全文获取类型
收费全文 | 107篇 |
免费 | 3篇 |
专业分类
化学 | 58篇 |
数学 | 5篇 |
物理学 | 47篇 |
出版年
2023年 | 1篇 |
2021年 | 1篇 |
2018年 | 1篇 |
2016年 | 3篇 |
2015年 | 1篇 |
2014年 | 1篇 |
2013年 | 1篇 |
2012年 | 6篇 |
2011年 | 9篇 |
2010年 | 3篇 |
2009年 | 3篇 |
2008年 | 8篇 |
2007年 | 5篇 |
2006年 | 3篇 |
2005年 | 6篇 |
2004年 | 5篇 |
2003年 | 2篇 |
2002年 | 4篇 |
2001年 | 2篇 |
2000年 | 9篇 |
1999年 | 6篇 |
1998年 | 3篇 |
1995年 | 1篇 |
1994年 | 1篇 |
1993年 | 6篇 |
1992年 | 2篇 |
1991年 | 3篇 |
1990年 | 3篇 |
1989年 | 2篇 |
1988年 | 2篇 |
1987年 | 2篇 |
1986年 | 1篇 |
1985年 | 2篇 |
1976年 | 1篇 |
1969年 | 1篇 |
排序方式: 共有110条查询结果,搜索用时 296 毫秒
21.
Broclawik E Góra A Liguzinski P Petelenz P Witek HA 《The Journal of chemical physics》2006,124(5):054709
A cluster model is proposed to describe the excitations in solid tungsten oxide. The density-functional theory approach is used to calculate the ground-state electronic structure of the model cluster and its optimum geometry; subsequently, time-dependent density-functional theory calculations are performed to obtain the oscillator strengths and energies of the excited states. The results are reported both for the electrically neutral cluster and for the cluster with an extra electron (mimicking the effect of electron injection from the cathode). They correctly locate the electrochemically active transition. The corresponding wave functions are delocalized, suggesting that electron localization at one tungsten center is rather unlikely, thereby shedding doubt as to the validity of the polaron model. Local lattice distortions presumably created at the stage of sample preparation are found to affect the excitation energies to a considerable extent, which explains the experimentally observable large width of optical absorption responsible for electrochromism. 相似文献
22.
Explicit formulas for computing the Zhang–Zhang polynomial of cyclo-polyphenacenes, presented by Guo et?al. (J. Math. Chem. 46:347, 2009) are found to be erroneous. In the present comment, a corrected version of Theorem 4.2 is given. The new formulation has been extensively tested by comparison with the Zhang–Zhang polynomials computed by brute force using a new, completely automatized computer code. 相似文献
23.
24.
25.
Katritzky AR Abdel-Fattah AA Gromova AV Witek R Steel PJ 《The Journal of organic chemistry》2005,70(23):9211-9214
[Reaction: see text]. Readily available N-acylbenzotriazoles 2a-l (derived from a variety of aliphatic, (hetero)aromatic, and N-protected alpha-amino carboxylic acids) smoothly convert primary 3a-c and alpha-functionalized primary nitroalkanes 3d into the corresponding alpha-nitro ketones 5a-p in yields of 39-86% (average 63%). 相似文献
26.
Özge Pala Dirk J Vriens Jac AM Vennix 《The Journal of the Operational Research Society》2015,66(4):593-601
Escalation of commitment, the tendency of decision makers to keep on investing in losing courses of action, has been shown to be a costly decision bias that affects many areas of decision making. Even though escalation is a widely studied phenomenon, there has been comparatively little research on how to avoid this bias. The present study focuses on de-escalation of commitment and proposes that causal loop diagrams (CLDs) can help to decrease escalating commitment to a failing course of action. By means of an experiment, this study shows that using a CLD decreases escalation tendencies. 相似文献
27.
Samuel K. Njoroge Małgorzata A. Witek Mateusz L. Hupert Steven A. Soper 《Electrophoresis》2010,31(6):981-990
We performed a series of multi‐locus PCRs followed by the rapid and efficient microchip electrophoretic sorting of Alu products with LIF detection. Five polymorphic human‐specific Alu insertions (RC5, A1, PV92, TPA and ACE) were used for inference of human ethnicity and two monomorphic Alu insertions for sex typing, one fixed on the X chromosome (AluSTXa) and the other on the Y chromosome (AluSTYa). These markers were used to generate unique DNA profiles for five different DNA samples. The PCR‐based assays used primers that flank the insertion point to determine genotypes based on the presence or absence of the Alu element. A1, RC5, PV92, TPA and ACE were used for ethnicity determinations and have two alleles, each indicating the presence (+) or absence (?) of the Alu element on the paired chromosomes, which results in three genotypes (+/+, +/? or ?/?). RC5 and A1 did not show ethnic heterogeneity resulting in a homozygous (?/?) genotype, which correctly inferred that DNA samples originating from a Caucasian male and an Asian male were not of African ancestry. The results from the five Alu markers indicated that these Alu loci could assist in identifying the individual's ethnicity using microchip electrophoresis in under 15 min of separation time. Using microchip electrophoresis and mixed genotype ratios, male DNA‐to‐female DNA of 1:9, corresponding to a ratio of Y‐to‐X chromosomes of 1:19, was also detected for both AluSTXa and AluSTYa to provide gender identification without requiring separation of female from male cells prior to the assay. 相似文献
28.
Andrzej Rajca Damian Grobelny Stanisław Witek 《Monatshefte für Chemie / Chemical Monthly》1985,116(11):1363-1365
1,3-Oxathiol-2-ones are converted byn-butyllithium into alkynyl thiolates.
Spaltung von 1,3-Oxathiazol-2-on-Ringen mitn-Butyllithium. Ein neuer Weg zu Alkylthiolaten (Kurze Mitteilung)
Zusammenfassung 1,3-Oxathiol-2-one werden mitn-Butyllithium zu Alkinylthiolaten umgesetzt.相似文献
29.
Katritzky AR Witek RM Rodriguez-Garcia V Mohapatra PP Rogers JW Cusido J Abdel-Fattah AA Steel PJ 《The Journal of organic chemistry》2005,70(20):7866-7881
[Chemical reaction: See text] Benzotriazole reagents for thioacylation (RCSBt), thiocarbamoylation (RR'NCSBt), aryl/alkoxythioacylation (ROCSBt), and aryl/alkylthiothioacylation (RSCSBt) are synthesized, and their utility is assessed by syntheses of representative heteroaryl thioureas 3a-g, thioamides 15a-s, thionoesters 16a-h, thiocarbamates 17a-e, dithiocarbamates 18a-d, thiocarbonates 19a-c, and dithiocarbonates 20a-c. 相似文献
30.
We present a detailed study of harmonic vibrational frequencies obtained with the self-consistent charge density functional tight-binding (SCC-DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an efficient analytical algorithm developed and coded by the authors. The obtained results are compared to experiment and to other theoretical findings. Scaling factor for the SCC-DFTB method, determined by minimization of mean absolute deviation of scaled frequencies, is found to be 0.9933. The accuracy of the scaled SCC-DFTB frequencies is noticeably better than for other semiempirical methods (including standard DFTB method) and approximately twice worse than for other well established scaled ab initio quantum chemistry methods (e.g., HF, BLYP, B3LYP). Mean absolute deviation for the scaled SCC-DFTB frequencies is 56 cm(-1), while standard deviation is 82 cm(-1), and maximal absolute deviation is as large as 529 cm(-1). Using SCC-DFTB allows for substantial time savings; computational time is reduced from hours to seconds when compared to standard ab initio techniques. 相似文献