全文获取类型
收费全文 | 116篇 |
免费 | 15篇 |
国内免费 | 5篇 |
专业分类
化学 | 56篇 |
力学 | 12篇 |
综合类 | 5篇 |
数学 | 43篇 |
物理学 | 20篇 |
出版年
2023年 | 1篇 |
2022年 | 2篇 |
2021年 | 3篇 |
2020年 | 4篇 |
2019年 | 1篇 |
2018年 | 2篇 |
2017年 | 7篇 |
2016年 | 8篇 |
2015年 | 5篇 |
2014年 | 2篇 |
2013年 | 10篇 |
2012年 | 9篇 |
2011年 | 6篇 |
2010年 | 7篇 |
2009年 | 3篇 |
2008年 | 5篇 |
2007年 | 2篇 |
2006年 | 5篇 |
2005年 | 7篇 |
2004年 | 7篇 |
2003年 | 10篇 |
2002年 | 5篇 |
2001年 | 6篇 |
2000年 | 9篇 |
1999年 | 1篇 |
1998年 | 2篇 |
1997年 | 2篇 |
1991年 | 1篇 |
1985年 | 1篇 |
1984年 | 1篇 |
1983年 | 1篇 |
1979年 | 1篇 |
排序方式: 共有136条查询结果,搜索用时 15 毫秒
1.
2.
Ai Suzuki Parasuraman Selvam Tomonori Kusagaya Seiichi Takami Momoji Kubo Akira Imamura Akira Miyamoto 《International journal of quantum chemistry》2005,102(3):318-327
The decomposition reaction dynamics of 2,3,4,4′,5‐penta‐chlorinated biphenyl (2,3,4,4′,5‐PeCB), 3,3′,4,4′,5‐penta‐chlorinated biphenyl (3,3′,4,4′,5‐PeCB), and 2,3,7,8‐tetra‐chlorinated dibenzo‐p‐dioxin (2,3,7,8‐TCDD) was clarified for the first time at atomic and electronic levels, using our novel tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization. The calculation speed of our new method is over 5000 times faster than that of the conventional first‐principles molecular dynamics method. We confirmed that the structure, energy, and electronic states of the above molecules calculated by our new method are quantitatively consistent with those by first‐principles calculations. After the confirmation of our methodology, we investigated the decomposition reaction dynamics of the above molecules and the calculated dynamic behaviors indicate that the oxidation of the 2,3,4,4′,5‐PeCB, 3,3′,4,4′,5‐PeCB, and 2,3,7,8‐TCDD proceeds through an epoxide intermediate, which is in good agreement with the previous experimental reports and consistent with our static density functional theory calculations. These results proved that our new tight‐binding quantum chemical molecular dynamics method with first‐principles parameterization is an effective tool to clarify the chemical reaction dynamics at reaction temperatures. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
3.
Pigel和Tiller提出了简明、灵活的B样条曲面拟合方法.本文在Pigel和Tiller的方法的基础上,提出了适用于地质建模的基于重采样的B样条曲面拟合方法.该方法首先用重心坐标对原始的数据点进行重采样,然后对重采样得到的数据点进行拟合.拟合的误差可以通过修改控制顶点的个数来控制.结果表明:拟合得到的B样条曲面是光顺的. 相似文献
4.
Christopher G. Mayne Jan Saam Klaus Schulten Emad Tajkhorshid James C. Gumbart 《Journal of computational chemistry》2013,34(32):2757-2770
The inability to rapidly generate accurate and robust parameters for novel chemical matter continues to severely limit the application of molecular dynamics simulations to many biological systems of interest, especially in fields such as drug discovery. Although the release of generalized versions of common classical force fields, for example, General Amber Force Field and CHARMM General Force Field, have posited guidelines for parameterization of small molecules, many technical challenges remain that have hampered their wide‐scale extension. The Force Field Toolkit (ffTK), described herein, minimizes common barriers to ligand parameterization through algorithm and method development, automation of tedious and error‐prone tasks, and graphical user interface design. Distributed as a VMD plugin, ffTK facilitates the traversal of a clear and organized workflow resulting in a complete set of CHARMM‐compatible parameters. A variety of tools are provided to generate quantum mechanical target data, setup multidimensional optimization routines, and analyze parameter performance. Parameters developed for a small test set of molecules using ffTK were comparable to existing CGenFF parameters in their ability to reproduce experimentally measured values for pure‐solvent properties (<15% error from experiment) and free energy of solvation (±0.5 kcal/mol from experiment). © 2013 Wiley Periodicals, Inc. 相似文献
5.
6.
The goal of the paper is to automatize the construction and parameterization of kinetic reaction mechanisms that can describe a set of experimentally measured concentration versus time curves. Using the framework and theorems of formal reaction kinetics, first, we build a set of possible mechanisms with a given number of measured and unmeasured (real or fictitious) species and reaction steps that fulfill some chemically reasonable requirements. Then we fit all the corresponding mass-action kinetic models and offer the best one to the chemist to help explain the underlying chemical phenomenon or to use it for predictions. We demonstrate the use of the method via two simple examples: on an artificial, simulated set of data and on a small real-life data set. The method can also be used to do a kind of lumping to generate a model that can reproduce the simulation results of a detailed mechanism with less species and thereby can largely accelerate spatially inhomogeneous simulations. 相似文献
7.
Formalization for problems of multicriteria decision making under uncertainty is constructed in terms of guaranteed and weak
estimates. A relevant definition of the vector maximinimax value is given. Parameterization and approximation of maximum,
minimax, and maximinimax values based on the inverse logical convolution are suggested. An application for multicommodity
networks is considered.
Received: December 13, 2000 / Accepted: August 21, 2001?Published online May 8, 2002 相似文献
8.
In this paper, we discuss an inverse problem, i.e., the reconstruction of a linear differential dynamic system from the given discrete data of the solution. We propose a model and a corresponding algorithm to recover the coefficient matrix of the differential system based on the normal vectors from the given discrete points, in order to avoid the problem of parameterization in curve fitting and approximation. We also give some theoretical analysis on our algorithm. When the data points are taken from the solution curve and the set composed of these data points is not degenerate, the coefficient matrix $A$ reconstructed by our algorithm is unique from the given discrete and noisefree data. We discuss the error bounds for the approximate coefficient matrix and the solution which are reconstructed by our algorithm. Numerical examples demonstrate the effectiveness of the algorithm. 相似文献
9.
Deficiencies in energetics obtained using the common semiempirical methods, AM1, PM3, and MNDO, may partly be traced to the use of pseudoatomic equivalents for conversion of molecular energies to heats of formation at 298 K. We present an alternative scheme based on the use of bond and group equivalents. Values for the 61 bond and group equivalents necessary for treatment of molecules containing the common organic elements, hydrogen, carbon, nitrogen, and oxygen have been derived. For a set of 583 neutral, closed-shell molecules mean absolute errors in AM1, PM3, and MNDO heats of formation are reduced from 6.6, 4.2, and 8.2 kcal/mol to 2.3, 2.2, and 3.0 kcal/mol, respectively. Several systematic problems are overcome in the present scheme including relative stabilities of branched hydrocarbons, energetics of conjugated systems, heats of formation of long chain hydrocarbons, and enthalpies of molecules containing multiple heteroatoms. Although the approach is restricted to molecules with well-defined functional groups, the equivalents are easy to incorporate and are chemically relevant. This revised procedure allows semiempirical methods to be used for far more reliable evaluations of heats of reactions. Estimates are made of the errors inherent in these semiempirical formalisms, arising from integral approximations and the neglect of explicit treatment of electron correlation effects, while excluding those from inadequate parameterization. 相似文献
10.
基于本实验室提出一种新型以势能形式表达的分子距边矢量, 深入地系统研究了核磁共振碳-13谱化学位移和(CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用. 借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究, 发现烷烃13C NMR 化学位移和(CSS)与其分子距边矢量及路径长度指数有良好线性相关性, 回归方程及其统计参数为:CSS=bν+cp3=∑mj=0bjνj+b11p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9+b10ν10+b11p3=-13.576+22.179ν1+28.407ν2+25 .950ν3+26.690ν4+14.498ν5+5.726ν6-5.379ν7-3.214ν8-15.021ν9 -25.710ν10+12.278p3 n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.1 18, F= 773.116, U=144228.844, Q=864.938; CV: R2CV=0.980, EV=98.83%, RMS=7.126 1, SDCV=7.634, FCV=221.720, UCV=142121.891, QCV=2971 .896.结果良好. 相似文献