfranketal.2005,
  author    = {Andrianov, Igor V. and Klamroth, Tillmann and Saalfrank, Peter and Bovensiepen, U. and Gahl, Cornelius and Wolf, M. M.},
  title     = {Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface},
  issn      = {0021-9606},
  year      = {2005},
  abstract  = {Recent experiments using time- and angle-resolved two-photon photoemission (2PPE) spectroscopy at metal/polar adsorbate interfaces succeeded in time-dependent analysis of the process of electron solvation. A fully quantum mechanical, two-dimensional simulation of this process, which explicitly includes laser excitation, is presented here, confirming the origin of characteristic features, such as the experimental observation of an apparently negative dispersion. The inference of the spatial extent of the localized electron states from the angular dependence of the 2PPE spectra has been found to be non-trivial and system-dependent. (C) 2005 American Institute of Physics},
  language  = {en}
}
@article{AndrianovSaalfrank2006,
  author    = {Andrianov, Ivan and Saalfrank, Peter},
  title     = {Free vibrational relaxation of H adsorbed on a Si(100) surface investigated with the multi-configurational time-dependent Hartree method},
  series = {Chemical physics letters},
  volume    = {433},
  journal   = {Chemical physics letters},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0009-2614},
  doi       = {10.1016/j.cplett.2006.11.067},
  pages     = {91 -- 96},
  year      = {2006},
  abstract  = {The results of a quantum-mechanical study of vibrational relaxation of hydrogen adsorbed on a Si(100) surface with the multi-configurational time-dependent Hartree (MCTDH) method are presented. A two-dimensional subsystem is coupled non-linearly to a bath of harmonic oscillators (phonons of the Si bulk), and the relaxation of subsystem vibrations proceeds primarily via a two-phonon process. Characteristic times of the system evolution agree well with our previous perturbation theory study. The vibrational population decay is non-exponential, exhibiting pronounced recurrences due to finite bath size. The dependence of the lifetimes of the vibrational levels on the bath size and on the coupling details is investigated.},
  language  = {en}
}
@article{AndrianovSaalfrank2006,
  author    = {Andrianov, Ivan and Saalfrank, Peter},
  title     = {Theoretical study of vibration-phonon coupling of H adsorbed on a Si(100) surface},
  issn      = {0021-9606},
  doi       = {10.1063/1.2161191},
  year      = {2006},
  abstract  = {In this paper a perturbation-theory study of vibrational lifetimes for the bending and stretching modes of hydrogen adsorbed on a Si(100) surface is presented. The hydrogen-silicon interaction is treated with a semiempirical bond-order potential. Calculations are performed for H-Si clusters of different sizes. The finite lifetime is due to vibration-phonon coupling, which is assumed to be linear or bilinear in the phonon and nonlinear in the H-Si stretching and bending modes. Lifetimes and vibrational transition rates are evaluated with one- and two-phonon processes taken into account. Temperature effects are also discussed. In agreement with the experiment and previous theoretical treatment it is found that the H-Si (upsilon(s)=1) stretching vibration decays on a nanosecond timescale, whereas for the H-Si (upsilon(b)=1) bending mode a picosecond decay is predicted. For higher-excited vibrations, simple scaling laws are found if the excitation energies are not too large. The relaxation mechanisms for the excited H-Si stretching and the H-Si bending modes are analyzed in detail.},
  language  = {en}
}
@article{BanerjeeKroenerSaalfrank2012,
  author    = {Banerjee, Shiladitya and Kr{\"o}ner, Dominik and Saalfrank, Peter},
  title     = {Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective application to beta-carotene},
  series = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  volume    = {137},
  journal   = {The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr},
  number    = {22},
  publisher = {American Institute of Physics},
  address   = {Melville},
  issn      = {0021-9606},
  doi       = {10.1063/1.4748147},
  pages     = {9},
  year      = {2012},
  abstract  = {The time-dependent approach to electronic spectroscopy, as popularized by Heller and co-workers in the 1980s, is applied here in conjunction with linear-response, time-dependent density functional theory to study vibronic absorption and resonance Raman spectra of beta-carotene, with and without a solvent. Two-state models, the harmonic and the Condon approximations are used in order to do so. A new code has been developed which includes excited state displacements, vibrational frequency shifts, and Duschinsky rotation, i.e., mode mixing, for both non-adiabatic spectroscopies. It is shown that Duschinsky rotation has a pronounced effect on the resonance Raman spectra of beta-carotene. In particular, it can explain a recently found anomalous behaviour of the so-called nu(1) peak in resonance Raman spectra [N. Tschirner, M. Schenderlein, K. Brose, E. Schlodder, M. A. Mroginski, C. Thomsen, and P. Hildebrandt, Phys. Chem. Chem. Phys. 11, 11471 (2009)], which shifts with the change in excitation wavelength.},
  language  = {en}
}
@article{BanerjeeSaalfrank2014,
  author    = {Banerjee, Shiladitya and Saalfrank, Peter},
  title     = {Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids: a study based on time-dependent correlation functions},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {16},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {1},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c3cp53535e},
  pages     = {144 -- 158},
  year      = {2014},
  language  = {en}
}
@article{BanerjeeSaalfrank2014,
  author    = {Banerjee, Shiladitya and Saalfrank, Peter},
  title     = {Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids : a study based on time- dependent correlation functions},
  doi       = {10.1039/C3CP53535E},
  year      = {2014},
  language  = {en}
}
@misc{BanerjeeSaalfrank2013,
  author    = {Banerjee, Shiladitya and Saalfrank, Peter},
  title     = {Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-94542},
  pages     = {144 -- 158},
  year      = {2013},
  abstract  = {The time-dependent approach to electronic spectroscopy, as popularized by Heller and coworkers in the 1980's, is applied here in conjunction with linear-response, time-dependent density functional theory to study vibronic absorption, emission and resonance Raman spectra of several diamondoids. Two-state models, the harmonic and the Condon approximations, are used for the calculations, making them easily applicable to larger molecules. The method is applied to nine pristine lower and higher diamondoids: adamantane, diamantane, triamantane, and three isomers each of tetramantane and pentamantane. We also consider a hybrid species "Dia = Dia" - a shorthand notation for a recently synthesized molecule comprising two diamantane units connected by a C[double bond, length as m-dash]C double bond. We resolve and interpret trends in optical and vibrational properties of these molecules as a function of their size, shape, and symmetry, as well as effects of "blending" with sp2-hybridized C-atoms. Time-dependent correlation functions facilitate the computations and shed light on the vibrational dynamics following electronic transitions.},
  language  = {en}
}
@article{BanerjeeStuekerSaalfrank2015,
  author    = {Banerjee, Shiladitya and Stueker, Tony and Saalfrank, Peter},
  title     = {Vibrationally resolved optical spectra of modified diamondoids obtained from time-dependent correlation function methods},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {17},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  number    = {29},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c5cp02615f},
  pages     = {19656 -- 19669},
  year      = {2015},
  abstract  = {Optical properties of modified diamondoids have been studied theoretically using vibrationally resolved electronic absorption, emission and resonance Raman spectra. A time-dependent correlation function approach has been used for electronic two-state models, comprising a ground state (g) and a bright, excited state (e), the latter determined from linear-response, time-dependent density functional theory (TD-DFT). The harmonic and Condon approximations were adopted. In most cases origin shifts, frequency alteration and Duschinsky rotation in excited states were considered. For other cases where no excited state geometry optimization and normal mode analysis were possible or desired, a short-time approximation was used. The optical properties and spectra have been computed for (i) a set of recently synthesized sp(2)/sp(3) hybrid species with CQC double-bond connected saturated diamondoid subunits, (ii) functionalized (mostly by thiol or thione groups) diamondoids and (iii) urotropine and other C-substituted diamondoids. The ultimate goal is to tailor optical and electronic features of diamondoids by electronic blending, functionalization and substitution, based on a molecular-level understanding of the ongoing photophysics.},
  language  = {en}
}
@misc{BanerjeeStuekerSaalfrank2015,
  author    = {Banerjee, Shiladitya and St{\"u}ker, Tony and Saalfrank, Peter},
  title     = {Vibrationally resolved optical spectra of modified diamondoids obtained from time-dependent correlation function methods},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-86826},
  year      = {2015},
  abstract  = {Optical properties of modified diamondoids have been studied theoretically using vibrationally resolved electronic absorption, emission and resonance Raman spectra. A time-dependent correlation function approach has been used for electronic two-state models, comprising a ground state (g) and a bright, excited state (e), the latter determined from linear-response, time-dependent density functional theory (TD-DFT). The harmonic and Condon approximations were adopted. In most cases origin shifts, frequency alteration and Duschinsky rotation in excited states were considered. For other cases where no excited state geometry optimization and normal mode analysis were possible or desired, a short-time approximation was used. The optical properties and spectra have been computed for (i) a set of recently synthesized sp2/sp3 hybrid species with C[double bond, length as m-dash]C double-bond connected saturated diamondoid subunits, (ii) functionalized (mostly by thiol or thione groups) diamondoids and (iii) urotropine and other C-substituted diamondoids. The ultimate goal is to tailor optical and electronic features of diamondoids by electronic blending, functionalization and substitution, based on a molecular-level understanding of the ongoing photophysics.},
  language  = {en}
}
@article{BanerjeeStuekerSaalfrank2015,
  author    = {Banerjee, Shiladitya and St{\"u}ker, Tony and Saalfrank, Peter},
  title     = {Vibrationally resolved optical spectra of modified diamondoids obtained from time-dependent correlation function methods},
  series = {Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies},
  volume    = {17},
  journal   = {Physical chemistry, chemical physics : PCCP ; a journal of European chemical societies},
  number    = {29},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9084},
  doi       = {10.1039/C5CP02615F},
  pages     = {19656 -- 19669},
  year      = {2015},
  abstract  = {Optical properties of modified diamondoids have been studied theoretically using vibrationally resolved electronic absorption, emission and resonance Raman spectra. A time-dependent correlation function approach has been used for electronic two-state models, comprising a ground state (g) and a bright, excited state (e), the latter determined from linear-response, time-dependent density functional theory (TD-DFT). The harmonic and Condon approximations were adopted. In most cases origin shifts, frequency alteration and Duschinsky rotation in excited states were considered. For other cases where no excited state geometry optimization and normal mode analysis were possible or desired, a short-time approximation was used. The optical properties and spectra have been computed for (i) a set of recently synthesized sp2/sp3 hybrid species with C[double bond, length as m-dash]C double-bond connected saturated diamondoid subunits, (ii) functionalized (mostly by thiol or thione groups) diamondoids and (iii) urotropine and other C-substituted diamondoids. The ultimate goal is to tailor optical and electronic features of diamondoids by electronic blending, functionalization and substitution, based on a molecular-level understanding of the ongoing photophysics.},
  language  = {en}
}