全文获取类型
收费全文 | 276篇 |
免费 | 3篇 |
专业分类
化学 | 119篇 |
力学 | 8篇 |
数学 | 40篇 |
物理学 | 112篇 |
出版年
2023年 | 2篇 |
2022年 | 2篇 |
2020年 | 2篇 |
2019年 | 3篇 |
2016年 | 4篇 |
2015年 | 2篇 |
2014年 | 8篇 |
2013年 | 16篇 |
2012年 | 8篇 |
2011年 | 27篇 |
2010年 | 11篇 |
2009年 | 8篇 |
2008年 | 16篇 |
2007年 | 19篇 |
2006年 | 13篇 |
2005年 | 15篇 |
2004年 | 5篇 |
2003年 | 11篇 |
2002年 | 5篇 |
2001年 | 9篇 |
2000年 | 9篇 |
1999年 | 6篇 |
1998年 | 5篇 |
1997年 | 5篇 |
1996年 | 4篇 |
1995年 | 3篇 |
1994年 | 7篇 |
1993年 | 3篇 |
1992年 | 3篇 |
1989年 | 3篇 |
1988年 | 1篇 |
1987年 | 4篇 |
1986年 | 1篇 |
1985年 | 3篇 |
1984年 | 3篇 |
1983年 | 1篇 |
1981年 | 2篇 |
1980年 | 1篇 |
1978年 | 1篇 |
1977年 | 4篇 |
1976年 | 3篇 |
1975年 | 4篇 |
1974年 | 4篇 |
1973年 | 3篇 |
1972年 | 1篇 |
1967年 | 1篇 |
1965年 | 1篇 |
1959年 | 1篇 |
1942年 | 2篇 |
1939年 | 1篇 |
排序方式: 共有279条查询结果,搜索用时 15 毫秒
1.
2.
3.
A nonadiabatic quantum dynamic model has been developed to study the process of electron emission from a low-work-function metal surface. The process is initiated by scattering a highly vibrationally excited NO molecule from a surface composed of a Cs layer covering a Ru crystal. The model addresses the increasing quantum yield of the electron emission as a function of the molecular vibrational excitation and incident kinetic energy. The reaction mechanism is identified as a long-range harpooning electron transfer to a molecular ion which is then accelerated toward the surface. Upon impact, the molecular ion emits its excess electron. 相似文献
4.
Yoon MS Ahn KH Cheung RW Sohn H Link JR Cunin F Sailor MJ 《Chemical communications (Cambridge, England)》2003,(6):680-681
Free-standing porous Si multilayer dielectric mirrors, prepared by electrochemical etching of crystalline Si, are treated with a ruthenium ring-opening metathesis polymerization (ROMP) catalyst followed by norbornene to produce flexible, stable composite materials in which poly(norbornene) is covalently attached to the porous Si matrix. 相似文献
5.
Dieter Seebach Thomas Weller Gerd Protschuk Albert K. Beck Marvin S. Hoekstra 《Helvetica chimica acta》1981,64(3):716-735
Preparation of 1,3-Diketones and of Nitro-diketones by (1:1)-Acylation of Lithium Enolates with Acyl Chlorides Slow addition of precooled solutions of lithium enolates in THF (Fig. 1) to solutions of equimolar amounts of acyl chlorides in the same solvent at temperatures between ? 80 and ? 100° furnishes 1, 3-diketones in acceptable to good yields (Tables 1?3). Even 3-nitropropionyl and 4-nitrobutyryl chloride can be employed for the (1:1)-acylation of enolates to give the synthetically useful 5- and 6-nitro-1, 3-diketones 13 and 25 , respectively. The scope and the limitations of this method of preparing 1, 3-diketones are given and are compared with alternative methods. 相似文献
6.
Optimal control theory is employed for the task of minimizing the excited-state population of a dye molecule in solution. The spectrum of the excitation pulse is contained completely in the absorption band of the molecule. Only phase control is studied which is equivalent to optimizing the transmission of the pulse through the medium. The molecular model explicitly includes two electronic states and a single vibrational mode. The other degrees of freedom are classified as bath modes. The surrogate Hamiltonian method is employed to incorporate these bath degrees of freedom. Their influence can be classified as electronic dephasing and vibrational relaxation. In accordance with experimental results, minimal excitation is associated with a negatively chirped pulses. Optimal pulses with more complex transient structure are found to be superior to linearly chirped pulses. The difference is enhanced when the fluence is increased. The improvement degrades when dissipative effects become more dominant. 相似文献
7.
Atomistic-scale simulations of the initial chemical events in the thermal initiation of triacetonetriperoxide 总被引:1,自引:0,他引:1
van Duin AC Zeiri Y Dubnikova F Kosloff R Goddard WA 《Journal of the American Chemical Society》2005,127(31):11053-11062
To study the initial chemical events related to the detonation of triacetonetriperoxide (TATP), we have performed a series of molecular dynamics (MD) simulations. In these simulations we used the ReaxFF reactive force field, which we have extended to reproduce the quantum mechanics (QM)-derived relative energies of the reactants, products, intermediates, and transition states related to the TATP unimolecular decomposition. We find excellent agreement between the QM-predicted reaction products and those observed from 100 independent ReaxFF unimolecular MD cookoff simulations. Furthermore, the primary reaction products and average initiation temperature observed in these 100 independent unimolecular cookoff simulations match closely with those observed from a TATP condensed-phase cookoff simulation, indicating that unimolecular decomposition dominates the thermal initiation of the TATP condensed phase. Our simulations demonstrate that thermal initiation of condensed-phase TATP is entropy-driven (rather than enthalpy-driven), since the initial reaction (which mainly leads to the formation of acetone, O(2), and several unstable C(3)H(6)O(2) isomers) is almost energy-neutral. The O(2) generated in the initiation steps is subsequently utilized in exothermic secondary reactions, leading finally to formation of water and a wide range of small hydrocarbons, acids, aldehydes, ketones, ethers, and alcohols. 相似文献
8.
Sylvain Maclot Michael Capron Rémi Maisonny Arkadiusz Ławicki Dr. Alain Méry Dr. Jimmy Rangama Prof. Dr. Jean‐Yves Chesnel Sadia Bari Prof. Dr. Ronnie Hoekstra Dr. Thomas Schlathölter Prof. Dr. Bruno Manil Prof. Dr. Lamri Adoui Dr. Patrick Rousseau Prof. Dr. Bernd A. Huber 《Chemphyschem》2011,12(5):881-881
9.
Marcus Malo Ronnie Persson Peder Svensson Kristina Luthman Lars Brive 《Journal of computer-aided molecular design》2013,27(3):277-291
Prediction of 3D structures of membrane proteins, and of G-protein coupled receptors (GPCRs) in particular, is motivated by their importance in biological systems and the difficulties associated with experimental structure determination. In the present study, a novel method for the prediction of 3D structures of the membrane-embedded region of helical membrane proteins is presented. A large pool of candidate models are produced by repacking of the helices of a homology model using Monte Carlo sampling in torsion space, followed by ranking based on their geometric and ligand-binding properties. The trajectory is directed by weak initial restraints to orient helices towards the original model to improve computation efficiency, and by a ligand to guide the receptor towards a chosen conformational state. The method was validated by construction of the β1 adrenergic receptor model in complex with (S)-cyanopindolol using bovine rhodopsin as template. In addition, models of the dopamine D2 receptor were produced with the selective and rigid agonist (R)-N-propylapomorphine ((R)-NPA) present. A second quality assessment was implemented by evaluating the results from docking of a library of 29 ligands with known activity, which further discriminated between receptor models. Agonist binding and recognition by the dopamine D2 receptor is interpreted using the 3D structure model resulting from the approach. This method has a potential for modeling of all types of helical transmembrane proteins for which a structural template with sequence homology sufficient for homology modeling is not available or is in an incorrect conformational state, but for which sufficient empirical information is accessible. 相似文献
10.
We report experimental observations of the negative-group-velocity (v(g)) phenomenon in an integrated-optical two-port ring-resonator circuit. We demonstrate that when the v(g) is negative, the (main) peak of output pulse appears earlier than the peak of a reference pulse, while for a positive v(g), the situation is the other way around. We observed that a pulse splitting phenomenon occurs in the neighborhood of the critical-coupling point. This pulse splitting limits the maximum achievable delay and advancement of a single device as well as facilitating a smooth transition from highly advanced to highly delayed pulse, and vice versa, across the critical-coupling point. 相似文献