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2001[X]
41Author    Bassano VacchiniRequires cookie*
 Title    Brownian Motion: the Quantum Perspective  
  Reference    Z. Naturforsch. 56a, 230—233 (2001); received February 6 2001 
  Published    2001 
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 Identifier    ZNA-2001-56a-0230 
 Volume    56 
42Author    Z. NaturforschRequires cookie*
 Title    A Neutron and X-ray Diffraction Study of the Structure of Nd Phosphate Glasses  
 Abstract    Diffraction experiments were performed on two (Nd203)x(P205)i_ x glasses for studying the en­ vironmental order of the Nd3+ cations. In case of the metaphosphate glass (x = 0.25) a combination of X-ray and neutron diffraction data was used to separate the N d-0 and 0 -0 first neighbor peaks. An N d-0 coordination number of 6.6±0.3 and a mean N d-0 distance of (0.239±0.001) nm were determined. In the ultraphosphate glass studied (x = 0.20) these values increase to 6.9±0.3 and (0.240±0.001) nm where the N d-0 coordination number is equal to the number of terminal oxygen atoms (0 T) which are available for coordination of each Nd3+ cation. This indicates the formation of NdOn polyhedra not sharing any O atom where also all 0 T's are in N d-0T-P positions. In the metaphosphate glass the NdO" polyhedra have to share some 0 T sites. 
  Reference    Z. Naturforsch. 56a, 237—243 (2001); received January 8 2001 
  Published    2001 
  Keywords    Neutron Scattering, X-ray Scattering, Short-range Order, Phosphate Glasses 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0237.pdf 
 Identifier    ZNA-2001-56a-0237 
 Volume    56 
43Author    E. Mikuli, A. Migdał-Mikuli, I. Natkanieca, B. GradRequires cookie*
 Title    Phase Transitions and Water Dynamics of [Co(H20 ) 6](C104)2 and [Mn(H20 ) 6](BF4)2 Studied by Neutron Scattering Methods  
 Abstract    Inelastic incoherent neutron scattering (IINS) spectra and neutron powder diffraction (NPD) patterns, registered for [Co(H20) 6](C104)2 at 18 -270 K and for [Mn(H20) 6](BF4)2 at 18 -230 K, provided evidence that these crystals possess three solid phases in these ranges of temperatures. In both compounds the phase transition occurring at T C3 is connected with a change of the crystal structure, and that occurring at T C2 with a change in the rate of the reorientational motions of H20 ligands. 
  Reference    Z. Naturforsch. 56a, 244 (2001); received December 12 2000 
  Published    2001 
  Keywords    Hexaaquacobalt(II) chlorate(VII) and Hexaaquamanganese(II) tetrafluoroborate, Phase Transitions, Structural Changes, Water Reorientation, Neutron Scattering 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0244.pdf 
 Identifier    ZNA-2001-56a-0244 
 Volume    56 
44Author    Shao-Yi Wu, Wen-Chen ZhengRequires cookie*
 Title    Theoretical Studies of the g Factors for Co2+ in MgO and CaO Crystals  
 Abstract    This paper presents a cluster approach to the calculation of the g factors for 3d7 ions in cubic oc­ tahedral crystals, in which the parameters related to the configuration interaction and the covalency reduction effects are obtained from optical spectra of the studied crystals, and so no adjustable parameters are applied. From the approach, the g factors for MgO:Co2+ and CaO:Co2+ are cal­ culated. The calculated results show good agreement with the observed values. The experimental values of g < 4.333 (the first order value in absence of configuration and covalency interactions) for MgO:Co2+ and g > 4.333 for CaO:Co2+ are also explained. 
  Reference    Z. Naturforsch. 56a, 249—252 (2001); received October 13 2000 
  Published    2001 
  Keywords    Electron Paramagnetic Resonance (EPR), Crystal-field Theory, Co2+ Ion, MgO, CaO 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0249.pdf 
 Identifier    ZNA-2001-56a-0249 
 Volume    56 
45Author    Shao-Yi Wu, Wen-Chen ZhengRequires cookie*
 Title    Spin-lattice Coupling Coefficient G ^ of KMgF3:Mn2+ Calculated from Two Cases  
 Abstract    The high (fourth) order perturbation formulas based on the dominant spin-orbit coupling mech­ anism for the zero-field splittings D m of a 6S-state ion in trigonal symmetry and E [ha in rhombic symmetry are derived from the strong field scheme. Two analytic expressions of the spin-lattice coupling coefficient G 4 4 obtained from the formulas of and E rho are established by using a simple and uniform method. Based on the two expressions, the coefficients G 4 4 for KMgF3:Mn2+ are calculated in two cases. The results show that the lowest (third) order perturbation formulas of and E ^ 0 are too simple and too approximate to give reasonable and consistent values of G 44, whereas when the fourth-order perturbation terms D (^ and E ^ 0 are considered, the calculated values of G 44 (= G 44 + G '^) in both cases are not only close to each other, but also in agreement with the observed value. So, the fourth-order perturbation terms cannot be neglected. 
  Reference    Z. Naturforsch. 56a, 253—256 (2001); received November 28 2000 
  Published    2001 
  Keywords    Spin-lattice Coupling Coefficient, Electron Paramagnetic Resonance (EPR), Crystal-field Theory, Mn2+, KMgF3 PACS: 7630Fc, 7170Ch 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0253.pdf 
 Identifier    ZNA-2001-56a-0253 
 Volume    56 
46Author    G. Czechowski, S. Czerkas3, J. JadżynRequires cookie*
 Title    The Elastic Constants of Nematic /i-Hexylcyanobiphenyl Determined with the Capacitance Method  
 Abstract    The splay (K n) and bend (K 33) elastic constants of n-hexylcyanobiphenyl (C6H 13-Ph-Ph-C=N) were determined from the voltage (U) dependence of the capacitance (C) of the planar nematic cell with a small molecular pretilt angle. The capacitance changes are due to distortion of the director n driven by the applied electric field. K u was obtained from the Freedericksz threshold voltage (C/th) and K 33 from the C(U) dependence above the threshold voltage by means of the method proposed by Gruler et al. and Uchida et al. The significance of the pretilt angle in the determination of K-m is discussed. 
  Reference    Z. Naturforsch. 56a, 257—261 (2001); received January 5 2001 
  Published    2001 
  Keywords    Elastic Constants, Nematic, n-Hexylcyanobiphenyl, Pretilt Angle 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0257.pdf 
 Identifier    ZNA-2001-56a-0257 
 Volume    56 
47Author    H. Schmalfuss, W. Weissflog, A. Würflinger3, S. Masberg3, G. M. Schneider3Requires cookie*
 Title    Thermodynamic Measurements on Selected Liquid Crystals at Normal and Elevated Pressures  
 Abstract    Densities have been determined for two 5-n-alkyl-2-(4-isothiocyanatophenyl)-l,3-dioxanes (6DBT, 10DBT), 4-n-tetradecyl-4'-cyanobiphenyl (14CB), 4-n-octyl-4'-thiocyanatobiphenyl (8BT) and two laterally aryl-branched mesogens 4-cyanobenzyl 5-(4-n-octyloxybenzoyloxy)-2-undecyloxybenzoate (4CNOUB), 3-cyanobenzyl 2,5-bis(4-n-octyloxybenzoyloxy)benzoate (3CN-BOB). The densities have been measured in the isotropic, nematic (only 3CNBOB) and smectic phases with a vibrating tube densimeter. The densities decrease with increasing alkyl chain length within a homologous series. Furthermore the enthalpy changes accompanying the phase transitions have been determined by DSC. 
  Reference    Z. Naturforsch. 56a, 262—266 (2001); received December 5 2000 
  Published    2001 
  Keywords    Specific Volumes, Density, DSC, Liquid Crystals, Thermodynamics 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0262.pdf 
 Identifier    ZNA-2001-56a-0262 
 Volume    56 
48Author    G. Concas, C. Muntoni, G. Spano, M. Bettinelli3, A. Speghini3Requires cookie*
 Title    Mössbauer Investigation of Eu3+ Site Occupancy and Eu-O Covalency in Y20 3 and Gd20 3 Nanocrystals  
 Abstract    Samples of nanocrystalline Yj 8Euo.20 3 and G d18Euo20 3 were examined by 151Eu Mössbauer spectroscopy. The degree of covalency of the E u-0 bond has been studied. The spectrum of the cubic Yj gEuo 20 3 sample has been resolved into 2 contributions due to europium in the C3i and C2 sites, for the first time in 151Eu Mössbauer spectroscopy. The degree of covalency and the electric field gradient of the 2 sites has been compared. The occupancy, by the lanthanide ion, of the more and less symmetric sites in the cubic structure of Yj gEuo 20 3 has been investigated and discussed. 
  Reference    Z. Naturforsch. 56a, 267—272 (2001); received November 11 2000 
  Published    2001 
  Keywords    Europium, Yttrium, Oxides, Nanocrystals, 151Eu Mössbauer Spectroscopy 
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 Identifier    ZNA-2001-56a-0267 
 Volume    56 
49Author    Masahiko Matsumiya, Ryuzo Takagi3Requires cookie*
 Title    Molecular Dynamics Simulation of the Internal Mobilities in Molten (D y ^ K ) Cl  
 Abstract    Molecular dynamics simulations have been performed on molten (Dyi/3,K)C1 at 1093 K in order to compare the calculated self-exchange velocity (SEV), self-diffusion coefficient (D) and electrical con­ ductivity with the corresponding experimental results. It was found that SEV, v, and D of potassium de­ crease with increasing concentration of dysprosium, as expected from the internal mobility, b. The decrease of bK, vK, and DK are ascribed to the tranquilization effect by Dy3+ which strongly inter­ acts with CP. On the contrary, bDy, vDy, and £>Dy increase with increasing concentration of Dy3+. This may be attributed to the stronger association of Dy3+ with Cl~ due to the enhanced charge asym­ metry of the two cations neighboring to the Cl-. In addition, the sequence of the calculated SEV's, D's and electrical conductivities for the various compositions were consistent with those of the referred ex­ perimental results. 
  Reference    Z. Naturforsch. 56a, 273—278 (2001); received January 22 2001 
  Published    2001 
  Keywords    Electrical Conductivity, Internal Cation Mobility, Molten DyCl3-KCl, Molecular Dynam­ ics Simulation, Self-exchange Velocity, Self-diffusion Coefficient 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0273.pdf 
 Identifier    ZNA-2001-56a-0273 
 Volume    56 
50Author    Masahiko Matsumiya, Ryuzo Takagi3Requires cookie*
 Title    Estimation of the Enrichment of Cs in Molten Chloride and Fluoride Systems by Molecular Dynamics Simulation  
 Abstract    For the pyrochemical reprocessing of spent metallic fuels in molten salt baths it is of importance to estimate the enrichment degree of Cs. A molecular dynamics simulation has been executed on molten (Li, Na, Cs)Cl at 900 K and (Li, Na, Cs)F at 925 K for various compositions in order to calculate the relative differences in the internal cation mobilities of Cs in molten LiCl-NaCl equimolar mixtures and the LiF-NaF eutectic. According to these results the self-exchange velocities of Li+, Na+ and Cs+ with respect to Cl" and F~ have similar tendencies at each composition, and Cs can be enriched effectively up to xCs = 0.5 -0.6 in LiCl-NaCl melts. In addition, the sequence of the calculated self-diffusion coefficients for various compositions was in a fair agreement with that of the obtained self-exchange velocities. 
  Reference    Z. Naturforsch. 56a, 279—287 (2001); received December 8 2000 
  Published    2001 
  Keywords    Molten Ternary Fluorides, Molecular Dynamics Simulation, Internal Cation Mobility, Self-exchange Velocity, Self-diffusion Coefficient 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0279.pdf 
 Identifier    ZNA-2001-56a-0279 
 Volume    56 
51Author    V. N. Mirny, V. V. Trachevski, T. A. MimayaRequires cookie*
 Title    Nuclear Magnetic Resonance Study of Caesium-133 in Binary Molten Trifluoroacetate Salt Mixtures  
 Abstract    The chemical shifts of Cs+ in binary melts of caesium trifluoroacetate with lithium, sodium, potassium or thallium trifluoroacetates have been studied as a function of composition. An influence of added foreign cations on chemical shift of caesium nuclei has been found. The nature of the intra-and intermolecular paramagnetic contributions into the shifts of 133Cs is discussed. 
  Reference    Z. Naturforsch. 56a, 288—290 (2001); received November 30 2000 
  Published    2001 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0288.pdf 
 Identifier    ZNA-2001-56a-0288 
 Volume    56 
52Author    I. Grabchev, I. Moneva, E. Wolarz3, D. Bauman3, S. StoyanovbRequires cookie*
 Title    Spectral Properties of 3-Benzanthrone Derivative Dyes in Isotropic Solvents, Polymer Film and Liquid Crystal  
 Abstract    Some recently synthesized benzanthrone derivatives bearing azomethine and oxy groups at C-3 po­ sition have been systematically studied. The influence of the substituents and of the environment (iso­ tropic and anisotropic media) on the absorption and fluorescence of the dyes and their vibronic transi­ tions is discussed in this paper. 
  Reference    Z. Naturforsch. 56a, 291—296 (2001); received January 24 2001 
  Published    2001 
  Keywords    3-Benzanthrone Derivatives, Azomethine and Oxy substitutes, Absorption, Fluorescence, Vibronic Structure 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0291.pdf 
 Identifier    ZNA-2001-56a-0291 
 Volume    56 
53Author    Satoshi Yanase, Takao OiaRequires cookie*
 Title    A b initio Molecular Orbital Calculations of Reduced Partition Function Ratios of Hydrated Lithium Ions in Ion Exchange Systems  
 Abstract    Molecular orbital (MO) calculations at the HF/6-31G(d) level were carried out for the aquolithium ions, Li+(H20)" (n = 3, 4, 5, 6, 8, 10 and 12) and the aquolithium ions interacting with the methyl sul­ fonate ion (MeS-), Li+MeS~(H20)" (n = 0, 3,4, 5, 6, 7, 8 and 10) which were, respectively, intended to be substitutes for lithium species in the solution and resin phases of ion exchange systems for lithium isotope separation. For each of the species considered, at least one optimized structure with no negative frequency was obtained, and the 7Li-to-6Li isotopic reduced partition function ratio (RPFR) was esti­ mated for the optimized structure. The solvation number in the primary solvation sphere was four, both in the solution and resin phases; three waters and MeS" formed the primary solvation sphere in the res­ in phase. Additional water molecules moved off to the secondary solvation sphere. It was found that consideration on the primary solvation sphere alone was insufficient for estimations of reduced parti­ tion function ratios of aquolithium ions. Although the agreement between the experimentally obtained lithium isotope fractionation and the calculated results is not satisfactory, it is pointed out that the HF/6-31 G(d) level of the theory is usable for elucidation of lithium isotope effects in aqueous ion exchange systems. 
  Reference    Z. Naturforsch. 56a, 297—306 (2001); received February 15 2001 
  Published    2001 
  Keywords    Ab initio Molecular Orbital Calculations, Reduced Partition Function Ratios, Hydrated Lithium Ion, Lithium Isotope Effects, Ion Exchange 
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 Identifier    ZNA-2001-56a-0297 
 Volume    56 
54Author    Ante Graovacab, Ivan Gutmanc, PeterE. Johnd, Dusica Vidovicc, Ivana VlahaRequires cookie*
 Title    On Statistics of Graph Energy  
 Abstract    The energy EG of a graph G is the sum of the absolute values of the eigenvalues of G. In the case whene G is a molecular graph, EG is closely related to the total ^-electron energy of the corresponding conjugated molecule. We determine the average value of the difference between the energy of two graphs, randomly chosen from the set of all graphs with n vertices and m edges. This result provides a criterion for deciding when two (molecular) graphs are almost coeneigetic. 
  Reference    Z. Naturforsch. 56a, 307—311 (2001); received January 26 2001 
  Published    2001 
  Keywords    Energy (of graph), Total jr-electron Energy, Coenergetic Graphs 
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 Identifier    ZNA-2001-56a-0307 
 Volume    56 
55Author    Engui FanRequires cookie*
 Title    Travelling Wave Solutions for Two Generalized Hirota-Satsuma Coupled KdV Systems  
 Abstract    In this paper we present an extended tanh method that utilizes symbolic computations to obtain more travelling wave solutions for two generalized Hirota-Satsuma coupled KdV systems in a unified way. The key idea of this method is to taJke full advantage of a Riccati equation involving a parameter and use its solutions to replace the tanh-function by the tanh method. It is quite interesting that the numbers and types of the travelling wave solutions can be judged from the sign of the parameter. In this paper we investigate the two generalized Hirota-Satsuma coupled KdV systems 
  Reference    Z. Naturforsch. 56a, 312—318 (2001); received January 3 2001 
  Published    2001 
  Keywords    Generalized Hirota-Satsuma Coupled KdV System, Travelling Wave Solution, Symbolic Computation 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0312.pdf 
 Identifier    ZNA-2001-56a-0312 
 Volume    56 
56Author    DurgaPrasad OjhaRequires cookie*
 Title    Nematogenic Behaviour of a Cyano-Compound Using Quantum Mechanics and Computer Simulations  
 Abstract    Using quantum mechanics and intermolecular forces, the molecular ordering of a nematogenic cya-no-compound, 5-(frans-4-ethylcyclohexyl)-2-(4-cyanophenyl)-pyrimidine (ECCPP), has been exam­ ined. The CNDO/2 method has been employed to evaluate the net atomic charge and the dipole mo­ ment components at each atomic centre of the molecule. The configuration energy has been computed using the modified Rayleigh-Schrödinger perturbation method at intervals o f 1Ä in translation and 10P in rotations, and corresponding probabilities have been calculated using Maxwell-Boltzmann statistics. The flexibility of various configurations has been studied in terms of the variation of the probability due to small departures from the most probable configuration. All possible geometrical arrangements between a molecular pair have been considered during stacking, in-plane and terminal interactions, and the most favourable configuration of pairing has been obtained. An attempt has been made to under­ stand the behaviour of the molecules in terms of their relative order. The results have been compared with those obtained for other nematogens like DPAB [4,4'-di-n-propoxy-azoxybenzene] and EMBAC [ethyl 4-(4'-methoxybenzylidene amino) cinnamate]. 
  Reference    Z. Naturforsch. 56a, 319—325 (2001); received February 6 2000 
  Published    2001 
  Keywords    ECCPP, CNDO/2 Method, Intermolecular Forces, Computer Simulation 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0319.pdf 
 Identifier    ZNA-2001-56a-0319 
 Volume    56 
57Author    Shao-Yi Wu, Wen-Chen ZhengRequires cookie*
 Title    Investigations of the EPR Parameters and Local Structures for Two Tetragonal Cr3* Centers in NH4C1 Crystal  
 Abstract    In this paper, the zero-field splittings D and g factors g», g± at room temperature for two tetragonal Cr3+ centers in NH4Cl:Cr3+ crystal have been investigated by a two-spin-orbit (S.O)-parameter model, in which both the contribution due to the S.O. coupling of central d3 ion and that of ligands are considered. From the investigations, the signs of zero-field splitting and the local structures of both centers are ob­ tained. The electron paramagnetic resonance parameters D, g^ and g± of both centers are also explained. 
  Reference    Z. Naturforsch. 56a, 326—3 (2001); received February 1 2001 
  Published    2001 
  Keywords    Spin-orbit Coupling, Electron Paramagnetic Resonance (EPR), Crystal-field Theory, Cr3+, NH4CI4 PACS: 7630Fc, 7170Ch 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0326.pdf 
 Identifier    ZNA-2001-56a-0326 
 Volume    56 
58Author    F. Klapper, R. Lewen, S. R. Gendriesch, G. Belov, WinnewisserRequires cookie*
 Title     
 Abstract    The five lowest rotational transitions of 12C180 (J =2*-1 to J = 6 * -5) have been measured by saturation dip spectroscopy with an experimental accuracy of 1 to 1.5 kHz, employing phase-stabilized backward-wave oscillators. The five J rotational transitions cover the frequency range between 219 and 658 GHz. In addition, we have measured in the Doppler limited mode the rotational transitions 7 = 1 «-0, 7 = 7 « -6 and J = 8 * -7. The accuracy achieved for the individual frequencies ranges between 5 and 20 kHz. Moreover the three rotational transitions 7 = 1 6 « -15 to 7 = 1 8 * -17 in the fre­ quency region 1.7-2.0 THz were measured with an accuracy of 15 to 30 kHz by using the Cologne side­ band spectrometer for terahertz applications COSSTA. 
  Reference    Z. Naturforsch. 56a, 329 (2001); received February 23 2001 
  Published    2001 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0329.pdf 
 Identifier    ZNA-2001-56a-0329 
 Volume    56 
59Author    E. J. BaranRequires cookie*
 Title    Mean Amplitudes of Vibration of Iodine Trifluoride  
 Abstract    Mean amplitudes of vibration of IF3 have been calculated from vibrational spectroscopic data in the temperature range between 0 and 1000 K. Bond properties of the molecule are dis­ cussed on the basis of these results. Some comparison with relat­ ed species are made. 
  Reference    Z. Naturforsch. 56a, 333 (2001); received January 12 2001 
  Published    2001 
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 Identifier    ZNA-2001-56a-0333_n 
 Volume    56 
60Author    G. Vöhringer, J. RichterRequires cookie*
 Title    Molecular Dynamics Simulation of Molten Alkali Nitrates  
 Abstract    Molecular dynamics (MD) simulations have been performed for several pure alkali nitrate melts. Special attention was paid to the examination o f the interaction potential: macroscopic quantities like pressure were calculated and compared with real values. To improve the results the commonly used potential for alkali nitrates (Coulomb pair potential and Born-type repulsion) has been extended by a short-range-attraction term to meet the real behaviour o f the liquid. With these improved potentials, simulations of pure L iN 0 3, N a N 0 3, K N 0 3, and R b N 0 3 have been performed with special regard to the influence of size and mass o f the cations on the transport effects to show analogies to isotope effects. The calculated self diffusion coefficients (SDC) have been compared to results obtained with the NMR spin echo method. 
  Reference    Z. Naturforsch. 56a, 337—341 (2001); received April 2 2001 
  Published    2001 
  Keywords    Simulation, Molecular Dynamics, Interaction Potential, Alkali Nitrate, Melt 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0337.pdf 
 Identifier    ZNA-2001-56a-0337 
 Volume    56 
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