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1.
A theoretical model of Dewangan, in which the total scattering wave function is approximated by a distorted wave containing
two Coulomb wave functions, is discussed and its relation with the Brauner-Briggs-Klar model for ionization is examined. An
important feature of the theory is that it includes a second Born amplitude naturally and in addition, contains, albeit approximately,
both real and imaginary parts of all higher order Born terms. The theory is applied to study the 1s→2s excitation of hydrogen by electrons in the energy range 54.4 to 400eV. The differential and integral cross sections predicted
by the theory are compared with the results of other theories and experimental data at 54.4eV and a good agreement is found. 相似文献
2.
M. Durga Prasad 《Theoretical chemistry accounts》1994,88(5):383-388
Summary Finite order expressions are derived for expectation values and transition matrix elements within the framework of the coupled cluster method. 相似文献
3.
Simon G. Bott Duddu Raja Gopal Annavajhula Durga Prasad Alan P. Marchand 《Journal of chemical crystallography》1993,23(12):1013-1017
The structure of a compound derived from a symmetrical cage diketone in which one of the ketone C=O groups has been converted into a ketal is reported. An investigation into reasons for the selective functionalization resulted in the isolation of acis, cisoid, cis linear triquinane derivative in which both ketones are converted to ketals that share a transannular oxygen atom. Crystal data:2, monoclinic,P21/c,a=7.6298(9),b=7.673(3),c=22.125(3)Å,=97.59(1)°,V=1283.9(5)Å3, andR=0.048 (1001 reflections);4, triclinic,P¯1,a=7.3864(9),b=9.6362(9),c=10.3889(9)Å,=75.749(6),=76.300(8), =83.100(8)°,V=694.8(4)Å3, andR=0.088 (1284 reflections). 相似文献
4.
A general partial summation method for including arbitrary classes of diagrams to all orders in the coupled cluster based size consistent energy functional for closed shell states is developed. Since the various reduced density matrices which appear in the energy functional are essentially the time-independent analogues of the corresponding many body Green functions, it is possible to derive Dyson-like equations for these quantities. By expanding the associated proper self energy parts in terms of the T-amplitudes, one can carry out partial summations in the reduced density matrices and thus in energy. At a higher level, higher order terms in a proper self energy can also be generated by renormalizing the internal propagators in it, and considering only the irreducible self-energy terms. 相似文献
5.
Durga Rao B. V. Sreenivasulu R. Basaveswara Rao M. V. 《Russian Journal of General Chemistry》2019,89(10):2115-2120
Russian Journal of General Chemistry - A series of isoxazole-thiadiazole linked carbazole derivatives 12a–12j are synthesized and their chemical structures confirmed by 1H and 13C NMR and... 相似文献
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8.
P. Lakshmi Praveen Ramakrishna D. S. Durga P. Ojha 《Molecular Crystals and Liquid Crystals》2017,643(1):76-82
In the present article, UV spectral characterization of a smectic-C liquid crystal 4,4′-bis(n-alkoxy)azoxybenzene (n = 14) (C40H66N2O3) has been carried out. Structure of the molecule has been optimized using the Density functional B3LYP with 6-31+G (d) basis set using crystallographic geometry as input. The absorption spectra have been estimated in the UV region by employing the DFT method, semiempirical CNDO/S and INDO/S parameterizations. The oscillator strength (f) and vertical transition energy (EV) have been reported corresponding to absorption wavelength (λmax). These values have been compared with the experimental value reported in the literature to offer theoretical support to the experimental value. Further, some electrochemical properties have been reported for the molecule. 相似文献
9.
M. Sc. Durga Prasad Hari Prof. Dr. Burkhard König 《Angewandte Chemie (International ed. in English)》2013,52(18):4734-4743
The use of diazonium salts for aryl radical generation and C? H arylation processes has been known since 1896 when Pschorr first used the reaction for intramolecular cyclizations. Meerwein developed it further in the early 1900s into a general arylation method. However, this reaction could not compete with the transition‐metal‐mediated formation of C(sp2)? C(sp2) bonds. The replacement of the copper catalyst with iron and titanium compounds improved the situation, but the use of photocatalysis to induce the one‐electron reduction and activation of the diazonium salts is even more advantageous. The first photocatalyzed Pschorr cyclization was published in 1984, and just last year a series of papers described applications of photocatalytic Meerwein arylations leading to aryl–alkene coupling products. In this Minireview we summarize the origins of this reaction and its scope and applications. 相似文献
10.
Konkala Karnakar Katla Ramesh Sabbavarapu Narayana Murthy Yadavalli Venkata Durga Nageswar 《Helvetica chimica acta》2013,96(12):2276-2281
The first example of the stereoselective synthesis of (Z)‐ and (E)‐allyl aryl sulfides and selenides from Baylis? Hillman acetates under neutral conditions in H2O by supramolecular catalysis involving β‐cyclodextrin is reported. β‐Cyclodextrin can be recovered and reused. The reaction is very efficient in providing allyl aryl sulfides and selenides in good‐to‐excellent yields with clean reaction profiles under mild reaction conditions. 相似文献