全文获取类型
收费全文 | 2343篇 |
免费 | 369篇 |
国内免费 | 193篇 |
专业分类
化学 | 1180篇 |
晶体学 | 32篇 |
力学 | 91篇 |
综合类 | 27篇 |
数学 | 386篇 |
物理学 | 1189篇 |
出版年
2023年 | 12篇 |
2022年 | 51篇 |
2021年 | 48篇 |
2020年 | 73篇 |
2019年 | 52篇 |
2018年 | 45篇 |
2017年 | 59篇 |
2016年 | 73篇 |
2015年 | 81篇 |
2014年 | 102篇 |
2013年 | 243篇 |
2012年 | 113篇 |
2011年 | 128篇 |
2010年 | 110篇 |
2009年 | 158篇 |
2008年 | 161篇 |
2007年 | 191篇 |
2006年 | 126篇 |
2005年 | 125篇 |
2004年 | 105篇 |
2003年 | 104篇 |
2002年 | 78篇 |
2001年 | 86篇 |
2000年 | 74篇 |
1999年 | 74篇 |
1998年 | 71篇 |
1997年 | 44篇 |
1996年 | 56篇 |
1995年 | 50篇 |
1994年 | 42篇 |
1993年 | 26篇 |
1992年 | 29篇 |
1991年 | 25篇 |
1990年 | 5篇 |
1989年 | 9篇 |
1988年 | 17篇 |
1987年 | 9篇 |
1986年 | 5篇 |
1985年 | 7篇 |
1984年 | 6篇 |
1983年 | 1篇 |
1982年 | 7篇 |
1981年 | 5篇 |
1980年 | 5篇 |
1979年 | 4篇 |
1978年 | 4篇 |
1976年 | 1篇 |
1973年 | 5篇 |
排序方式: 共有2905条查询结果,搜索用时 15 毫秒
1.
Seema Prasad 《Molecular Crystals and Liquid Crystals》2018,665(1):52-63
Molecular structure and vibrational spectroscopic studies of higher homologous series nematogenic p-n-alkylbenzoic acids (nBAC) that have 6 (6BAC) and 7 (7BAC) carbon atoms in the alkyl chain have been investigated using the Density Functional Becke3-Lee-Yang-Parr (B3LYP) level with the basis set 6-31++G (d.p) and Hartree Fock (HF) with the same basis set. The observed vibrational spectra has been resolved and assigned in detail for comparision with both the molecules. These results indicate that DFT and HF values are slightly different at both the levels. A comparision of chemical reactivity such as HOMO (EH), LUMO (EL) energies, energy gap (Eg), ionization energy (I), electron affinity (A), electro negativity (χ), chemical hardness (η), electronic chemical potential (μ), electrophilicity index (ω), and softness (S) has been made. It has been observed that the decrement has occurred in the energy band gap value of isolated molecule with increment in alkyl chain length. This provides valuable information regarding enhancing the stability of liquid crystal materials by maintaining the conductivity. 相似文献
2.
Two novel 2′-hydroxychalcone derivatives (i.e., M1 and M2) are explored in this work. We mainly focus on investigating the effects of photoexcitation on hydrogen bonds and on the excited-state intramolecular proton transfer (ESIPT) process. On the basis of calculations of electrostatic potential surface and intramolecular interactions, we verify the formation of hydrogen bond O1 H2···O3 in both S0 and S1 states. Exploring the ultraviolet–visible spectra in the liquid phase, our simulated results reappear in the experimental phenomenon. Analyzing molecular geometry and infrared stretching vibrational spectra, we confirm O1 H2···O3 is strengthened for both M1 and M2 in the S1 state. We further confirm that charge redistribution facilitates ESIPT tendency. Constructing potential energy curves, we find the ultrafast ESIPT behavior for M1, which is because of the deficiency of side hydroxyl moiety comparing with M2. This work makes a reasonable affiliation of the ESIPT mechanism for M1 and M2. We wish this paper could facilitate understanding these two novel systems and promote their applications. 相似文献
3.
许雪松 《原子与分子物理学报》2006,23(1):137-142
应用密度泛函B3LYP/6—31+G(d,p)方法对C8H80-(H2O)n(n=1~5)团簇这种弱相互作用体系进行垒自由度能量梯度优化,得到该系列团簇的稳定蛄构.计算结果表明。在该系列二元团簇中,一方面水分子数目的多少对苯基丙酮分子的结构影响很小,另一方面由于苯基丙酮分子的存在,破坏了团簇中水分子的对称性结构,在团簇内部极力形成O—H—O这样弯曲的有方向性的氢键.对苯基丙酮-水这样结构复杂的团簇,指认光谱的难度非常大,本文只讨论了与C=O有关的振动峰和水分子的对称伸缩振动的最强峰. 相似文献
4.
Gauss periods give an exponentiation algorithm that is fast for many finite fields but slow for many other fields. The current paper presents a different method for construction of elements that yield a fast exponentiation algorithm for finite fields where the Gauss period method is slow or does not work. The basic idea is to use elements of low multiplicative order and search for primitive elements that are binomial or trinomial of these elements. Computational experiments indicate that such primitive elements exist, and it is shown that they can be exponentiated fast. 相似文献
5.
给出2005年全国部分高校研究生数学建模竞赛D题的研究背景,对参赛论文作了简要评注,并提供了一种参考解答. 相似文献
6.
7.
8.
We report a comprehensive analyzes of the Fourier transform infrared (FTIR) absorption and Raman scattering data on the structural and vibrational properties of dilute ternary GaAs1−xNx,[GaP1−xNx] (x<0.03) alloys grown on GaAs [GaP] by metal organic chemical vapor deposition (MOCVD) and solid source molecular beam epitaxy (MBE). By using realistic total energy and lattice dynamical calculations, the origin of experimentally observed N-induced vibrational features are characterized. Useful information is obtained about the structural stability, vibrational frequencies, lattice relaxations and compositional disorder in GaNAs (GaNP) alloys. At lower composition (x<0.015) most of the N atoms occupy the As [P] sublattice {NAs[NP]}—they prefer moving out of their substitutional sites to more energetically favorable locations at higher x. Our results for the N-isotopic shifts of local mode frequencies compare favorably well with the existing FTIR data. 相似文献
9.
Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized. 相似文献
10.
胡迪鹤 《数学物理学报(B辑英文版)》2005,25(1):23-29
This paper is a continuation of [8]. In Section 1, three kinds of communication are introdnced for two states and the relations among them are investigated. In Section 2, two kinds of period of a state are introdnced and it is obtained that the period is a “class property” ,i.e. two states x and y belong to same class implies the period of x is equal to the period of y. 相似文献