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Arturo Arnau Estanislao Silla Iaki Tun 《International journal of quantum chemistry》1993,46(2):231-238
By means of ab initio calculations, the rotational constants and dipole moments of HnC3N (n = 1, 3, 5, 7, and 9) species have been calculated at the HF / 6-31G * level of theory. Selected cases have been also calculated at the MP 2/6-31G * level and the influence of calculation level on rotational constant values is briefly discussed. Some of these species were discovered in the interstellar medium, while others have still not been detected there, although their existence is very probable. The results given here could help in their detection. © 1993 John Wiley & Sons, Inc. 相似文献
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Residual‐based stabilization of the finite element approximation to the acoustic perturbation equations for low Mach number aeroacoustics 下载免费PDF全文
Oriol Guasch Patricia Sánchez‐Martín Arnau Pont Joan Baiges Ramon Codina 《国际流体数值方法杂志》2016,82(12):839-857
The acoustic perturbation equations (APE) are suitable to predict aerodynamic noise in the presence of a non‐uniform mean flow. As for any hybrid computational aeroacoustics approach, a first computational fluid dynamics simulation is carried out from which the mean flow characteristics and acoustic sources are obtained. In a second step, the APE are solved to get the acoustic pressure and particle velocity fields. However, resorting to the finite element method (FEM) for that purpose is not straightforward. Whereas mixed finite elements satisfying an appropriate inf–sup compatibility condition can be built in the case of no mean flow, that is, for the standard wave equation in mixed form, these are difficult to implement and their good performance is yet to be checked for more complex wave operators. As a consequence, strong simplifying assumptions are usually considered when solving the APE with FEM. It is possible to avoid them by resorting to stabilized formulations. In this work, a residual‐based stabilized FEM is presented for the APE at low Mach numbers, which allows one to deal with the APE convective and reaction terms in its full extent. The key of the approach resides in the design of the matrix of stabilization parameters. The performance of the formulation and the contributions of the different terms in the equations are tested for an acoustic pulse propagating in sheared‐solenoidal mean flow, and for the aeolian tone generated by flow past a two‐dimensional cylinder. Copyright © 2016 John Wiley & Sons, Ltd. 相似文献
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Dr. Paula Morales Dr. Gemma Navarro Marc Gómez-Autet Laura Redondo Prof. Dr. Javier Fernández-Ruiz Dr. Laura Pérez-Benito Dr. Arnau Cordomí Prof. Dr. Leonardo Pardo Prof. Dr. Rafael Franco Dr. Nadine Jagerovic 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(68):15839-15842
Single chemical entities with potential to simultaneously interact with two binding sites are emerging strategies in medicinal chemistry. We have designed, synthesized and functionally characterized the first bitopic ligands for the CB2 receptor. These compounds selectively target CB2 versus CB1 receptors. Their binding mode was studied by molecular dynamic simulations and site-directed mutagenesis. 相似文献
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N. Arnau J. Corts M. Moreno-Maas R. Pleixats M. Villarroya 《Journal of heterocyclic chemistry》1997,34(1):233-239
Palladium(0)-catalyzed allylation of imidazoles, 6-methyluracil, 2-pyrimidinone, and Meldrum's acid with cyclopentadiene monoepoxide and cis-cyclopentene-3,5-diol mono and dicarbonate is described. 相似文献
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It is demonstrated that the first-order relativistic correction term to the Schrödinger hamiltonian for the hydrogen-like atom, cannot be used safely even for small values of atomic number, Z, in the variational calculation. A modified form of the operator R is proposed so that one may incorporate it into the variational treatment of molecular systems. 相似文献
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