STABILITY NUMBER IN SUBCLASSES OF P5-FREE GRAPHS

Two new hereditary classes of P5-free graphs where the stability number can be found in polynomial time are proposed. They generalize several known results.     

Quantitative analysis of docetaxel in human plasma using liquid chromatography coupled with tandem mass spectrometry

An assay for the quantitative determination of docetaxel in human plasma is described. Docetaxel was extracted from the matrix using liquid-liquid extraction with ter-butylmethylether, followed by high-performance liquid chromatographic analysis using an alkaline eluent. Paclitaxel was used as internal standard. Positive ionization electrospray tandem mass spectrometry was performed for selective and sensitive detection. The method was validated according to the FDA guidelines on bioanalytical method validation. The validated range for docetaxel was from 0.25--1000 ng/mL using 200 microL plasma aliquots. The method requires only a limited volume (200 microL) of human plasma and the method can be applied in studies requiring a low lower limit of quantitation of 0.25 ng/mL. The assay was applied successfully in several clinical and pharmacological studies with docetaxel.     

Gargano,Lewinter and Malerba问题的解

§1　IntroductionLet G be a graph with vertex-set V(G) ={ v1 ,v2 ,...,vn} .A labeling of G is a bijectionL:V(G)→{ 1,2 ,...,n} ,where L (vi) is the label of a vertex vi.A labeled graph is anordered pair (G,L) consisting of a graph G and its labeling L.Definition1.An increasing nonconsecutive path in a labeled graph(G,L) is a path(u1 ,u2 ,...,uk) in G such thatL(ui) + 1相似文献   

翼型模型振动的实验研究与气动特性分析

通过在NF-3低速风洞专门研制的翼型模型及相应的俯仰和沉浮振动机构,选用NACA0012翼型进行大迎角下不同频率的振动实验,研究了模型振动平均状态下对其气动力特性的影响情况,并在N-S方程基础上对振动流场进行了初步分析。实验与计算研究的结果表明:在临近定常失速迎角的大迎角条件下,翼型的振动可以引起旋涡分离,导致翼型升力减小和失速迎角的提前;就所讨论的两种振动模式而言,俯仰振动的影响大于沉浮振动。所以,为了提高飞机模型,尤其是大展弦比飞机模型的风洞实验精准度,在模型设计和加工时要特别注意加强机翼弦向的扭转刚度。     

A DFT conformational analysis and VCD study on methyl tetrahydrofuran-2-carboxylate

DFT calculations were performed on (S)-methyl tetrahydrofuran-2-carboxylate to facilitate the interpretation of IR and VCD spectra. The potential energy surface could not be described unambiguously using the 6-31G* basis set in combination with different density functionals including B1LYP, B3LYP, B3P86, B3PW91, B98, BHandH, BHandHLYP, MPW1PW91 and PBE1PBE. In contrast, a uniform conformational picture could be found using the cc-pVTZ basis set. Using this large basis set and the collection of nine functionals from above, the dipole and rotational strengths were calculated, and compared to experimental values which were extracted from the experimental IR and VCD spectra for (+)-(S)-methyl tetrahydrofuran-2-carboxylate. A detailed analysis on the agreement between experiment and simulated spectra was performed by assigning the experimental bands based on the harmonic fundamentals obtained for all functionals except BHandH, which performs badly over the whole line. Assessing the dipole strengths, all tested functionals perform equally well. For the rotational strengths, differences can be observed: B3LYP, B1LYP and B98 give the highest correlation with experiment, while PBE1PBE gives the lowest correlation. Comparable conclusions are obtained using a neighborhood similarity measure.     

Intermolecular association of tetrahydrofuran-2-carboxylic acid in solution: a vibrational circular dichroism study

Carboxylic acids are known for their strong intermolecular associations. With chiral carboxylic acids, this behavior can be studied using vibrational circular dichroism (VCD). Tetrahydrofuran-2-carboxylic acid 1, a chiral building block for beta-lactam antibiotics, is studied by emphasizing the effect of the dimerization. Experimental results indicate that for solutions of 1 in CDCl3 and CS2, a complex equilibrium exists between the monomers and dimers. B3LYP/aug-cc-pVTZ calculations are performed on both monomer and dimer structures. To simulate IR and VCD spectra, populations for monomer and dimers were approximated using a semiquantitative model. A good agreement between experimental and simulated spectra is obtained by taking into account both the monomeric and the dimeric structures, weighted using the experimentally determined populations.     

Guiding, focusing, and cooling of atoms in a strong dipole potential

01 ^* (doughnut) modes for atomic beam manipulation. A slow atomic beam is guided over up to 0.3 m and focused down to 6.5 μm radius. The doughnut mode is used as a strong mesoscopic dipole potential with vibrational level spacings up to the photon recoil energy. Polarization gradient cooling in this system generates a bimodal momentum distribution with a narrow component momentum width of 4 ?k. Received: 26 June 1998     

Quantum similarity superposition algorithm (QSSA): a consistent scheme for molecular alignment and molecular similarity based on quantum chemistry

The use of the molecular quantum similarity overlap measure for molecular alignment is investigated. A new algorithm is presented, the quantum similarity superposition algorithm (QSSA), expressing the relative positions of two molecules in terms of mutual translation in three Cartesian directions and three Euler angles. The quantum similarity overlap is then used to optimize the mutual positions of the molecules. A comparison is made with TGSA, a topogeometrical approach, and the influence of differences on molecular clustering is discussed.     

Determination of the absolute configuration of three as-hydrindacene compounds by vibrational circular dichroism

[Structure: see text]. The absolute configurations of three compounds with a rigid 1,8-disubstituted as-hydrindacene skeleton have been determined using vibrational circular dichroism spectroscopy and quantum chemical calculations. Experimental spectra were compared to B3LYP/6-31G and B3LYP/cc-pVTZ level predicted spectra. Based on the agreement between the predicted and experimental spectra, the stereochemistry could be assigned with high confidence. The results were found to be in agreement with ECD determinations and/or predictions based on the applied asymmetric methods in the synthetic route.