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In this work, the comparison is enhanced by restrictions to molecular dynamics propagations based on the Raman and Raman optical activity spectra. ... The information about molecular structure coded in the optical spectra must often be deciphered by complicated computational procedures. ... Theory Spectra-Restricted Molecular Dynamics Let us suppose that we can generate an average or instantaneous spectrum S i,k at each time step i of the MD propagation, k is the wavelength. ...doi:10.1002/jcc.21123 pmid:18816457 fatcat:cjcr7pbnu5byzkngrwdmkic5pa
The incorporation of alternating meta-phenylene and para-phenylene rings restricts conjugation with respect to poly͑para-phenylenevinylene͒ derivatives. ... The reduced symmetry of 1,3-PPV modifies optical selection rules, resulting in strong overlap of the fluorescence spectrum with excited state absorption by charged polarons. ... states, which causes a transfer of oscillator strength from allowed to forbidden optical transitions. ...doi:10.1103/physrevb.62.15718 fatcat:mt3awwj35fefdepkqv2wymjk44
 We also attempted imposing geometry restrictions derived from optical spectra during molecular dynamics simulations. ...  To some extent, the "classical" VOA spectra can already be utilized to follow the molecular dynamics. ...doi:10.1002/cphc.200900383 pmid:19514025 fatcat:5c3kphwrkngwdjygh3vbagk4rq
Restriction of the molecular geometry opens up a novel pathway in the cyclization reaction of a photochromic dithiazolylarylene derivative. ... Decay-associated spectra (DAS) obtained from the global analysis of the transient absorption spectra of DTA(o). ... Continuous visible light from a Xenon lamp (LAX-103, Asahi Spectra, 400-700 nm) equipped with a mirror module (LAX-VIS 400-700, Asahi Spectra) was irradiated into the sample solution to keep the concentration ...doi:10.1039/d0ra03523h pmid:35520419 pmcid:PMC9054205 fatcat:fd765gnmejclfojoicpggzcyuq
We compared the relaxation dynamics and the time-resolved anisotropic relaxation properties of these two molecules in liquid solution and in bulk film. ... The value of anisotropy for Azo-2 remained almost constant at about 0.2 in bulk film but decayed slowly from 0.3 in liquid solution. ... To understand the signicantly different relaxation dynamics of these samples, we must look back to the molecular structures of these azobenzene derivatives. ...doi:10.1039/c3tc30879k fatcat:hmnk4djfifh6hizdupknmwny3q
How do the derived cluster properties compare with previous results from optical studies? ... They do not always agree with optical spectroscopic ages. Adding optical data sometimes leads to the rejection of the solar neighbourhood extinction law. ... In most cases, the near-IR molecular bands of the models at the ages derived from optical studies are marginally acceptable or too weak. ...doi:10.1051/0004-6361:200809439 fatcat:crnekarzhvdnfah6tegmm3qgni
Astronomy and Astrophysics
We note that the molecular clouds analysed here are known to be closely associated with Gould belt; therefore their kinematical properties may differ from the average properties of local H1 which is only ... Dickey et al. (1978) and Melbold et al. (1982) claimed that H1 clouds with low optical depths (t<0.1) have larger velocity dispersions (< V,2)'/?+11kms~') than high optical depth clouds (<V,2>"? ...
The change from liquid to solid-like Brillouin spectra is explained using frequency dependent elasto-optic constants. ... The observation of a Rytov Dip in a system of optically isotropic particles is predicted for slow enough viscoelastic relaxation. ... Depolarized spectra of molecular liquids are explained with the anisotropy of the molecular polarizability tensor. 6'7 In gases and simple liquids of optically isotropic particles multiple scattering ...doi:10.1063/1.461436 fatcat:eivq3uuaozemhcep53tv3k5bpm
Accuracy in Trace Analysis Ar'(Ar,Ar)Ar~  to determine the target thickness [B]L }, followed by ii) the experiment associated with figure 1(a) of  . ... A dynamically correct instrument is kinetically well behaved if the a derived from eq (1) equals the o-from eq (2) for a charge transfer reaction with a= 1. ... Work from this lab [10,    when a-derived from eq (1) equals a, from eq (2), (3) , etc.  . ...doi:10.6028/jres.093.106 fatcat:aj7ojuafxrgkpeyajnh4tzrhoe
Transfer of molecular property tensors (force field, dipole derivatives, polarizabilities, etc.) from smaller fragments to bigger molecules is powerful tool to calculate molecular vibrational spectra. ... In the second part of the study, tensor derivatives are transferred from smaller fragments to model valinomycin and insulin molecules, and the resultant tensor derivatives and ROA spectra compared to benchmark ... This study was performed with the support from the Academy of Sciences (M200550902), the KONTAKT II MSMT program (LH11033), Czech Science Foundation (P208/11/0105), Luna, Metacentrum and University of ...doi:10.1135/cccc2011018 fatcat:yoxqshx7njgujbiodyvwvmcghi
The effect of molecular mass on the segmental dynamics of poly͑methyl acrylate͒ ͑PMA͒ adsorbed on silica was studied using deuterium quadrupole-echo nuclear magnetic resonance ͑NMR͒ and modulated differential ... This heterogeneity was consistent with a motional gradient with more-mobile segments near the polymer-air interface and the less-mobile species near the polymer-silica interface. ... FIG. 6 . 6 MDSC thermograms ͑derivative mode͒ for bulk and adsorbed PMA with different molecular masses. FIG. 8 . 8 The Boltzmann-corrected intensity curves obtained from the NMR experiments. ...doi:10.1063/1.2219739 pmid:16942241 fatcat:k6sj7smzxffnfmgkuydt6nvkzm
So far, hydrostatic model atmospheres have been used in most cases to analyse photospheric spectra, neglecting the effects of dynamics. ... Time-dependent dynamics is an important ingredient for understanding the atmospheres of pulsating AGB stars. ... In contrast, Bessell et al. (1996) and Scholz (1992) based their investigations on photospheric models calculated with a variable inner boundary derived from the dynamic models of Wood (1990) . ...doi:10.1017/s0074180900203021 fatcat:zhtteebb2bfp7au3a2efqxxiwe
This highly discretized structure of the molecular gas traced in CO suggest that the gas dynamics inside molecular clouds could be better described by the properties of a fully-resolved macroscopic turbulence ... Combined with the presence of multiple components detected in our C^18O spectra, these opacity effects seem to be also responsible of the highly supersonic linewidths ( M>8-10) detected in the broadest ... A.H. gratefully acknowledges support from Ewine van Dishoeck, John Tobin, and Magnus Persson during his stay at the Leiden Observatory. ...doi:10.1051/0004-6361/201527319 fatcat:xwaw6ja5mbetvamphs5brbhdze
In order to estimate whether induced optical activity in chiral complexes interferes with the signal of peptide vibrations, the vibrational circular dichroism (VCD) spectra of TPP were simulated. ... No significant contribution to VCD signal from the TPP residue was found in experimental spectra. ... This is important for the interpretation of the vibrational optical activity, which is based primarily on quantum-chemical modeling. 5 Many spectroscopic properties can be derived from the symmetry rules ...doi:10.1002/(sici)1520-636x(2000)12:4<191::aid-chir5>3.0.co;2-w pmid:10790189 fatcat:w2por6yykrdcxaehi37tgcyk2i
Astronomy and Astrophysics
outflow which is perfectly aligned with the optical jet HH 46/47 and originating from the same source. ... The derived values for outflow mass and mechanical luminosity are at the lower end of the range known from compiled lists of molecular outflows (e.g. Lada 1985). ...
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