全文获取类型
收费全文 | 83篇 |
免费 | 4篇 |
国内免费 | 2篇 |
专业分类
化学 | 61篇 |
力学 | 4篇 |
数学 | 1篇 |
物理学 | 23篇 |
出版年
2022年 | 1篇 |
2021年 | 1篇 |
2020年 | 2篇 |
2019年 | 2篇 |
2017年 | 3篇 |
2016年 | 1篇 |
2015年 | 3篇 |
2013年 | 5篇 |
2012年 | 4篇 |
2011年 | 5篇 |
2010年 | 5篇 |
2009年 | 7篇 |
2008年 | 6篇 |
2007年 | 5篇 |
2006年 | 9篇 |
2005年 | 7篇 |
2004年 | 5篇 |
2003年 | 3篇 |
2002年 | 3篇 |
2001年 | 2篇 |
2000年 | 1篇 |
1999年 | 2篇 |
1997年 | 2篇 |
1996年 | 2篇 |
1991年 | 1篇 |
1983年 | 1篇 |
1982年 | 1篇 |
排序方式: 共有89条查询结果,搜索用时 31 毫秒
1.
Product integration rules generalizing the Fej?r, Clenshaw-Curtis,and Filippi quadrature rules respectively are derived for integralswith trigonometric and hyperbolic weight factors. The Chebyshevmoments of the weight functions are found to be given by well-conditionedexpressions, in terms of hypergeometric functions 0F1. An a priori error estimator is discussed which is shown bothto avoid wasteful invocation of the integration rule and toincrease significantly the robustness of the automatic quadratureprocedure. Then, specializing to extended Clenshaw-Curtis (ECC) rules,three types of a posteriori error estimates are considered andthe existence of a great risk of their failure is demonstratedby large scale validation tests. An empirical error estimator,superseding them for slowly varying integrands, is found toresult in a spectacular increase in the output reliability. Finally, enhancements in the control of the interval subdivisionstrategy aiming at increasing code robustness is discussed.Comparison with the code DQAWO of QUADPACK, with about a hundredthousand solved integrals, is illustrative of the increasedrobustness and error estimate reliability of our computer codeimplementation of the ECC rules. 相似文献
2.
Komaragiri V McCarter B Bililign S Hagebaum-Reignier D Ledentu V Jeung GH 《The Journal of chemical physics》2005,123(2):24303
Quenching mechanisms of the Li3p and Li4p states in collision with the nitrogen molecule are studied by laser-induced fluorescence spectroscopy and by a quantum chemical calculation. The Li3p state is observed to be efficiently quenched to the Li3s state detected as intense 3s-->2p emission. The Li4p state is efficiently quenched to the Li4s and Li3d states detected as 4s-2p and 3d-2p emissions, respectively. The potential-energy surfaces for the Li(2s-4p)N2 states show a large number of conical intersections and avoided crossings resulting from the couplings between the ionic [Li+(N2)-] and covalent configurations. There are a large number of stable excited states, and we give here the spectroscopic constants for the lowest two stable isomers correlating to Li2p+N2. 相似文献
3.
Kim SY Augustine S Eo YJ Bae BS Woo SI Kang JK 《The journal of physical chemistry. B》2005,109(19):9397-9403
We use a first-principles calculation and small-angle neutron scattering (SANS) to investigate the mechanism and the nanosize products of the sol-gel reaction with diphenylsilanediol (DPD) and 3-methacryloxypropyltrimethoxysilane (MEMO) precursors in synthesizing a hybrid waveguide material. It is predicted that switching between a DPD hydroxyl and a MEMO methoxy with a reaction rate of 6.8 x 10(-6) s(-1) at 300 K is the fastest process for the first reaction step, thus generating diphenylmethoxysilanol (DPM) and 3-methacryloxypropyldimethoxysilanol (MEDO) as products. However, we determine that this reaction pathway could be modified by the presence of the H2O released from a catalyst such as Ba(OH)2.H2O. Next, switching between the DPM hydroxyl and the MEDO methoxy is followed to generate diphenyldimethoxysilane (DPDM) and 3-methacryloxypropylmethoxysilanediol (MEMDO). However, condensation between a MEMDO hydroxyl and a DPDM methoxy is found to be most favorable for the third reaction step, which generates the DPDM-MEMDO dimer and CH3OH molecule as products. In a similar fashion, a DPDM methoxy of the DPDM-MEMDO dimer can condense with a MEMDO hydroxyl of the second DPDM-MEMDO dimer to increase the chain, but its reaction rate of 2.8 x 10(-11) s(-1) is predicted to be about 5 times smaller than that between a DPDM methoxy and a MEMDO hydroxyl. This implies that the reaction rate for the larger nanostructures becomes smaller. Additionally, our SANS measurements determine that the final products from our sol-gel reaction are on the nanometer scale, at sizes from 1.76 to 2.36 nm. 相似文献
4.
A. Yiannopoulou T. Leininger A. M. Lyyra G.-H. Jeung 《International journal of quantum chemistry》1996,57(4):575-585
Spectroscopic properties of all the electronic states of KRb dissociating into 4s(K) + 5s(Rb), 4s(K) + 5p(Rb), 4p(K) + 5s(Rb), and 4s(K) + 4d(Rb) and some higher-lying excited states are studied with ab initio calculations. Spectroscopic constants, dipole moments, and the nature of the electronic wave functions for these states are reported. Intensities for the singlet-singlet and triplet-triplet transitions are theoretically calculated from the potential energy curves and the transition dipole moments. © 1996 John Wiley & Sons, Inc. 相似文献
5.
[reaction: see text] Using L-proline as catalyst in the asymmetric aldol reaction and a series of benzamides and naphthamides, we have accomplished a dynamic kinetic resolution that simultaneously establishes the stereochemistry of the atropisomeric amide's chiral axis and a stereogenic center. The enantioselectivities ranged from 82% to 95% and the diastereoselectivities from 2.1:1 to 7.0:1. 相似文献
6.
Li L Dai X Liu Y Clevenger JO Field RW Jeung GH Geum N Lyyra AM 《Journal of Molecular Spectroscopy》2001,205(1):139-145
The predissociation of the 1(3)Sigma(-)(g) v >/= 10 levels of (7)Li(2) has been observed by pulsed and continuous-wave perturbation-facilitated optical-optical double-resonance spectroscopy (PFOODR). Our ab initio calculation shows that the inner wall of the 1(3)Sigma(-)(g) potential intersects the 1(3)Pi(g) repulsive potential at internuclear distance R = 2.00 ?. The predissociation is due to a DeltaS = 0, DeltaLambda = +/-1 rotational-electronic interaction with the repulsive 1(3)Pi(g) state. Copyright 2001 Academic Press. 相似文献
7.
BAGHERI GH Azar 《中国化学》2009,27(6):1073-1078
The complexation of zinc(II) with dopamine has been investigated by spectrophotometric measurements in mixed solvent system at an ionic strength of 0.2 mol•dm-3 sodium chloride, employed at at (15±0.1), (25±0.1), (35±0.1) ℃ at inin a pH range of ca. 6 to ca. 7 with a high ratio of ligand to metal. The effect of solvent systems on protonation and complexation are was was discussed. Linear relationships are werewere observed by plotting lg K versus 1/D, where K and D show stability and dielectric constants, respectively. 相似文献
8.
Nam Joo Lee Dongseok Kim Kwangho Yoo Yeji Yu Byeong-Su Kim Jeung Gon Kim 《Journal of polymer science. Part A, Polymer chemistry》2020,58(22):3237-3244
A simple and divergent synthetic strategy of bottlebrush polymers (BBPs) is presented, consisting of postpolymerization modification of a macromonomer and grafting-through polymerization. Beginning with a single macromonomer, its direct modification could build a library of macromonomers with an identical chain length, thus guaranteeing the precision in the synthesis of BBPs. In this study, a newly designed norbornenyl-terminated poly(methyl acrylate) (NB-PMA) is proposed as a chemically robust template. Ti-mediated transesterification of NB-PMA successfully produces structurally diverse polyacrylates while maintaining the terminal norbornenyl group intact. All macromonomers obtained from transesterification possess a good grafting-through ring-opening metathesis polymerization reactivity, furnishing homo, random, and block BBPs in a controllable manner. Moreover, atomic force microscopy analysis supports the controlled side-chain length distribution in the resulting BBPs. 相似文献
9.
[reaction: see text] We report the catalytic asymmetric allylation of ketones under highly concentrated reaction conditions with a catalyst generated from titanium tetraisopropoxide and BINOL (1:2 ratio) in the presence of isopropanol. This catalyst promotes the addition of tetraallylstannane to a variety of ketones to produce tertiary homoallylic alcohols in excellent yield (80-99%) with high enantioselectivities (79-95%). The resulting homoallylic alcohols can also be epoxidized in situ using tert-butyl hydroperoxide (TBHP) to afford cyclic epoxy alcohols in high yield (84-87%). 相似文献
10.