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61.
We derive exact properties of the inhomogeneous electron gas in the asymptotic classically forbidden region at a metal–vacuum interface within the framework of local effective potential energy theory. We derive a new expression for the asymptotic structure of the Kohn–Sham density functional theory (KS‐DFT) exchange‐correlation potential energy vxc(r) in terms of the irreducible electron self‐energy. We also derive the exact asymptotic structure of the orbitals, density, the Dirac density matrix, the kinetic energy density, and KS exchange energy density. We further obtain the exact expression for the Fermi hole and demonstrate its structure in this asymptotic limit. The exchange‐correlation potential energy is derived to be vxc(z → ∞) = ?αKS,xc/z, and its exchange and correlation components to be vx(z → ∞) = ?αKS,x/z and vc(z → ∞) = ?αKS,c/z, respectively. The analytical expressions for the coefficients αKS,xc and αKS,x show them to be dependent on the bulk‐metal Wigner–Seitz radius and the barrier height at the surface. The coefficient αKS,c = 1/4 is determined in the plasmon‐pole approximation and is independent of these metal parameters. Thus, the asymptotic structure of vxc(z) in the vacuum region is image‐potential‐like but not the commonly accepted one of ?1/4z. Furthermore, this structure depends on the properties of the metal. Additionally, an analysis of these results via quantal density functional theory (Q‐DFT) shows that both the Pauli Wx(z → ∞) and lowest‐order correlation‐kinetic W(z → ∞) components of the exchange potential energy vx(z → ∞), and the Coulomb Wc(z → ∞) and higher‐order correlation‐kinetic components of the correlation potential energy vc(z → ∞), all contribute terms of O(1/z) to the structure. Hence correlations attributable to the Pauli exclusion principle, Coulomb repulsion, and correlation‐kinetic effects all contribute to the asymptotic structure of the effective potential energy at a metal surface. The relevance of the results derived to the theory of image states and to KS‐DFT is also discussed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
62.
A three-dimensional pharmacophore model was developed from a series of inhibitors of Aurora A kinase to discover new potent anti-cancer agents using the HypoGen module in the Catalyst software. The pharmacophore model was developed based on the structure of 20 currently available inhibitors, which were carefully selected from the literature. The best hypothesis (Hypo 1) was defined by four features: one hydrogen-bond donor and three hy- drophobic points, with the best correlation coefficient of 0.909, the lowest rms deviation of 1.563, and the highest cost difference of 99.075. The Hypo 1 was then validated by a test set consisting of 24 compounds and by a cross-validation of 95% confidence level through randomizing the data using the CatScramble program, which suggested that a predictive pharmacophore model had been successfully obtained. 相似文献
63.
研究了波长、温度及表面处理对n-InP光脉冲暂态行为的影响。结果表明,波长对时间常数无影响;随着温度升高,峰值下降,衰减变快。讨论了表面处理的影响,并对实验结果作了必要的解释。 相似文献
64.
The hydrothermal reaction of YbCl(3) small middle dot6H(2)O with 1,2,4,5-benzenetetracarboxylic dianhydride resulted in [[Yb((b)btec)(1/4)((d)btec)(3/6)(H(2)O)(2)](4).6H(2)O](n)() (1) (H(4)btec = 1,2,4,5-benzenetetracarboxylic acid), and the solvothermal reaction of Er(NO(3))(3) small middle dot6H(2)O or TbCl(3).6H(2)O with 1,2,4,5-benzenetetracarboxylic dianhydride in H(2)O/acetic acid gave rise to [[Er(2)((c)btec)(2/4)((e)btec)(2/4)((f)btec)(2/4)(H(2)O)(4)].4H(2)O](n)() (2) and [[Tb(H(2)btec)(2/4)((f)btec)(3/6)(H(2)O)].2H(2)O](n)() (3), respectively. Complex 1 crystallizes in monoclinic space group C2/m with a = 20.8119(5) A, b = 17.6174(1) A, c = 5.7252(2) A, beta = 92.324(1) degrees, and Z = 1. 1 possesses a three-dimensional framework consisting of eight-coordinate ytterbium centers and two kinds of channels along the c axis. Complex 2 crystallizes in triclinic space group P with a = 9.6739(5) A, b = 11.0039(5) A, c = 11.5523 A, alpha = 104.8330(10) degrees, beta = 91.0000(10) degrees, gamma = 114.2570(10) degrees, and Z = 2. 2 has a three-dimensional framework comprising both eight- and nine-coordinate erbium centers and channels along the a axis. Complex 3 crystallizes in monoclinic space group P2(1)/n with a = 10.7246(12) A, b = 7.1693(9) A, c = 17.158(2) A, beta = 97.109(2) degrees, and Z = 4. 3 shows a three-dimensional framework containing nine-coordinate terbium centers and channels along the b axis. Uncoordinated water molecules occupy the channels in the three complexes. TGA and XRPD were determined for the three complexes, and the results illustrate that the framework of 1 is retained upon removal of uncoordinated and coordinated water molecules. 相似文献
65.
An easily prepared and highly efficient monodentate phosphoramidite ligand derived from BINOL, (S)-2,2'-O,O-(1,1'-binaphthyl)-dioxo-N,N-diethylphospholidine, was examined in the hydrogenation of both enamides and alpha-dehydroamino acid derivatives. The catalyst provided remarkably high enantioselectivities (up to 99.6% ee for enamides and >99.9% ee for alpha-dehydroamino acid derivatives). 相似文献
66.
We use a multilevel path integral Monte-Carlo (PIMC) method to simulate the arrangement of He atoms around a single Al atom doped in a He cluster. High-level ab initio Al-He pair potentials and a Balling and Wright pairwise Hamiltonian model are used to describe the full potential and the electronic asymmetry arising from the open-shell character of the Al atom in its ground and excited electronic states. Our calculations show that the doping of the Al 3p electron strongly influences the He packing. The results of the PIMC simulation are used to predict the electronic excitation spectrum of an Al atom embedded in He clusters. With inclusion of tail corrections for the ground and excited states potentials, the calculated 3d<--3p spectrum agrees reasonably well with the experimental spectrum. The blueshift of the calculated spectrum associated with the 4s<--3p transition of solvated Al is about 25 nm (2000 cm-1) larger than seen in experiments on Al embedded in bulk liquid He. We predict that the spectrum associated with the 4p<--3p transition will be blueshifted by approximately 7000 cm-1 (nearly 1 eV). 相似文献
67.
Yongcheng Liu Xin Chen Jianghong Qian Haiying Liu Zhengzhong Shao Jiaqi Deng Tongyin Yu 《Applied biochemistry and biotechnology》1997,62(2-3):105-117
The structure and properties of the blend of regenerated silk fibroin (RSF) and poly(vinyl alcohol) (PVA) were investigated.
The two polymers in the blend are in the state of phase segregation. Infrared (IR) spectra indicate that the RSF in the blend
maintains its intrinsic properties, thus, ethanol treatment can transfer silk I structure of RSF to silk II structure. The
water absorption property and mechanical property of the blend are improved in comparison with those of RSF. The blend maintains
the major merit of RSF, that is, it can immobilize glucose oxidase on the basis of the conformational transition from silk
I structure to silk II structure. The properties of the immobilized enzyme are examined. Moreover, the second generation of
glucose sensor based on the immobilized enzyme is fabricated and it has a variety of advantages including easy maintenance
of enzyme, simplicity of construction, fast response time and high stability. 相似文献
68.
Staphylionosides A-K: megastigmane glucosides from the leaves of Staphylea bumalda DC 总被引:1,自引:0,他引:1
Chemical investigation of leaves of Staphylea bumalda DC., collected in the suburbs of Hiroshima City, afforded 11 new megastigmane glucosides, named staphylionosides A-K (3-13), along with two known megastigmane glucosides (1, 2). The relative structures were elucidated from spectroscopic evidence, and the absolute structures of the aglycones were determined by means of the combination of beta-D-glucosylation-induced shift-trends and the modified Mosher's method. 相似文献
69.
Two kinds of thio-heterocyclic fused naphthalene carboxamides, 3a-b, 4a-b, were designed, synthesized and quantitatively evaluated as efficient antitumor and DNA photocleaving agents. Compound 3a or 3b, having the thiophene ring, intercalated into DNA more strongly than compound 4a or 4b, having the thioxanthene ring. Compound 4a or 4b, photocleaved DNA more efficiently than 3a or 3b via superoxide anion. Compound 4a was the strongest inhibitor for P388 (murine leukemia cell), while 3a was the most cytotoxic one against A549 (human lung cancer cell). Each new compound showed stronger DNA photocleaving activity than corresponding naphthalimide. 相似文献
70.