首页 | 本学科首页   官方微博 | 高级检索  
文章检索
  按 检索   检索词:      
出版年份:   被引次数:   他引次数: 提示:输入*表示无穷大
  收费全文   577篇
  免费   2篇
  国内免费   1篇
化学   356篇
晶体学   37篇
力学   5篇
数学   75篇
物理学   107篇
  2024年   2篇
  2023年   9篇
  2022年   3篇
  2021年   8篇
  2020年   21篇
  2019年   15篇
  2018年   9篇
  2017年   10篇
  2016年   17篇
  2015年   19篇
  2014年   16篇
  2013年   33篇
  2012年   29篇
  2011年   34篇
  2010年   18篇
  2009年   21篇
  2008年   33篇
  2007年   42篇
  2006年   37篇
  2005年   24篇
  2004年   26篇
  2003年   18篇
  2002年   14篇
  2001年   6篇
  2000年   9篇
  1999年   5篇
  1998年   5篇
  1997年   6篇
  1996年   4篇
  1995年   2篇
  1994年   4篇
  1993年   6篇
  1992年   8篇
  1991年   7篇
  1990年   2篇
  1989年   4篇
  1988年   3篇
  1987年   2篇
  1985年   3篇
  1984年   4篇
  1982年   6篇
  1981年   3篇
  1978年   5篇
  1977年   3篇
  1976年   2篇
  1974年   6篇
  1973年   2篇
  1972年   3篇
  1895年   1篇
  1884年   1篇
排序方式: 共有580条查询结果,搜索用时 0 毫秒
101.
102.
103.
104.
105.
106.
    
This work presents an analysis of the equivalence of MP2 and DFT (B3LYP functional) conformational populations. As a test case, we select three cholinergic agents (trans‐nicotine, acetylcholine, and the nicotinic analgesic ABT‐594), where the minima on the conformational energy hypersurfaces expand a large range of energies (~0–30 kJ mol?1). From energetic and structural data obtained in vacuo at the MP2 and B3LYP/cc‐pVDZ levels, we build conformational partition functions, including the effect of the conformational kinetic energy and the rotovibrational coupling. Our results at a physiological temperature (37°C) show qualitative agreement in all cases. Quantitative agreement, however, is only found for trans‐nicotine and ABT‐594. In the first case, energy minima differ by <0.2 kJ mol?1. Therefore, the equivalence of structural results translates in the equivalence of the conformational distribution. For ABT‐594, the minima are separated by as much as 8.0 kJ mol?1, and the conformational energy determines the conformational distribution. In this case, the slight relative variation of conformational energy, between B3LYP and MP2, does not affect the population, since the secondary minima are high in energy and very low in population. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005  相似文献   
107.
We introduce several variations of the Turan and Ramsey numbers, including zero-sum and bounded-average Ramsey numbers. Some interesting relations between these concepts are presented. In particular, a generalization of the k-local Ramsey numbers is established.  相似文献   
108.
Yttria-stabilized zirconias Zr1?xYxO2?0.5x (tetragonal, cubic fluorite, and cubic CLn2O3-type forms) are investigated by spectroscopic methods. Optically active europium ions that partially substitute yttrium ions act as a structural microprobe. Both conventional ultraviolet and dye laser (site-selective) excitation are used. The yttria-stabilized zirconias may be well described by a cationic sublattice in which tetravalent and trivalent cations are statistically distributed. The anionic sublattice accommodates vacancies at random on oxygen positions. These vacancies in turn cause complex oxygen displacements giving rise to what may be described as a “glass of anions.”  相似文献   
109.
Abstract

Dipole molecules become arranged in a highly ordered manner within zeolite pores. They are oriented nearly parallel to the straight channels and aligned collectively into one specific direction. They form arrangements different from the crystallization in the free bulk as well as different from arrangements in amorphous hosts. This polar arrangement results in (i) a lowering of the symmetry of the guest-host system compared to the host, (ii) nonlinear optical effects of second order such as second harmonic generation, (iii) a macroscopic polarization giving rise to pyroelectric effects and (iv) special phase transition phenomena in these one-dimensional systems.  相似文献   
110.
    
Oxygen scrambling is observed when a 1:1 mixture of 16O2 and 18O2 in nitrogen/helium buffer (total O2: 5–20%) is treated at atmospheric pressure in a surface discharge plasma reactor. The statistical isotope distribution (16O2/18O2/16O18O = 1:1:2) is achieved with a very low SIE (i.e., the energy per unit volume). This process, implemented by kinetic simulations, is proposed as a chemical probe for the determination of the average O‐atom density in atmospheric plasmas. It was found that, within the explored composition range (5–20% O2 in N2/He buffer), the average O‐atom density increases with SIE, while it decreases with increasing content of O2 in the gas being treated. In contrast, an opposite trend is observed for ozone production, which increases with the concentration of O2 in the treated gas. These observations are consistent with the known reaction of O‐atoms with O2 to form ozone, which, at constant total pressure, is expected to favor ozone production as the concentration of O2 is increased.

  相似文献   

设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号