全文获取类型
收费全文 | 153篇 |
免费 | 12篇 |
国内免费 | 4篇 |
专业分类
化学 | 150篇 |
数学 | 3篇 |
物理学 | 16篇 |
出版年
2022年 | 5篇 |
2021年 | 1篇 |
2020年 | 5篇 |
2019年 | 4篇 |
2018年 | 2篇 |
2017年 | 6篇 |
2016年 | 7篇 |
2015年 | 8篇 |
2014年 | 9篇 |
2013年 | 8篇 |
2012年 | 10篇 |
2011年 | 8篇 |
2010年 | 6篇 |
2009年 | 5篇 |
2008年 | 11篇 |
2007年 | 8篇 |
2006年 | 3篇 |
2005年 | 5篇 |
2004年 | 6篇 |
2003年 | 4篇 |
2002年 | 6篇 |
2001年 | 3篇 |
2000年 | 3篇 |
1998年 | 1篇 |
1995年 | 2篇 |
1993年 | 1篇 |
1992年 | 3篇 |
1991年 | 2篇 |
1990年 | 2篇 |
1989年 | 3篇 |
1988年 | 1篇 |
1987年 | 2篇 |
1986年 | 4篇 |
1985年 | 4篇 |
1984年 | 2篇 |
1983年 | 1篇 |
1982年 | 6篇 |
1981年 | 1篇 |
1980年 | 1篇 |
排序方式: 共有169条查询结果,搜索用时 62 毫秒
11.
S. V. Fedorov Yu. Yu. Rusakov L. B. Krivdin 《Russian Journal of Organic Chemistry》2014,50(8):1082-1086
Analysis of precision factors in calculations of 13C NMR chemical shifts in the series of saturated and unsaturated organochlorine compounds was performed in the framework of the method of electron density functional theory GIAO-DFT-KT3/pcS-2 in the gas phase and with accounting for solvent effect by the polarized continuum model IEF-PCM. The accounting for solvation effects in calculations of 13C NMR chemical shifts within the framework of the IEF-PCM model is not fundamental for organochlorine compounds, yet it considerably improves the precision of calculations up to 2.5 ppm. 相似文献
12.
Yury Yu. Rusakov Leonid B. Krivdin Valentina M. Nosova Alexander V. Kisin Valentin G. Lakhtin 《Magnetic resonance in chemistry : MRC》2012,50(10):665-671
The calculations of geminal and vicinal 29Si–1H spin–spin coupling constants across double bond in 15 alkenylmethylsilanes and alkenylchlorosilanes were carried out at the second‐order polarization propagator approach level in a good agreement with experiment. Two structural trends, namely, (i) the geometry of the coupling pathway and (ii) the effect of the electrowithdrawing substituent, have been interpreted in terms of the natural J‐coupling analysis within the framework of the natural bond orbital approach. Thus, the marked difference between cisoidal and transoidal 29Si–1H spin–spin coupling constants across double bond was accounted for the delocalization contributions including bonding and antibonding Si–C and C–H orbitals, whereas the chlorine effect was explained in terms of the steric contributions including bonding Si–Cl orbitals. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
13.
Normal halogen dependence of 13C NMR chemical shifts of halogenomethanes revisited at the four‐component relativistic level
下载免费PDF全文
![点击此处可从《Magnetic resonance in chemistry : MRC》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Dmitry O. Samultsev Yury Yu. Rusakov Leonid B. Krivdin 《Magnetic resonance in chemistry : MRC》2016,54(10):787-792
The ‘Normal Halogen Dependence’ of 13C NMR chemical shifts in the series of halogenomethanes is revisited at the four‐component relativistic level. Calculations of 13C NMR chemical shifts of 70 halogenomethanes have been carried out at the density functional theory (DFT) and MP2 levels with taking into account relativistic effects using the four‐component relativistic theory of Dirac‐Coulomb within the different computational methods (4RPA, 4OPW91) and hybrid computational schemes (MP2 + 4RPA, MP2 + 4OPW91). The most efficient computational protocols are derived for practical purposes. Relativistic shielding effect reaches as much as several hundreds of ppm for heavy halogenomethanes, and to account for this effect in comparison with experiment at the qualitative level, relativistic Dyall's basis sets of triple‐zeta quality or higher are to be used within the framework of the four‐component relativistic theory taking into account solvent effects. Relativistic geometrical optimization (as compared with the non‐relativistic level) is essential for the molecules containing at least two iodines at one carbon atom. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
14.
Yury Yu. Rusakov Leonid B. Krivdin Maxim V. Penzik Vladimir A. Potapov Svetlana V. Amosova 《Magnetic resonance in chemistry : MRC》2012,50(10):653-658
Stereochemical structure of nine Z‐2‐(vinylsulfanyl)ethenylselanyl organyl sulfides has been investigated by means of experimental measurements and second‐order polarization propagator approach calculations of their 1H–1H, 13C–1H, and 77Se–1H spin–spin coupling constants together with a theoretical conformational analysis performed at the MP2/6‐311G** level. All nine compounds were shown to adopt the preferable skewed s‐cis conformation of their terminal vinylsulfanyl group, whereas the favorable rotational conformations with respect to the internal rotations around the C–S and C–Se bonds of the internal ethenyl group are both skewed s‐trans. Stereochemical trends of 77Se–1H spin–spin coupling constants originating in the geometry of their coupling pathways and the selenium lone pair effect were rationalized in terms of the natural J‐coupling analysis within the framework of the natural bond orbital approach. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
15.
A theoretical study of geminal and vicinal 77Se‐1 H coupling constants in the benchmark dimethyl and diethyl selenides has been performed at the SOPPA level followed by the NJC analysis within the NBO approach to reveal their stereochemical behavior in respect with the three main structural factors, namely, (i) the dihedral angle dependences, (ii) the bond angle dependences and (iii) the lone pair effects. It has been demonstrated that both geminal and vicinal couplings provide a unique stereospecificity in respect with the orientational lone pair effect together with the geometry of a coupling pathway, which is of prime importance for the stereochemical studies of organoselenium compounds. Copyright © 2012 John Wiley & Sons, Ltd. 相似文献
16.
17.
V. M. Potapov V. M. Dem'yanovich L. B. Krivdin T. V. Skvortsova Z. I. Bkhatti 《Chemistry of Heterocyclic Compounds》1981,17(5):486-489
The PMR spectra of N-acyl-1-methyl-1,2,3,4-tetrahydroisoquinolines were studied. The conformational parameters of retarded internal rotation about the partially double C=N bond were determined.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 662–665, May, 1981. 相似文献
18.
Krivdin LB 《Magnetic resonance in chemistry : MRC》2004,42(1):1-13
A full set of carbon-carbon coupling constants have been calculated at the SOPPA level in the series of six most representative propellanes. Special attention was focused on spin-spin couplings involving both bridgehead carbons, and these data were rationalized in terms of the multipath coupling mechanism and hybridization effects. Many unknown couplings in the propellane frameworks were predicted with high reliability. 相似文献
19.
20.
Takahashi K Kodama R Tanaka KA Hashimoto H Kato Y Mima K Weber FA Barbee TW Da Silva LB 《Physical review letters》2000,84(11):2405-2408
A laser self-focused channel formation into overdense plasmas was observed using a soft x-ray laser probe system with a grid image refractometry (GIR) technique. 1.053 &mgr;m laser light with a 100 ps pulse duration was focused onto a preformed plasma at an intensity of 2x10(17) W/cm (2). Cross sections of the channel were obtained which show a 30 &mgr;m diameter in overdense plasmas. The channel width in the overdense region was kept narrow as a result of self-focusing. Conically diverging density ridges were also observed along the channel, indicating a Mach cone created by a shock wave due to the supersonic propagation of the channel front. 相似文献