全文获取类型
收费全文 | 1726篇 |
免费 | 77篇 |
国内免费 | 3篇 |
专业分类
化学 | 1157篇 |
晶体学 | 14篇 |
力学 | 31篇 |
数学 | 214篇 |
物理学 | 390篇 |
出版年
2023年 | 11篇 |
2022年 | 12篇 |
2021年 | 37篇 |
2020年 | 30篇 |
2019年 | 33篇 |
2018年 | 21篇 |
2017年 | 18篇 |
2016年 | 44篇 |
2015年 | 47篇 |
2014年 | 51篇 |
2013年 | 93篇 |
2012年 | 108篇 |
2011年 | 89篇 |
2010年 | 59篇 |
2009年 | 53篇 |
2008年 | 120篇 |
2007年 | 111篇 |
2006年 | 107篇 |
2005年 | 108篇 |
2004年 | 81篇 |
2003年 | 67篇 |
2002年 | 71篇 |
2001年 | 47篇 |
2000年 | 55篇 |
1999年 | 27篇 |
1998年 | 29篇 |
1997年 | 25篇 |
1996年 | 28篇 |
1995年 | 14篇 |
1994年 | 18篇 |
1993年 | 10篇 |
1992年 | 21篇 |
1991年 | 10篇 |
1990年 | 24篇 |
1989年 | 12篇 |
1988年 | 10篇 |
1987年 | 12篇 |
1986年 | 8篇 |
1985年 | 12篇 |
1984年 | 8篇 |
1983年 | 9篇 |
1982年 | 10篇 |
1981年 | 5篇 |
1980年 | 6篇 |
1979年 | 4篇 |
1978年 | 5篇 |
1977年 | 4篇 |
1975年 | 5篇 |
1973年 | 3篇 |
1972年 | 4篇 |
排序方式: 共有1806条查询结果,搜索用时 31 毫秒
81.
J Pacheco A Alvarez I García F Angel-Bello 《The Journal of the Operational Research Society》2012,63(5):569-581
The work addressed in this paper is motivated from a real problem proposed to the authors by a bakery company in Northern Spain. The objective is to minimize the total distance travelled for the daily routes over the week. In order to reduce this total distance, some flexibility in the dates of delivery is introduced. A mixed-integer linear model for the problem is formulated. In addition, a two-phase method based in GRASP and path-relinking metaheuristic strategies is proposed. Computational experiments show that the method performs very well, obtaining high-quality solutions in short computational times. Moreover, when it is applied to real-data-based instances, the obtained solutions considerably reduce transportation costs over the planning horizon. 相似文献
82.
Gonzalo Astray Juan F. Gálvez Juan C. Mejuto Oscar A. Moldes Iago Montoya 《Journal of computational chemistry》2013,34(5):355-359
In this article, an artificial neural network to predict the flash point of 95 esters was implemented. Four variables were used for its development. A neural network with 4‐5‐8‐5‐1 topology was encountered to gain the best agreement of the experimental results with those predicted (square correlation coefficient (R2) and root mean square error were 0.99 and 5.46 K for the training phase and 0.96 and 13.02 K for the testing set). © 2012 Wiley Periodicals, Inc. 相似文献
83.
A QM/MM study on the reaction pathway leading to 2‐Aceto‐2‐hydroxybutyrate in the catalytic cycle of AHAS
下载免费PDF全文
![点击此处可从《Journal of computational chemistry》网站下载免费的PDF全文](/ch/ext_images/free.gif)
Leslie Sánchez Gonzalo A. Jaña Eduardo J. Delgado 《Journal of computational chemistry》2014,35(6):488-494
The reaction between the intermediate 2‐hydroxyethyl‐thiamin diphosphate (HEThDP?) and 2‐ketobutyrate, in the third step of the catalytic cycle of acetodydroxy acid synthase, is addressed from a theoretical point of view by means of hybrid quantum/molecular mechanical calculations. The QM region includes one molecule of 2‐ketobutyrate, the HEThDP? intermediate, and the residues Arg 380 y Glu 139; whereas the MM region includes the rest of the protein. The study includes potential energy surface scans to identify and characterize critical points on it, transition state search and activation barrier calculations. The results show that the reaction occurs via a two‐step mechanism corresponding to the carboligation and proton transfer in the first stage; and the product release in the second step. © 2014 Wiley Periodicals, Inc. 相似文献
84.
P. Perez‐Tejeda A. Jimenez‐Ruiz E. M. Grueso R. Prado‐Gotor C. Carrasco A. Pastor N. Alvarez M. Garcia‐Lora M. Garcia‐Pageo 《国际化学动力学杂志》2013,45(12):780-786
The electron transfer reaction between [Ru(NH3)5pz]2+ and [Co(C2O4)3]3? was studied in the presence of monomers and aggregates of bile salts (sodium deoxycholate, sodium taurodeoxycholate, and sodium glycocholate) at 298.2 ± 0.1 K. The results show a decreasing rate constant with the successive addition of bile salts. To rationalize the trends of the reaction rate on the [bile salts], two models were used. One of them takes into account the aggregation feature by considering a stepwise self‐association between monomers, whereas the other assumes the formation of a critical micellar concentration. Binding constants between [Ru(NH3)5pz]2+ species and deoxycholate or taurodeoxycholate aggregates were higher than that for glycocholate aggregates. These results are consistent with the way in which the monomers are added to form the bile anion aggregates. 相似文献
85.
Sara Bertuzzi Dr. Ana Gimeno Reyes Núñez-Franco Dr. Ganeko Bernardo-Seisdedos Sandra Delgado Dr. Gonzalo Jiménez-Osés Dr. Oscar Millet Prof. Dr. Jesús Jiménez-Barbero Dr. Ana Ardá 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(67):15643-15653
The interaction of human galectin-1 with a variety of oligosaccharides, from di-(N-acetyllactosamine) to tetra-saccharides (blood B type-II antigen) has been scrutinized by using a combined approach of different NMR experiments, molecular dynamics (MD) simulations, and isothermal titration calorimetry. Ligand- and receptor-based NMR experiments assisted by computational methods allowed proposing three-dimensional structures for the different complexes, which explained the lack of enthalpy gain when increasing the chemical complexity of the glycan. Interestingly, and independently of the glycan ligand, the entropy term does not oppose the binding event, a rather unusual feature for protein-sugar interactions. CLEANEX-PM and relaxation dispersion experiments revealed that sugar binding affected residues far from the binding site and described significant changes in the dynamics of the protein. In particular, motions in the microsecond-millisecond timescale in residues at the protein dimer interface were identified in the presence of high affinity ligands. The dynamic process was further explored by extensive MD simulations, which provided additional support for the existence of allostery in glycan recognition by human galectin-1. 相似文献
86.
Prof. Santiago Alvarez 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(19):4350-4377
After briefly reviewing the applications of the coordination ability indices proposed earlier for anions and solvents toward transition metals and lanthanides, a new analysis of crystal structures is applied now to a much larger number of coordinating species: anions (including those that are present in ionic solvents), solvents, amino acids, gases, and a sample of neutral ligands. The coordinating ability towards s-block elements is now also considered. The effect of several factors on the coordinating ability will be discussed: (a) the charge of an anion, (b) the chelating nature of anions and solvents, (c) the degree of protonation of oxo-anions, carboxylates and amino carboxylates, and (d) the substitution of hydrogen atoms by methyl groups in NH3, ethylenediamine, benzene, ethylene, pyridine and aldehydes. Hit parades of solvents and anions most commonly used in the areas of transition metal, s-block and lanthanide chemistry are deduced from the statistics of their presence in crystal structures. 相似文献
87.
In this paper we establish various existence, nonexistence and multiplicity results for fully nonlinear Dirichlet problems associated to nonlocal Hamilton–Jacobi equations. This study is accomplished by a careful analysis of the principal eigenvalues of the elliptic operator. Resonance phenomena and anti maximum principles are also established. 相似文献
88.
89.
90.