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排序方式: 共有466条查询结果,搜索用时 15 毫秒
1.
Seema Prasad 《Molecular Crystals and Liquid Crystals》2018,665(1):52-63
Molecular structure and vibrational spectroscopic studies of higher homologous series nematogenic p-n-alkylbenzoic acids (nBAC) that have 6 (6BAC) and 7 (7BAC) carbon atoms in the alkyl chain have been investigated using the Density Functional Becke3-Lee-Yang-Parr (B3LYP) level with the basis set 6-31++G (d.p) and Hartree Fock (HF) with the same basis set. The observed vibrational spectra has been resolved and assigned in detail for comparision with both the molecules. These results indicate that DFT and HF values are slightly different at both the levels. A comparision of chemical reactivity such as HOMO (EH), LUMO (EL) energies, energy gap (Eg), ionization energy (I), electron affinity (A), electro negativity (χ), chemical hardness (η), electronic chemical potential (μ), electrophilicity index (ω), and softness (S) has been made. It has been observed that the decrement has occurred in the energy band gap value of isolated molecule with increment in alkyl chain length. This provides valuable information regarding enhancing the stability of liquid crystal materials by maintaining the conductivity. 相似文献
2.
Recently, Chawla et al. described a second order finite difference method for the class of singular two-point boundary value problems:
相似文献
3.
4.
Doshi DA Shah PB Singh S Branson ED Malanoski AP Watkins EB Majewski J van Swol F Brinker CJ 《Langmuir : the ACS journal of surfaces and colloids》2005,21(17):7805-7811
Neutron reflectivity (NR) is used to probe the solid, liquid, vapor interface of a porous superhydrophobic (SH) surface submerged in water. A low-temperature, low-pressure technique was used to prepare a rough, highly porous organosilica aerogel-like film. UV/ozone treatments were used to control the surface coverage of hydrophobic organic ligands on the silica framework, allowing the contact angle with water to be continuously varied over the range of 160 degrees (superhydrophobic) to <10 degrees (hydrophilic). NR shows that the superhydrophobic nature of the surface prevents infiltration of water into the porous film. Atomic force microscopy and density functional theory simulations are used in combination to interpret the NR results and help establish the location, width, and nature of the SH film-water interface. 相似文献
5.
A new tetradentate dihydrogen perchlorate macrocyclic ligand (2,4,9,11-tetraphenyl-1,5,8,12-tetraazacyclotetradeca-1,4,8,11-tetraene dihydrogen perchlorate) was prepared and characterised. The macrocycle behaves as a selective chelating ion-exchanger for some metal ions. The polystyrene-based membrane electrode is found to exhibit quite promising selectivity for Cr3+ ions. It can be used to estimate chromium concentrations in the range 3.16x 10(-6)-1.00x10(-1) M with a near-Nernstian slope of 17.5 mV per decade of concentration between pH 3.0 to 6.5. The electrode is found to possess a fast response time of 15 s and was used over a period of three months with good reproducibility (s = +/- 0.3 mV). The selectivity coefficient values for mono-, di- and trivalent cations indicate excellent selectivity for Cr3+ ions over a large number of other cations. Anions such as Cl- and SO4(2-) do not interfere and the electrode also works satisfactorily in a mixed organic-water solution. The sensor has been used as an indicator electrode for the potentiometric titration of Cr3+ with EDTA. The practical utility of the membrane sensor has also been demonstrated in solutions contaminated with detergents (CTAB and SDS). Above all, the membrane sensor has been very successfully used to determine Cr3+ in some foods. 相似文献
6.
C. D. Kalkar S. V. Doshi Seema Teli 《Journal of Radioanalytical and Nuclear Chemistry》1989,136(4):283-290
The oxidation of iron/II/ ions has been studied by dissolving -irradiated NaCl crystals in aqueous Fricke solution. The yield of iron/III/ ions was determined as a function of the amount of NaCl added, storage time, dose, concentration of iron/II/ ions and pH of the Fricke solution. The energy transfer parameter, , which is the ratio of G/Fe3+/ obtained by the addition of irradiated NaCl to that by direct radiolysis was evaluated. 相似文献
7.
M. M. Chawla 《BIT Numerical Mathematics》1981,21(2):190-193
A family of symmetric (hybrid) two-step fourth order methods is derived fory'=f(x,y). We then show the existence of a sub-family of these methods which when applied toy'=–
2
y, real, areP-stable. We also note that a general (order) symmetric two-step method isP-stable iff it is unconditionally stable. 相似文献
8.
M. M. Chawla 《BIT Numerical Mathematics》1977,17(2):128-133
We present a new sixth order finite difference method for the second order differential equationy=f(x,y) subject to the boundary conditionsy(a)=A,y(b)=B. An interesting feature of our method is that each discretization of the differential equation at an interior grid point is based onfive evaluations off; the classical second order method is based on one and the well-known fourth order method of Noumerov is based on three evaluations off. In case of linear differential equations, our finite difference scheme leads to tridiagonal linear systems. We establish, under appropriate conditions, the sixth order convergence of the finite difference method. Numerical examples are considered to demonstrate computationally the sixth order of the method. 相似文献
9.
An eighth order tridiagonal finite difference method for nonlinear two-point boundary value problems
M. M. Chawla 《BIT Numerical Mathematics》1977,17(3):281-285
We present an eighth order finite difference method for the second order nonlinear boundary value problemy=f(x, y), y(a)=A, y(b)=B; the method iseconomical in the sense that each discretization of the differential equation at an interior grid point is based on seven evaluations off. For linear differential equations, the scheme leads to tridiagonal linear systems. We showO(h
8)-convergence of the method and demonstrate computationally its eighth order. 相似文献
10.
Molecular weight distribution studies. I. Radiation-induced polymerization of liquid α-methylstyrene
A. S. Chawla Robert Y. M. Huang 《Journal of polymer science. Part A, Polymer chemistry》1975,13(6):1271-1284
The concentration of water in purified and BaO-dried α-methylstyrene was found to be 1.1 × 10?4M. The radiation-induced bulk polymerization of the α-methylstyrene thus prepared was studied in the temperature range of ?20°C to 35°C. The polymerization rate varied as the 0.55 power of the dose rate. The theoretical molecular weights and molecular weight distribution were calculated from a proposed kinetic scheme and these values were then compared with those found experimentally. The agreement between these two was reasonably close, and therefore it was concluded that, from the molecular weight distribution point of view, the proposed kinetic scheme for the cationic polymerization of α-methylstyrene is an acceptable one. The rate constant for chain transfer to monomer kf changed with temperature and was found to be responsible for the decrease in the molecular weight of the polymer with increase in temperature. kf and kp at 20°C were found to be 0.95 × 104 l./mole-sec and 0.99 × 106 l./mole-sec, respectively. 相似文献
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