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71.
B3LYP/6-31G(d) calculations have been performed on the ring opening of cyclopropylcarbinyl radical 1 to 3-buten-1-yl radical 2. The dynamics of the reaction have been computed with canonical variational transition state theory (CVT), both with and without inclusion of small-curvature tunneling (SCT). The CVT + SCT calculations predict that 1 should undergo rapid and temperature-independent ring opening to 2 at cryogenic temperatures, by tunneling from the lowest vibrational level of 1. 相似文献
72.
UB3LYP/6-31G(d) calculations have been performed in order to predict the ground states, 2A2 or 2B1, of cyclopentadienyl radicals that are mono- and bis-annelated with a wide variety of substituents. Unlike the case in the annelated cyclooctatetraenes, studied by Baldridge and Siegel, our calculations find that the sizes of the coefficients of the degenerate MOs at the annelated carbons are more important than the symmetries of the substituent's frontier orbitals in determining the mode of bond localization in the annelated cyclopentadienyl radicals. 相似文献
73.
Simon A. Mathias Gerardo J. González Martínez de Miguel Kate E. Thatcher Robert W. Zimmerman 《Transport in Porous Media》2011,89(3):383-397
CO2 injected into porous formations is accommodated by reduction in the volume of the formation fluid and enlargement of the
pore space, through compression of the formation fluids and rock material, respectively. A critical issue is how the resulting
pressure buildup will affect the mechanical integrity of the host formation and caprock. Building on an existing approximate
solution for formations of infinite radial extent, this article presents an explicit approximate solution for estimating pressure
buildup due to injection of CO2 into closed brine aquifers of finite radial extent. The analysis is also applicable for injection into a formation containing
multiple wells, in which each well acts as if it were in a quasi-circular closed region. The approximate solution is validated
by comparison with vertically averaged results obtained using TOUGH2 with ECO2N (where many of the simplifying assumptions
are relaxed), and is shown to be very accurate over wide ranges of the relevant parameter space. The resulting equations for
the pressure distribution are explicit, and can be easily implemented within spreadsheet software for estimating CO2 injection capacity. 相似文献
74.
利用全量子理论的方法,研究了存在相位退相干时多光子T-C模型中两个二能级原子与二项式光场相互作用系统中两原子的布居数反转。讨论了相位退相干系数、二项式光场系数、最大光子数、跃迁光子数对原子布居数反转的影响。结果表明:相位退相干减少了原子布居数反转的振幅、破坏了原子的量子特性。改变跃迁光子数,可以改变原子间布居数反转演化周期及演化强度。当二项式光场的最大光子数增大时,原子布居差的崩塌-回复现象就会逐渐消失。相位退相干因子不变时, 二项式光场从相干态过渡到数态过程中,原子布居的振荡频率由大变小,周期性的崩塌与回复现象逐渐消失。 相似文献
75.
We investigate the thermoelectric properties of GaN with p-and n-type doping by the first principles calculation and the semi-classical Boltzmann theory. We find that the power factors (S2σof p-type GaN (-3500 W/mK2) is about twice that of the n-type (-1750 W/mK2), which indicates the thermoelectric properties of p-type GaN would be better. Thermal conductivity of GaN crystal decreases rapidly as the temperature increases, but it is still too large for thermoelectric applications. The figure of merit (ZT) estimated at 1500 K is 0.134 for p-type GaN crystal and 0.062 for the n-type. 相似文献
76.
R. Smith D. Thatcher 《International Journal of Mathematical Education in Science & Technology》2013,44(4):605-613
First year mathematics degree students at Leicester Polytechnic attend a course in mathematical modelling. The aim is to introduce the students to mathematical modelling concepts and to model development. Work is set and marked during the course and this forms a vital part of the students' assessment. In addition to this, however, the students are assessed by means of a three hour examination at the end of the year. This examination is significantly different from the normal ‘five out of eight’ type. The philosophy and organization of the examination are discussed in this paper. An example of a particular examination, that for June 1986, is included as an appendix to illustrate the points made in the discussion. 相似文献
77.
Qinqin Yuan Frank Tambornino Alexander Hinz Weston Thatcher Borden Jose M. Goicoechea Bo Chen Xue‐Bin Wang 《Angewandte Chemie (International ed. in English)》2019,58(42):15062-15068
The newly synthesized phosphorus‐ and arsenic‐containing analogues of the thio‐ and seleno‐cyanate anions, PCSe?, AsCS?, and AsCSe?, as well as the known ion NCSe? were investigated in the gas phase by negative‐ion photoelectron spectroscopy (NIPES), velocity‐map imaging (VMI) spectroscopy, and quantum‐chemical computations. The electron affinities (EA), spin–orbit (SO) splittings, and “symmetric”/“asymmetric” stretching frequencies of the neutral radicals ECX. (E=N, P, As; X=S, Se), generated by electron detachment from the corresponding anions, were obtained from the spectra. The calculated EAs, SO splittings, and vibrational frequencies are in excellent agreement with the experimental measurements. These newly obtained values, when combined with those previously determined for the lighter analogues, show interesting trends on descending the pnictogen and chalcogen series. These trends are rationalized based on electronegativity arguments, the electron distributions in the HOMOs, and NBO/NRT analyses. 相似文献
78.
Qinqin Yuan Frank Tambornino Alexander Hinz Weston Thatcher Borden Jose M. Goicoechea Bo Chen Xue‐Bin Wang 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(42):15206-15212
The newly synthesized phosphorus‐ and arsenic‐containing analogues of the thio‐ and seleno‐cyanate anions, PCSe?, AsCS?, and AsCSe?, as well as the known ion NCSe? were investigated in the gas phase by negative‐ion photoelectron spectroscopy (NIPES), velocity‐map imaging (VMI) spectroscopy, and quantum‐chemical computations. The electron affinities (EA), spin–orbit (SO) splittings, and “symmetric”/“asymmetric” stretching frequencies of the neutral radicals ECX. (E=N, P, As; X=S, Se), generated by electron detachment from the corresponding anions, were obtained from the spectra. The calculated EAs, SO splittings, and vibrational frequencies are in excellent agreement with the experimental measurements. These newly obtained values, when combined with those previously determined for the lighter analogues, show interesting trends on descending the pnictogen and chalcogen series. These trends are rationalized based on electronegativity arguments, the electron distributions in the HOMOs, and NBO/NRT analyses. 相似文献
79.
QCD PERTURBATION THEORY AND NUCLEI (1) THE ENERGY SHIFTS OF HADRENS AND HADRONS MASS DIFFERENCE MASS DIFFERENCE
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QCD perturbation theory for confined quarks and gluons (inhadrons) is discussed.Based on the equivalent potential for the quark-gluon interaction derived, the energyshifts of hadrons and hadron mass difference in MIT bag (cavity) model and correcpond-ing approximation of the w. f. with Gassian form are calculated. 相似文献
80.
In the framework of density functional theory (DFT), the electronic excitations and nonlinear optical (NLO) properties of six binuclear transition metal cluster anions with the formula of [Ch2M-(μ-Ch)2-M'CN]^2- (M = Mo, W; Ch = S, Se; M' = Cu, Ag) have been systemically investigated at both cases of gas phase and DMF solution. The obtained electronic absorption spectra reveal that the element replacements of metals M and ligands Ch have significant influence on the absorptions, especially on the low-lying ones. In addition, the transitions of μ-Ch→M are dominant for the low-lying excitations, whereas the transitions of M'→M as well as Ch→M are mainly responsible for the higher excitations. The calculated molecular first and second hyperpolarizabilities present the remarkable element substitution and solvent effects. The analyses show that the transitions involving μ-Ch→M charge transfer make the critical contributions to the first hyperpolarizability t, and that the charge transfers from the moieties of MCh4 to M'CN as well as those of μ-Ch→M and M'→M are responsible for the second hyperpolarizability y. Moreover, the introduction of solvent leads to the results that the transitions within the moieties of MCh4 and M'CN make larger contributions to the hyperpolarizability, especially to γ. 相似文献