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131.
132.
Successful analysis of particulate/low vapor pressure analytes such as explosives and toxic chemicals, and commercial pesticides require new sampling tools that enable detection of these analytes using current vapor phase detection instruments. We describe a sampling approach that uses stainless steel screens coated with a sticky polydimethyl siloxane (PDMS) coating to capture particulates from surfaces. Preliminary results for the collection of dimethyl methylphosphonate (DMMP) sorbed onto silica gel (SG) particulates (DMMP/SG) from a surface with subsequent analysis by thermal desorption-cylindrical ion trap mass spectrometry (TD-CITMS) are reported. 相似文献
133.
Zhongyu Mou Prof. Takashi Kubo Prof. Miklos Kertesz 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(50):18230-18236
Homogeneous π‐stacking dimers of phenalenyl and its derivatives have gained tremendous interest as components of conducting organic materials. For the first time, we investigate theoretically heterogeneous phenalenyl π‐dimers. Key parameters, including charge transfer, interaction energy, singly occupied molecular orbital (SOMO) energy, and spin density, are studied with the help of density functional theory. We find that the amount of charge transfer between the two monomers in phenalenyl π‐dimers correlates with the difference in the SOMO energies of the constituent monomers, where the SOMO energy plays the role of a monomer (group) electronegativity index. Charge transfer plays an important role in stabilizing the heterodimers while maintaining a significant diradicaloid character. For five heterodimers the interaction energy is found to be as large as ?30 to ?50 kcal mol?1. The presented correlation between the monomer SOMO energy levels and their stability can provide a simple predictive tool to design new highly stable π‐stacking heterodimers. 相似文献
134.
Abstract The living polymerization of styrene was achieved with the 2,4,4-trimethyl-2-pentyl chloride/TiCl4/MeCl:methylcyclohexane 40:60 v:v/?80°C polymerization system in the presence of di-tert-butylpyridine in concentrations comparable to the concentration of protic impurities. It was determined that the living nature of the polymerization is not due to carbocation stabilization. The polymerization is second order in TiCl4. Side reactions, namely polymerization by direct initiation and intermolecular alkylation, are operational, and a careful selection of experimental conditions is necessary to minimize their effect and obtain apparently living behavior. Polymerization by direct initiation can be minimized by increasing the initiator concentration, and intermolecular alkylation can be reduced by quenching the polymerization system when the conversion reaches close to 100%. 相似文献
135.
Cheol Ho Choi Miklos Kertesz Sergey Dobrin Josef Michl 《Theoretical chemistry accounts》1999,102(1-6):196-206
s-trans, s-cis and gauche conformers of 1,3-butadiene have been studied using density functional theory and the coupled-cluster
method using double substitutions (CCD). Matrix isolation Raman and IR data for the minor conformer were obtained and are
used in combination with the theoretical results to resolve earlier ambiguities in vibrational assignments. Based on high-quality
Hessians, new harmonic stretching force constants are reported for the carbon backbone of s-trans-1,3-butadiene. For the minor conformer the best unscaled root mean square error of the calculated frequencies for the s-cis
and gauche geometries are 17.5 cm−1 and 7.4 cm−1, respectively, primarily due to a better agreement of the gauche results for the vibrations at 983 cm−1, 596 cm−1 and 470 cm−1 which depend strongly on the torsional angle. Although this points towards the gauche form rather than the s-cis form, the
calculated transition dipole moment directions at the CCD/6-311G(d,p) level confirm the earlier conclusion that the minor
conformer has C
2
v
symmetry in the matrix. It is concluded that either the better agreement between the frequencies calculated for the gauche
form and the observed values is coincidental, or that the molecule is indeed nonplanar in the matrix and tunnels very rapidly
between the two mirror-image forms (or its lowest vibrational level lies above the barrier).
Received: 1 July 1998 / Accepted: 26 October 1998 / Published online: 15 February 1999 相似文献
136.
Frédéric Magniez Ashwin Nayak Miklos Santha Jonah Sherman Gábor Tardos David Xiao 《Random Structures and Algorithms》2016,48(3):612-638
We consider the randomized decision tree complexity of the recursive 3‐majority function. We prove a lower bound of for the two‐sided‐error randomized decision tree complexity of evaluating height h formulae with error . This improves the lower bound of given by Jayram, Kumar, and Sivakumar (STOC'03), and the one of given by Leonardos (ICALP'13). Second, we improve the upper bound by giving a new zero‐error randomized decision tree algorithm that has complexity at most . The previous best known algorithm achieved complexity . The new lower bound follows from a better analysis of the base case of the recursion of Jayram et al. The new algorithm uses a novel “interleaving” of two recursive algorithms. © 2015 Wiley Periodicals, Inc. Random Struct. Alg., 48, 612–638, 2016 相似文献
137.
S. Miklos 《Periodica Mathematica Hungarica》1989,20(1):35-39
We characterize those graphs which admit exactly (n, 1) mappings onto themselves. We also suggest two questions concerning the subject. 相似文献
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139.