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91.
R N Chaudhuri 《Pramana》1974,3(3):161-170
A polynomial equation is obtained for the solutions of the vibrational frequencies of one-dimensional monoatomic and diatomic lattices with particles connected by identical springs, but with arbitrary springs connecting the end particles to rigid walls. The exact expressions of the different normal modes of oscillations of the linear chain of particles for monoatomic, diatomic and defective lattices are derived in a straightforward way. As special cases of our problem we have considered the effects of different end springs on the vibrational frequencies. One interesting result is that very high frequencies are allowed when the ends of the diatomic lattice are rigidly fixed with the boundary walls. 相似文献
92.
S. N. Karmakar R. K. Moitra P. Chaudhuri 《Zeitschrift für Physik B Condensed Matter》1985,58(2):133-140
In this paper we present a new theory for including both short range order and long range order simultaneously in the well known cluster Bethe lattice method for binary alloys. We have used this theory for obtaining the Friedel criterion for the appearance of magnetic moments in disordered states using the single band Hubbard model. This is followed by a study of this criterion in a two-bands-d hybridised Hubbard model, which is considered as a simulation of real transition metals. A new technique for solving this problem in the Bethe lattice network is presented, which yields an analytic solution for the critical correlation strength in the presence of hybridisation and short range order. It is found that in all cases hybridisation tends to diminish the tendency for magnetisation, which is in accord with physical expectations. 相似文献
93.
Ghosh AK Ghoshal D Zangrando E Ribas J Chaudhuri NR 《Dalton transactions (Cambridge, England : 2003)》2006,(12):1554-1563
Three new polymeric squarato-bridged manganese complexes {[Mn(H(2)O)(2)(bpe)(sq)].bpe.H(2)O}(n) (1), [Mn(2)(H(2)O)(4)(phen)(2)(sq)(2)](n) (2) and [Mn(2)(H(2)O)(2)(phen)(4)(sq)].(sq).8(H(2)O) (3) [bpe, 1,2-bis(4-pyridyl)ethane; phen, 1,10-phenanthroline; sq, squarate dianion] have been synthesized and characterized by single crystal X-ray diffraction analysis and variable temperature magnetic studies. Complex 1 is a 2D rectangular grid-like structure, achieved through flexible bpe bridging ligands and squarate dianions. On the other hand the use of chelating phen instead of bpe gives rise to a 1D polymeric chain in complex 2 and to a dinuclear entity in 3. In all the three complexes weak interactions play a vital role in stabilizing the solid-state structure. Variable temperature (2-300 K) magnetic studies indicate weak antiferromagnetic coupling between the metal centres in all the complexes. 相似文献
94.
95.
We studied self-propagated combustion synthesis of transition-metal-doped tetragonal ZrO2 (t-ZrO2) with first principles-based one-dimensional diffusion reaction model. The optimal reaction condition for the combustion process was investigated by calculating energetic stability and surface reactivity of oxygen vacancy defects on (101) surface termination of t-ZrO2 using first-principles density functional methods. In the first-principles model, the surface was doped with 14 different metal impurities in the 4th and 5th row of the periodic table to examine the role of transition-metal doping on the combustion process. Results indicate that there are clear trends in the defect stability and reactivity depending upon the type of metal impurity and their relative location with respect to the oxygen vacancy. Surface density of states and charge density information also show that there is a trade-off between the vacancy stability and chemical activity of the surface defect states. Based on the thermodynamic information obtained from first principles, we analyze the combustion process of a Zr metal particle by using a one-dimensional diffusion-reaction model. The competition between the vacancy-assisted chemisorption and the vacancy diffusion results in an optimal point for rate of combustion reaction with respect to the vacancy stability. From this, we suggest a plausible screening strategy for metal-doping which can be applied at different temperatures and pressures, as well as with different particle sizes. Our analysis indicates that first-principles calculation provides key information that can be subsequently used for an optimization of the reaction rate for a self-sustained combustion process. An explicit inclusion of rates of defect and ionic transport will be introduced into our model in future work. 相似文献
96.
Edward C. Eckels Deep Chaudhuri Soham Chakraborty Daniel J. Echelman Shubhasis Haldar 《Chemical science》2021,12(33):11109
DsbA is a ubiquitous bacterial oxidoreductase that associates with substrates during and after translocation, yet its involvement in protein folding and translocation remains an open question. Here we demonstrate a redox-controlled chaperone activity of DsbA, on both cysteine-containing and cysteine-free substrates, using magnetic tweezers-based single molecule force spectroscopy that enables independent measurements of oxidoreductase activity and chaperone behavior. Interestingly we found that this chaperone activity is tuned by the oxidation state of DsbA; oxidized DsbA is a strong promoter of folding, but the effect is weakened by the reduction of the catalytic CXXC motif. We further localize the chaperone binding site of DsbA using a seven-residue peptide which effectively blocks the chaperone activity. We found that the DsbA assisted folding of proteins in the periplasm generates enough mechanical work to decrease the ATP consumption needed for periplasmic translocation by up to 33%.Protein translocation is facilitated by DsbA chaperone in a redox-dependent manner. 相似文献
97.
The electric quadrupole moment for the 4d(2)D(5/2) state of (88)Sr(+); one of the most important candidates for an optical clock, has been calculated using the relativistic coupled-cluster theory. This is the first application of this theory to determine atomic electric quadrupole moments. The result of the calculation is presented and the important many-body contributions are highlighted. The calculated electric quadrupole moment is (2.94 +/- 0.07)ea(2)(0), where a(o) is the Bohr radius and the electronic charge while the measured value is (2.6 +/- 0.3) ea(2)(0). This is so far the most accurate determination of the electric quadrupole moment for the above mentioned state. We have also calculated the electric quadrupole moments for the metastable 4d(2)D(3/2) state of 88(Sr(+) and for the 3d(2)D(3/2.5/2) and 5d(2)D(3/2.5/2) states of (43)Ca(+) and (138)Ba(+), respectively. 相似文献
98.
Tapan Kuman Kar K. S. Chaudhuri 《International Journal of Mathematical Education in Science & Technology》2013,44(4):543-556
The present paper deals with the problem of non-selective harvesting of a prey-predator system in which both the prey and the predator species obey the law of logistic growth and each predators functional response to the prey approaches a constant as the prey population increases. Boundedness of the exploited system is examined. The existence of its steady states and their stability are studied using eigenvalue analysis. The existence of bionomic equilibria has been considered. The problem of determining the optimal harvest policy is then solved by using Pontryagin's maximal principle. Finally, some numerical examples are given to illustrate the results. 相似文献
99.
100.
Sanjukta Roy Saptarishi Chaudhuri C. S. Unnikrishnan 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2008,49(2):231-237
We discuss the expansion dynamics under mean-field repulsion of an array of 87Rb Bose-Einstein condensates produced in an all-optical scheme involving 1D lattice with nearly 105 atoms, after fast evaporative cooling of just about 1 s. Single site occupation exceeds 2 × 104 in our experiments. The possibility of transition to two-dimensionality was also investigated. The expansion behavior of
the high density multiple micro-condensates produced directly in the CO2 laser 1D optical lattice, with a lattice spacing of 5.3 μm, agrees well with a numerical simulation based on the mean-field
theory. 相似文献