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排序方式: 共有56条查询结果,搜索用时 31 毫秒
1.
The synthesis of extended dicationic bis-benzimidazoles starting from trans-1,2-bis(4-cyanophenyl)ethene and trans-1,2-bis(4-cyanophenyl)cyclopropane is reported. The target diamidines show significant in vitro activity against B. subtilis. 相似文献
2.
A direct, matrix-oriented procedure in the context of the self-consistent electron pairs (SCEP) method has been implemented for the evaluation of first derivatives of the energy of a variational configuration interaction wavefunction. This has been applied in calculating dipole and quadrupole moments of the correlated charge distributions of several small molecules. As already established, the analytical differentiation being carried out yields properties slightly different than those calculated by integration with the one-electron density. The matrix-oriented analytical differentiation is computationally competitive with construction of the one-electron density. 相似文献
3.
Surface passivation of luminescent colloidal quantum dots with poly(dimethylaminoethyl methacrylate) through a ligand exchange process 总被引:1,自引:0,他引:1
Wang XS Dykstra TE Salvador MR Manners I Scholes GD Winnik MA 《Journal of the American Chemical Society》2004,126(25):7784-7785
Polydimethylaminoethyl methacrylate (PDMAEMA) was used as a multidentate ligand to modify the surface of CdSe/ZnS core-shell colloidal quantum dots in toluene with trioctylphosphine oxide (TOPO) as the surface ligand. Adsorption of PDMAEMA was accompanied by release of TOPO. The process is free of agglomeration, and the modified nanocrystals become soluble in methanol. The photoluminescence properties are well-preserved in either toluene or methanol. 相似文献
4.
The steps in a nonconventional algorithm for self-consistent field calculations are outlined, and calculations on cumulenes are given to demonstrate the convergence properties of the method. The approach is essentially open ended and is likely to be cost effective on computer systems with minimal core. 相似文献
5.
A. J. Birch D. Van Os V. Dykstra und I. Herold 《Fresenius' Journal of Analytical Chemistry》1943,125(1-2):57-58
Ohne Zusammenfassung 相似文献
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在前文工作的基础上,结合MNDO/EHMO分子轨道方法和自然杂化轨道方法,具体计算了CC键和CP键的核自旋偶合常数.计算结果表明,1JCC和1JCP主要由成键原子的轨道杂化作用和键极性这两种结构因素所决定.为从简单价键理论角度解释和计算1JCC和1JCP值提供了简便直观的方法. 相似文献
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In an experimental investigation of the response of a chaotic system to a chaotic driving force, we have observed synchronization of chaos of the response system in the forms of generalized synchronization, phase synchronization, and lag synchronization to the driving signal. In this paper we compare the features of these forms of synchronized chaos and study their relations and physical origins. We found that different forms of chaotic synchronization could be interpreted as different stages of nonlinear interaction between the coupled chaotic systems. (c) 1998 American Institute of Physics. 相似文献
10.
Clifford E. Dykstra 《Journal of computational chemistry》1988,9(5):476-487
Electrical interactions between molecules are important effects in weak and long-range attractions. With quantum mechanical techniques now capable of yielding values of all multipole polarizabilities, hyperpolariabilities, and beyond, exhaustive treatment of electrical interaction is no longer out of the question. An efficient computational strategy is presented for the evaluation of electrical interaction energies to any desired level for small, medium, and large (ca. 100 molecules) clusters. With incorporation of repulsive, hard-wall potentials, global surfaces may be examined. Example calculations are presented. 相似文献