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51.
Chaudhuri RK Freed KF Hose G Piecuch P Kowalski K Włoch M Chattopadhyay S Mukherjee D Rolik Z Szabados A Tóth G Surján PR 《The Journal of chemical physics》2005,122(13):134105
Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H(2), BeH(2), CH(2), and SiH(2) systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H(v)) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work. 相似文献
52.
Asok K. Mukherjee 《Journal of mathematical chemistry》1988,2(3):279-286
Squares of the adjacency matrices of bipartite cycles (Cv) can be block-factored into matrices which correspond to vertex-weighted complete graphs forv = 6, vertex-weighted strongly regular graphs forv = 8 and 10, and vertex-weighted metrically regular graphs forv > 10. Using this fact and some properties of strongly and metrically regular graphs, it is shown that eigenvalues of large bipartite C
v
graphs (i.e. large even annulenes) can be expressed by the general formula ± (2 ± (2 ± (... ± (2 +r
p)) ...), wherev = 2
n
×p,n is the number of surd () signs required andp = 3, 4 and 5. Here,r
3,r
4, andr
5, are the eigenvalues of the complete graphK
3 and the strongly regular graphsS
4 andS
5 respectively. The procedure does not require construction of characteristic polynomials for the determination of eigenvalues, and brings out a common topological origin for the two-fold degeneracies observed in the eigenvalue spectra of all even cycles and many odd cycles. 相似文献
53.
Redox reactions of disulfiram (DSF) were studied in aqueous solutions using the pulse-radiolysis technique. Reactions of DSF with one-electron oxidants Br2
- and N3, generated pulse radiolytically in aqueous solution at pH 7, yielded a transient (max = 480 nm) which exhibited the characteristics of a disulphide cation radical and decayed by second-order kinetics. Reactions of DSF with halogenated peroxyl radicals CCl3O2, CHCl2O2, CH2ClO2 and CBr3O2 led to the formation of an adduct absorbing at 580 nm. The reduction potential was estimated to be 1.24 ± 0.06 V vs. NHE. 相似文献
54.
Soumen Ghosh Rupa Mukhopadhyay Madeleine Helliwell Alok K. Mukherjee 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o496-o500
The pyrazine ring in two N‐substituted quinoxaline derivatives, namely (E)‐2‐(2‐methoxybenzylidene)‐1,4‐di‐p‐tosyl‐1,2,3,4‐tetrahydroquinoxaline, C30H28N2S2O5, (II), and (E)‐methyl 2‐[(1,4‐di‐p‐tosyl‐1,2,3,4‐tetrahydroquinoxalin‐2‐ylidene)methyl]benzoate, C31H28N2S2O6, (III), assumes a half‐chair conformation and is shielded by the terminal tosyl groups. In the molecular packing of the compounds, intermolecular C—H...O hydrogen bonds between centrosymmetrically related molecules generate dimeric rings, viz. R22(22) in (II) and R22(26) in (III), which are further connected through C—H...π(arene) hydrogen bonds and π–π stacking interactions into novel supramolecular frameworks. 相似文献
55.
Neetik Mukherjee 《Journal of mathematical chemistry》2013,51(7):1938-1944
Perturbation theory based model can be used to locate the quasi-degeneracy in an arbitrary double well potential. This method, extensively explain the effect of the coupling term on pair of states called quasi-degenerate. This model helps us to calculate the energy of the pair of quasi-degenerate states using appreciably small basis. Dispersion equation corresponding to the split energy levels are presented in a very explicit form. Numerical calculation shows that the proposed method can give extremely accurate results for symmetric double-well potentials. 相似文献
56.
MYMIV-AC2, a Geminiviral RNAi Suppressor Protein, Has Potential to Increase the Transgene Expression
Jamilur Rahman Sumona Karjee Sunil Kumar Mukherjee 《Applied biochemistry and biotechnology》2012,167(4):758-775
Gene silencing is one of the limiting factors for transgene expression in plants. But the plant viruses have learnt to suppress gene silencing by encoding the protein(s), called RNA silencing suppressor(s) (RSS). Hence, these proteins could be used to overcome the limitation for transgene expression. The RNAi suppressors, namely HC-Pro and P19, have been shown to enhance the transgene expression but other RSS proteins have not been screened for similar role. Moreover, none of RSSs from the DNA viruses are known for enhancing the expression of transgenes. The Mungbean Yellow Mosaic India Virus (MYMIV) belonging to the genus Begomovirus within the family of Geminiviridae encodes an RSS called the AC2 protein. Here, we used AC2 to elevate the expression of the transgenes. Upon introduction of MYMIV-AC2 in the silenced GFP transgenic tobacco lines, by either genetic hybridisation or transgenesis, the GFP expression was enhanced several fold in F1 and T0 lines. The GFP-siRNA levels were much reduced in F1 and T0 lines compared with those of the initial parental silenced lines. The enhanced GFP expression was also observed at the cellular level. This approach was also successful in enhancing the expression of another transgene, namely topoisomeraseII. 相似文献
57.
We report the results of our investigation of magnetization and heat capacity on a series of compounds CeYxNiGe2 () under the influence of external magnetic field. Our studies of the thermodynamic quantity on these compounds indicate that magnetic frustration persists in Ce0.9Y0.1NiGe2, as also reported for the parent compound CeNiGe2. The weak signature of this frustration is also noted in Ce0.8Y0.2NiGe2, whereas, it is suppressed in Ce0.6Y0.4NiGe2. Heat capacity studies on Ce0.9Y0.1NiGe2 and Ce0.8Y0.2NiGe2 indicate the presence of a new magnetic anomaly at high field which indicates that quantum criticality is absent in these compounds. However, for Ce0.6Y0.4NiGe2 such an anomaly is not noted. For this later compound, the magnetic field (H) and temperature (T) dependence of heat capacity and magnetization obey scaling above critical fields. However, the obtained scaling critical parameter (δ) is 1.6, which is away from mean field value of 3. This deviation suggests the presence of unusual fluctuations and anomalous quantum criticality in these compounds. This unusual fluctuation may arise from disorderness induced by Y-substitution. 相似文献
58.
A new exactly solvable ()-dimensional complex nonlinear wave equation exhibiting rich analytic properties has been introduced. A rogue wave (RW), localized in space–time like Peregrine RW solution, though richer due to the presence of free parameters is discovered. This freedom allows to regulate amplitude and width of the RW as needed. The proposed equation allows also an intriguing topology changing accelerated dark soliton solution in spite of constant coefficients in the equation. 相似文献
59.
60.
Arun Kumar Bar Dr. Srinivasarao Raghothama Dr. Dohyun Moon Prof. Partha Sarathi Mukherjee 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(11):3199-3209
Template‐assisted formation of multicomponent Pd6 coordination prisms and formation of their self‐templated triply interlocked Pd12 analogues in the absence of an external template have been established in a single step through Pd? N/Pd? O coordination. Treatment of cis‐[Pd(en)(NO3)2] with K3tma and linear pillar 4,4′‐bpy (en=ethylenediamine, H3tma=benzene‐1,3,5‐tricarboxylic acid, 4,4′‐bpy=4,4′‐bipyridine) gave intercalated coordination cage [{Pd(en)}6(bpy)3(tma)2]2[NO3]12 ( 1 ) exclusively, whereas the same reaction in the presence of H3tma as an aromatic guest gave a H3tma‐encapsulating non‐interlocked discrete Pd6 molecular prism [{Pd(en)}6(bpy)3(tma)2(H3tma)2][NO3]6 ( 2 ). Though the same reaction using cis‐[Pd(NO3)2(pn)] (pn=propane‐1,2‐diamine) instead of cis‐[Pd(en)(NO3)2] gave triply interlocked coordination cage [{Pd(pn)}6(bpy)3(tma)2]2[NO3]12 ( 3 ) along with non‐interlocked Pd6 analogue [{Pd(pn)}6(bpy)3(tma)2](NO3)6 ( 3′ ), and the presence of H3tma as a guest gave H3tma‐encapsulating molecular prism [{Pd(pn)}6(bpy)3(tma)2(H3tma)2][NO3]6 ( 4 ) exclusively. In solution, the amount of 3′ decreases as the temperature is decreased, and in the solid state 3 is the sole product. Notably, an analogous reaction using the relatively short pillar pz (pz=pyrazine) instead of 4,4′‐bpy gave triply interlocked coordination cage [{Pd(pn)}6(pz)3(tma)2]2[NO3]12 ( 5 ) as the single product. Interestingly, the same reaction using slightly more bulky cis‐[Pd(NO3)2(tmen)] (tmen=N,N,N′,N′‐tetramethylethylene diamine) instead of cis‐[Pd(NO3)2(pn)] gave non‐interlocked [{Pd(tmen)}6(pz)3(tma)2][NO3]6 ( 6 ) exclusively. Complexes 1 , 3 , and 5 represent the first examples of template‐free triply interlocked molecular prisms obtained through multicomponent self‐assembly. Formation of the complexes was supported by IR and multinuclear NMR (1H and 13C) spectroscopy. Formation of guest‐encapsulating complexes ( 2 and 4 ) was confirmed by 2D DOSY and ROESY NMR spectroscopic analyses, whereas for complexes 1 , 3 , 5 , and 6 single‐crystal X‐ray diffraction techniques unambiguously confirmed their formation. The gross geometries of H3tma‐encapsulating complexes 2 and 4 were obtained by universal force field (UFF) simulations. 相似文献