TY  - GEN
A1  - Banerjee, Shiladitya
A1  - Saalfrank, Peter
T1  - Vibrationally resolved absorption, emission and resonance Raman spectra of diamondoids
BT  - a study based on time-dependent correlation functions
N2  - 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.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 238 
KW  - adamantane
KW  - models
KW  - molecules
KW  - states
KW  - thermochemistry
Y1  - 2013
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-94542
SP  - 144
EP  - 158
ER  - 
TY  - GEN
A1  - Wessig, Pablo
A1  - Gerngroß, Maik
A1  - Pape, Simon
A1  - Bruhns, Philipp
A1  - Weber, Jens
T1  - Novel porous materials based on oligospiroketals (OSK)
N2  - New porous materials based on covalently connected monomers are presented. The key step of the synthesis is an acetalisation reaction. In previous years we used acetalisation reactions extensively to build up various molecular rods. Based on this approach, investigations towards porous polymeric materials were conducted by us. Here we wish to present the results of these studies in the synthesis of 1D polyacetals and porous 3D polyacetals. By scrambling experiments with 1D acetals we could prove that exchange reactions occur between different building blocks (evidenced by MALDI-TOF mass spectrometry). Based on these results we synthesized porous 3D polyacetals under the same mild conditions.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 175 
KW  - construction
KW  - frameworks
KW  - membranes
KW  - microporous organic polymers
KW  - models
KW  - molecular rods
KW  - sorption
Y1  - 2014
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-74466
SP  - 31123
EP  - 31129
ER  - 
TY  - GEN
A1  - Cherstvy, Andrey G.
A1  - Chechkin, Aleksei V.
A1  - Metzler, Ralf
T1  - Particle invasion, survival, and non-ergodicity in 2D diffusion processes with space-dependent diffusivity
N2  - We study the thermal Markovian diffusion of tracer particles in a 2D medium with spatially varying diffusivity D(r), mimicking recently measured, heterogeneous maps of the apparent diffusion coefficient in biological cells. For this heterogeneous diffusion process (HDP) we analyse the mean squared displacement (MSD) of the tracer particles, the time averaged MSD, the spatial probability density function, and the first passage time dynamics from the cell boundary to the nucleus. Moreover we examine the non-ergodic properties of this process which are important for the correct physical interpretation of time averages of observables obtained from single particle tracking experiments. From extensive computer simulations of the 2D stochastic Langevin equation we present an in-depth study of this HDP. In particular, we find that the MSDs along the radial and azimuthal directions in a circular domain obey anomalous and Brownian scaling, respectively. We demonstrate that the time averaged MSD stays linear as a function of the lag time and the system thus reveals a weak ergodicity breaking. Our results will enable one to rationalise the diffusive motion of larger tracer particles such as viruses or submicron beads in biological cells.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - paper 168 
KW  - adenoassociated virus
KW  - anomalous diffusion
KW  - cytoplasm
KW  - endosomal escape
KW  - escherichia-coli
KW  - infection pathway
KW  - intracellular-transport
KW  - living cells
KW  - models
KW  - trafficking
Y1  - 2014
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-74021
IS  - 168
SP  - 1591
EP  - 1601
ER  -