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81.
A path-integral molecular dynamics technique for strongly interacting atoms using ab initio potentials derived from density functional theory is implemented. This allows the efficient inclusion of nuclear quantum dispersion in ab initio simulations at finite temperatures. We present an application to the quantum cluster H
5
+
. 相似文献
82.
83.
Michael Grätzel 《Journal of Sol-Gel Science and Technology》1994,2(1-3):673-677
Transparent nanocrystalline films of oxide semiconductors such as TiO2 and Fe2O3 have been prepared on a conducting glass support employing a sol-gel procedure. The films are composed of nanometer-sized particles sintered together to allow for percolative charge carrier transport. The internal surface of these films is very high, roughness factors of the order of 1000 being readily obtained. Electric polarization was applied for forward and reverse biasing of the films and the resulting optical changes have been analyzed to derive their flat band potential. Band gap excitation of such nanocrystalline semiconductors produces electron-hole pairs which migrate through the film to be collected as electric current. Steady state photolysis and time resolved laser techniques have been applied to scrutinize the mechanism of light induced charge separation within the nanostructure. When derivatized with a suitable chromophore, TiO2 films give extraordinary efficiencies for the conversion of incident photons into electric current, exceeding 90% for certain transition metal complexes within the wavelength range of their absorption band. The underlying physical principles of these astonishing findings will be discussed. Exploiting this discovery, we have developed a new type of photovoltaic device whose overall light to electric energy conversion yield is 10% under simulated AM 1.5 solar radiation. 相似文献
84.
Nitro musks in cosmetic products—determination by headspace solid-phase microextraction and gas chromatography with atomic-emission detection 总被引:1,自引:0,他引:1
Summary The combination of headspace solid-phase microextraction with atomic-emission detection enables highly selective and sensitive
determination of itro musk compounds in cosmetic products. Sample preparation is considerably simplified; there is no solvent
extraction step. Enrichment is influenced by the type and amount of cosmetic product investigated. The lowest amount giving
well detectable peaks is 1 mg musk compound per kg sample. Calibration curves obtained from spiked solutions of selected reference
cosmetics in water show very good linearity. Relative standard deviations of peak areas from repeated measurements are usually
<10%.
Presented at the 21st ISC held in Stuttgart, Germany, 15th–20th September, 1996 相似文献
85.
Erkki Mäkinen 《BIT Numerical Mathematics》1987,27(3):330-339
The splay tree is a self-adjusting binary search tree which has a good amortized performance. This paper studies some properties of top-down splay trees. Different ways to charge for the primitive operations of top-down splaying are discussed. We also give some empirical results concerning the behaviour of different top-down restructuring algorithms.This work was supported by the Academy of Finland. 相似文献
86.
P. Schwab A. Kochemasov R. Kullmer D. Bäuerle 《Applied Physics A: Materials Science & Processing》1992,54(2):166-169
Pulsed-laser deposition of YBa2Cu3O7 in N2O permits lowering of the substrate temperature with respect to deposition in O2 atmosphere. Additional photodissociation of N2O near the substrate surface deteriorates the superconducting properties of deposited films.On leave from: Institute of Applied Physics of the Academy of Sciences of the USSR, SU-603600 Nishni Nowgorod, USSR 相似文献
87.
The tunneling of single electrons in small capacitance tunnel junctions is influenced by charging effects and by the fluctuations of the elecromagnetic environment. We study the effect of an external circuit with arbitrary impedance on the tunneling of quasiparticles and Cooper pairs in voltage driven Josephson junctions. We present results at finite temperatures and also consider an acdriven system. 相似文献
88.
In this paper we present photoionization cross sections of the Cu and Al dimers and tetramers. The local spin density method is applied to calculate the electronic structure and the ground state potential. The cross sections are calculated using the continuum multiple scattering method, and a basic analysis of the photoionization process is given within the independent particle picture. 相似文献
89.
Christian R. Noe M. Knollmüller K. Dungler C. Miculka P. Gärtner 《Monatshefte für Chemie / Chemical Monthly》1991,122(8-9):705-718
Summary Acetals3 and4 of alkylthienylcarbinols1 were prepared using an enantiomerically pure lactol2. In the key step these compounds were desulfurized. After deprotection the target compounds7 andent-7 were obtained.
Herrn Prof. Dr. H. Oelschläger zum 70. Geburtstag gewidmet 相似文献
90.