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91.
de Lara-Castells MP Delgado-Barrio G Villarreal P Mitrushchenkov AO 《The Journal of chemical physics》2006,125(22):221101
An efficient full configuration interaction (FCI) treatment, based on the Jacobi-Davidson algorithm, is developed in order to study small doped (3)He(N) clusters. The state of each He atom in a given cluster is described by a set of wave-functions which by extention of the quantum-chemistry notation are caller here "nuclear orbitals". The FCI treatment is applied to the calculation of binding energies and helium natural orbitals of (3)He(N)...Br(2)(X) complexes. In agreement with our previous calculations using a Hartree-Fock approach [Phys. Rev. Lett. 93, 053401 (2004)], in which the He-He interaction is modified at small distances to account for short-range correlation effects, the lowest-energy states of each multiplet are found to be very close in energy. The natural orbital analysis, in turn, indicates the adequacy of the "nuclear orbital" approach in these systems. 相似文献
92.
Valdés A Prosmiti R Villarreal P Delgado-Barrio G 《The Journal of chemical physics》2006,125(1):014313
The structure, energetics, and dynamics of He2ICl complex in its ground state are studied by means of ab initio electronic structure and quantum-mechanical calculations. Interaction energies for selected He2ICl configurations are calculated at the coupled-cluster [CCSD(T)] level of theory using a large-core pseudopotential for the I atom and the aug-cc-pVTZ and aug-cc-pV5Z basis sets for the Cl and He atoms, respectively. The surface is characterized around its lower five minima and the minimum energy pathways through them. The global minimum of the potential corresponds to a "police-nightstick (1)" configuration, the second one to a linear, the next one to tetrahedral configuration, and the following two to "bifork" and "police-nightstick (2)" structures, with well depths of -99.12, -97.42, -88.32, -85.84, and -78.54 cm(-1), respectively. An analytical form based on the sum of the three-body parametrized HeICl interactions plus the He-He interaction is found to represent very well the tetra-atomic CSSD(T) results. The present potential expression is employed to perform variational five-dimensional quantum-mechanical calculations to study the vibrational bound states of the van der Waals He2ICl complex. Results for total angular momentum J = 0 provide the binding energy D0 and the corresponding vibrationally averaged structure for different isomers of the cluster. Comparison of these results with recent experimental observations further justifies the potential used in this work. 相似文献
93.
de Lara-Castells MP Hernández MI Delgado-Barrio G Villarreal P López-Puertas M 《The Journal of chemical physics》2006,124(16):164302
The CO(2)(010)-O((3)P) vibrational energy transfer (VET) efficiency is a key input to aeronomical models of the energy budget of the upper atmospheres of Earth, Venus, and Mars. This work addresses the physical mechanisms responsible for the high efficiency of the VET process at the thermal energies existing in the terrestrial upper atmosphere (150 K=T=550 K). We present a quantum-mechanical study of the process within a reduced-dimensionality approach. In this model, all the particles remain along a plane and the O((3)P) atom collides along the C(2v) symmetry axis of CO(2), which can present bending oscillations around the linear arrangement, while the stretching C-O coordinates are kept fixed at their equilibrium values. Two kinds of scattering calculations are performed on high-quality ab initio potential energy surfaces (PESs). In the first approach, the calculations are carried out separately for each one of the three PESs correlating to O((3)P). In the second approach, nonadiabatic effects induced by spin-orbit couplings (SOC) are also accounted for. The results presented here provide an explanation to some of the questions raised by the experiments and aeronomical observations. At thermal energies, nonadiabatic transitions induced by SOC play a key role in causing large VET efficiencies, the process being highly sensitive to the initial fine-structure level of oxygen. At higher energies, the two above-mentioned approaches tend to coincide towards an impulsive Landau-Teller mechanism of the vibrational to translational (V-T) energy transfer. 相似文献
94.
95.
Use of micellar liquid chromatography to analyze darunavir,ritonavir, emtricitabine,and tenofovir in plasma 下载免费PDF全文
Juan Peris‐Vicente Mónica Villarreal‐Traver Inmaculada Casas‐Breva Samuel Carda‐Broch Josep Esteve‐Romero 《Journal of separation science》2014,37(20):2825-2832
Danuravir, ritonavir, emtricitabine, and tenofovir are together prescribed against AIDS as a highly active antiretroviral therapy regimen. Micellar liquid chromatography has been applied to determine these four antiretroviral drugs in plasma. The sample preparation is shortened to the dilution of the sample in a micellar solution, filtration, and injection. Clean‐up steps are avoided, due to the solubilization of plasma matrix in micellar media. The drugs were analyzed in <20 min using a mobile phase of 0.06 M sodium dodecyl sulfate/2.5% 1‐pentanol (pH 7) running under isocratic mode through a C18 column at 1 mL/min at room temperature. Absorbance wavelength detection was set at 214 nm. The method was successfully validated following the ICH Harmonized Tripartite Guideline in terms of selectivity, limit of detection (0.080–0.110 μg/mL), limit of quantification (0.240–0.270 μg/mL), linearity between 0.25 and 25 μg/mL (r2 > 0.995), accuracy (89.3–103.2%), precision (<8.2%) and robustness (<7.5%). Real plasma sample from patients taking this therapy were analyzed. This is the first paper showing the simultaneous detection of this four drugs. Therefore, the methodology was proven useful for the routine analysis of these samples in a hospital laboratory for clinical purposes. 相似文献
96.
de Tudela RP Barragán P Prosmiti R Villarreal P Delgado-Barrio G 《The journal of physical chemistry. A》2011,115(12):2483-2488
Classical and path integral Monte Carlo (CMC, PIMC) "on the fly" calculations are carried out to investigate anharmonic quantum effects on the thermal equilibrium structure of the H5(+) cluster. The idea to follow in our computations is based on using a combination of the above-mentioned nuclear classical and quantum statistical methods, and first-principles density functional (DFT) electronic structure calculations. The interaction energies are computed within the DFT framework using the B3(H) hybrid functional, specially designed for hydrogen-only systems. The global minimum of the potential is predicted to be a nonplanar configuration of C(2v) symmetry, while the next three low-lying stationary points on the surface correspond to extremely low-energy barriers for the internal proton transfer and to the rotation of the H2 molecules, around the C2 axis of H5(+), connecting the symmetric C(2v) minima in the planar and nonplanar orientations. On the basis of full-dimensional converged PIMC calculations, results on the quantum vibrational zero-point energy (ZPE) and state of H5(+) are reported at a low temperature of 10 K, and the influence of the above-mentioned topological features of the surface on its probability distributions is clearly demonstrated. 相似文献
97.
Fundamental dynamic programming recursive equations are extended to the multicriteria framework. In particular, a more detailed procedure for a general recursive solution scheme for the multicriteria discrete mathematical programming problem is developed. Definitions of lower and upper bounds are offered for the multicriteria case and are incorporated into the recursive equations to aid problem solution by eliminating inefficient subpolicies. Computational results are reported for a set of 0–1 integer linear programming problems.This research was supported in part by CONACYT (Consejo Nacional de Ciencia y Technologia), Mexico City, Mexico. 相似文献
98.
Wilmer H. Perera Alexander M. Scherbakov Galina I. Buravchenko Ekaterina I. Mikhaevich Suzana Guimares Leito Paul Cos Andrey E. Shchekotikhin Lianet Monzote William N. Setzer 《Molecules (Basel, Switzerland)》2022,27(6)
In this study, the in vitro antimicrobial, antiparasitic, antiproliferative and cytotoxic activities of essential oil from Baccharis parvidentata Malag. (EO-Bp) and Lippia origanoides Kunth (EO-Lo) were explored. The relevant effects were observed against the parasitic protozoans Plasmodium falciparum, Trypanosoma cruzi, Trypanosoma brucei and Leishmania amazonensis (ranging 0.6 to 39.7 µg/mL) and malignant MCF-7, MCF-7/HT, 22Rv1, and A431 cell lines (ranging 6.1 to 31.5 µg/mL). In parallel, EO-Bp showed better selective indexes in comparison with EO-Lo against peritoneal macrophages from BALB/c mice and MRC-5 cell line. In conclusion, EO-Lo is known to show a wide range of health benefits that could be added as another potential use of this oil with the current study. In the case of EO-Bp, the wide spectrum of its activities against protozoal parasites and malignant cells, as well as its selectivity in comparison with non-malignant cells, could suggest an interesting candidate for further tests as a new therapeutic alternative. 相似文献
99.
Miguel Angel Cárdenas Norky Villarreal Isabel Gobernado‐Mitre Juan Carlos Merino José María Pastor 《Journal of Polymer Science.Polymer Physics》2007,45(17):2432-2440
Binary blends using metallocene ethylene‐1‐octene copolymer as matrix were prepared and subjected to electron beam (EB) irradiation (50, 100, and 200 kGy). Gel content and melt flow index values indicated that the blends were crosslinking. Fourier transform infrared‐ATR spectroscopy was used to study the crosslinking and oxidative degradation of the blends via tertiary carbon and carboxyl group formation, respectively. Thermal and mechanical properties were studied showing that the crystallinity of both matrix and dispersed phase decreased with irradiation dose, and that the thermoplastic elastomers with good mechanical properties may be obtained by EB irradiation. Chain branching and scission were also detected at all irradiation doses, although at the highest doses (200 kGy) a crosslinking reaction was the most predominantly observed effect. The successive self‐nucleation annealing technique was used to determine the EB irradiation effects on crystallization of some blends in which crosslinking and chain branching take place, modifying the chain's structure and therefore crystalline regions in the matrix and the dispersed phase. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 2432–2440, 2007 相似文献
100.
Processing effects of nanometric rare earth-doped tin oxides on the synthesis of methyl vinyl ketone 总被引:1,自引:0,他引:1
Adeilton Pereira Maciel Neftalí Lenin Villarreal Carre?o Poty Rodrigues de Lucena Edson Roberto Leite Elson Longo Humberto Vieira Fajardo Antoninho Valentini Luiz Fernando Dias Probst 《Reaction Kinetics and Catalysis Letters》2004,81(2):211-217
Nanoparticle catalysts based on SnO2 were processed by two different methods, víz.the polymeric precursor and high-energy mechanical milling. The sample morphology and catalytic performance in the aldol condensation
between methanol and acetone were modified by the processing and rare earth doping.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献