全文获取类型
收费全文 | 163篇 |
免费 | 11篇 |
国内免费 | 44篇 |
专业分类
化学 | 180篇 |
力学 | 1篇 |
综合类 | 2篇 |
物理学 | 35篇 |
出版年
2024年 | 3篇 |
2023年 | 1篇 |
2022年 | 4篇 |
2021年 | 4篇 |
2020年 | 1篇 |
2019年 | 2篇 |
2018年 | 3篇 |
2017年 | 5篇 |
2015年 | 4篇 |
2014年 | 4篇 |
2013年 | 11篇 |
2012年 | 7篇 |
2011年 | 12篇 |
2010年 | 5篇 |
2009年 | 8篇 |
2008年 | 15篇 |
2007年 | 13篇 |
2006年 | 20篇 |
2005年 | 10篇 |
2004年 | 6篇 |
2003年 | 8篇 |
2002年 | 8篇 |
2001年 | 12篇 |
2000年 | 6篇 |
1999年 | 2篇 |
1998年 | 6篇 |
1997年 | 2篇 |
1996年 | 10篇 |
1995年 | 4篇 |
1994年 | 2篇 |
1993年 | 2篇 |
1992年 | 6篇 |
1991年 | 4篇 |
1990年 | 1篇 |
1989年 | 1篇 |
1988年 | 1篇 |
1987年 | 2篇 |
1982年 | 1篇 |
1980年 | 1篇 |
1977年 | 1篇 |
排序方式: 共有218条查询结果,搜索用时 38 毫秒
1.
应用一种反映分子局部微环境描述子--原子电性相互作用矢量(vector of atomic electronegative interaction,AEIV)和原子杂化状态指数(Atomic Hybridation State Index, AHSI)对饱和脂肪酮类化合物的55种分子中的153个13C NMR谱建模模拟,应用多元线性回归方法得到定量结构波谱关系(QSSR)模型的复相关系数RMM=0.997, 标准偏差为SDMM=7.155. 采用留一法交互检验的结果是RCV=0.993,SDCV=10.195. 并随机抽出三部分分子进行检验,得到的相关系数分别是RMM1=0.996,RMM2=0.996,RMM3=0.999. 研究结果表明使用AEIV和AHSI所建模型预测能力是相当稳定的. 相似文献
2.
基于分子电性距离矢量(M_t)表征21个芳胺喹唑啉衍生物的分子结构,并与其对人胃癌细胞的抗癌活性(pI)关联。通过最佳变量子集回归方法建立上述化合物抗胃癌活性的三参数(M_(15)、M_(18)、M_(82))定量构效关系模型。其交叉验证系数(R_(cv)~2)、非交叉验证系数(R~2)依次为0.386和0.737。通过R、R_(cv)~2、V_(IF)等检验,模型具有较好的相关性、稳健性和预测能力。结果显示,-CH_2-、-CH、-O-、-S-和-NH-等分子结构单元直接影响这些化合物的抗胃癌活性。将M_(15)、M_(18)、M_(82)作为人工神经网络的输入层结点,采用3∶3∶1的网络结构,利用BP算法获得了令人满意的pI模型,其R~2和标准偏差S_D分别为0.992和0.080,表明pI与三参数呈现优异的非线性关系。 相似文献
3.
4.
部分有机物蝌蚪麻醉活性的预测 总被引:1,自引:1,他引:0
基于定量结构-活性相关性(QSAR)原理,研究了49种有机化合物结构与其蝌蚪麻醉活性的内在定量关系。首先应用分子电性作用矢量(molecular electronegativity interaction vector,MEIV)表征49种有机化合物的结构,再采用多元线性回归(MLR)方法建立了相应的QSAR预测模型,最后对所建模型分别进行了内部验证和外部验证。所建模型的复相关系数(Rcum)、留一法(LOO)交互校验复相关系数(RCV)和外部样本校验复相关系数(Qext)分别为0.9415、0.9127和0.9253,证明该模型均具有较高的稳定性和预测能力。 相似文献
5.
6.
7.
Two‐component relativistic density functional theory (DFT) with the second‐order Douglas–Kroll–Hess (DKH2) one‐electron Hamiltonian was applied to the calculation of nuclear magnetic resonance (NMR) shielding constant. Large basis set dependence was observed in the shielding constant of Xe atom. The DKH2‐DFT‐calculated shielding constants of I and Xe in HI, I2, CuI, AgI, and XeF2 agree well with those obtained by the four‐component relativistic theory and experiments. The Au NMR shielding constant in AuF is extremely more positive than in AuCl, AuBr, and AuI, as reported recently. This extremely positive shielding constant arises from the much larger Fermi contact (FC) term of AuF than in others. Interestingly, the absolute values of the paramagnetic and the FC terms are considerably larger in CuF and AuF than in others. The large paramagnetic term of AuF arises from the large d‐components in the Au dπ –F pπ and Au sdσ–F pσ molecular orbitals (MOs). The large FC term in AuF arises from the small energy difference between the Au sdσ + F pσ and Au sdσ–F pσ MOs. The second‐order magnetically relativistic effect, which is the effect of DKH2 magnetic operator, is important even in CuF. This effect considerably improves the overestimation of the spin‐orbit effect calculated by the Breit–Pauli magnetic operator. © 2013 Wiley Periodicals, Inc. 相似文献
8.
Sture Nordholm 《Molecules (Basel, Switzerland)》2021,26(12)
Pauling introduced the concept of electronegativity of an atom which has played an important role in understanding the polarity and ionic character of bonds between atoms. We set out to define a related concept of atomic reactivity in such a way that it can be quantified and used to predict the stability of covalent bonds in molecules. Guided by the early definition of electronegativity by Mulliken in terms of first ionization energies and Pauling in terms of bond energies, we propose corresponding definitions of atomic reactivity. The main goal of clearly distinguishing the inert gas atoms as nonreactive is fulfilled by three different proposed measures of atomic reactivity. The measure likely to be found most useful is based on the bond energies in atomic hydrides, which are related to atomic reactivities by a geometric average. The origin of the atomic reactivity is found in the symmetry of the atomic environment and related conservation laws which are also the origin of the shell structure of atoms and the periodic table. The reactive atoms are characterized by degenerate or nearly degenerate (several states of the same or nearly the same energy) ground states, while the inert atoms have nondegenerate ground states and no near-degeneracies. We show how to extend the use of the Aufbau model of atomic structure to qualitatively describe atomic reactivity in terms of ground state degeneracy. The symmetry and related conservation laws of atomic electron structures produce a strain (energy increase) in the structure, which we estimate by use of the Thomas-Fermi form of DFT implemented approximately with and without the symmetry and conservation constraints. This simplified and approximate analysis indicates that the total strain energy of an atom correlates strongly with the corresponding atomic reactivity measures but antibonding mechanisms prevent full conversion of strain relaxation to bonding. 相似文献
9.
基团电负性 总被引:5,自引:0,他引:5
聂长明 《武汉大学学报(理学版)》2000,46(2):176-180
在电负性均衡原理基础上,提出了一个新的计算基团电负性公式用上式计算了528个开链基团和环状基团的电负性,计算结果与国内外流行几套基团电负性颇为一致,且呈明显的变化规律. 相似文献
10.
The total capability of an atom attracting valence electrons can be measured by the sum of ionization energies of valence electron in a ground‐state free atom plus its electron affinity called Total Attracting Energy, TAE = ΣniEi + EA, where, Ei is the ionization energy of the ith valence‐shell electron in a ground‐state free atom, ni is the number of valence‐shell electron bearing energy Ei, and EA is the electron affinity. And the electronegativity χCL is proportional to the average of TAE, AAE = TAEav, divided by Σni, the number of atomic valence‐shell electrons. χCL = 0.1813 TAEav = 0.1813 AAE = 0.1813 TAE/Σni, = 0.1813 (ΣniEI + EA)/Σni. Further, the atomic valence orbital electronegativity can be also obtained from the TAE value of an atom. Some discussions were made on several special aspects such as scale of rare gases, comparisons with Pauling's and Allen's scales, etc. 相似文献