Search results for "CONST"
showing 10 items of 7706 documents
Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polari…
2009
Efficient B3LYP and BHandH density functionals were used to estimate methanol's nuclear magnetic isotropic shieldings and spin–spin coupling constants in the basis set limit. Polarization-consistent pcS-n and pcJ-n (n = 0, 1, 2, 3 and 4), and segmented contracted XZP, where X = D, T, Q and 5, basis sets were used and the results fitted with simple mathematical formulas. The performance of the methods was assessed from comparison with experiment and higher level calculations. 1J(CH) and 3J(HH) values were determined from very diluted solutions in deuterochloroform and compared with theoretical predictions. The agreement between complete basis set (CBS) density functional theory (DFT) predict…
A new tetranuclear defective dicubane azide-bridged cobalt(II) complex
2013
Abstract The new tetranuclear cobalt(II) complex with formula [Co4(N3)8(4,5-diazafluoren-9-one)4] (1) is reported. Complex 1 is a cobalt(II) defective dicubane azide-bridged compound showing only azido bridging ligands in the μ1,1– and μ1,1,1– coordination modes. The magnetic properties of 1 are reported. Magnetic susceptibility measurements indicate ferromagnetic coupling. The magnetic data have been fitted to 2 K by considering two different superexchange coupling constants. The out-of-phase signal χM″ displays frequency-dependence below approximately 9 K.
A DFT study of the vicinal 3J(119Sn,13C) and 3J(119Sn,1H) coupling constants in trimethyl- and chlorodimethyl-stannyl propanoates.
2013
Abstract We have tested the performance of DFT protocols, both at the Scalar relativistic ZORA and non-relativistic level of theory, for the calculation of the 3 J( 119 Sn, 13 C) and 3 J( 119 Sn, 1 H) vicinal couplings for a series of flexible organotin(IV) derivatives with formula XMe2SnCHRCHR′COOMe (X = Me, Cl; R, R′ = Me, Ph). A satisfactory agreement between experimental and calculated vicinal couplings has been obtained by taking into account the conformational behaviour of the compounds investigated. The protocols used, mainly the relativistic one, were found to give a correct picture of the populations and a sufficiently high overall performance in calculating the vicinal couplings, …
A quantitative test of the mode-coupling theory of the ideal glass transition for a binary Lennard-Jones system
1996
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector dependent mode-coupling equations in the long time limit. Using the so determined solutions, we compare the predictions of mode-coupling theory (MCT) with the results of a previously done molecular dynamics computer simulation [Phys. Rev. E 51, 4626 (1995), ibid. 52, 4134 (1995)]. From this comparison we conclude that MCT gives a fair estimate of the critical coupling constant, a good estimate of the exponent parameter, predicts the wave-vector dependence …
Photo- and Electroproduction of Eta Mesons on Nucleons and Nuclei
1995
Eta photo- and electroproduction off the nucleon is investigated in an approach that contains Born terms, vector meson and nucleon resonance contributions. In a comparison with the new Mainz data we find a large sensitivity on the elementary ηN N coupling. Our analysis results in a pseudoscalar ηN N coupling with a coupling constant of g ηN N 2 /4π=0.4. Furthermore, we also study coincidence cross sections for eta electroproduction and present calculations for structure functions and kinematical conditions that are most sensitive to the S 11(1535) and the D 13(1520) resonances. Finally, we show results on the inclusive eta photoproduction off complex nuclei with a very good agreement with r…
Refined equivalent single layer formulations and finite elements for smart laminates free vibrations
2014
A family of 2D refined equivalent single layer models for multilayered and functionally graded smart magneto-electro-elastic plates is presented. They are based on variable kinematics and quasi-static behavior for the electromagnetic fields. First, the electromagnetic state of the plate is determined by solving the strong form of the electromagnetic governing equations coupled with the corresponding interface continuity conditions and external boundary conditions. The electromagnetic state is then condensed into the plate kinematics, whose governing equations can be written using the generalized principle of virtual displacements. The procedure identifies an effective elastic plate kinemati…
Prediction of the out-of-plane response of infilled frames under seismic loads by a new fiber-section macro-model
2016
This chapter suggests that an extension of the capability of the traditional inplane macro-models to capture the simultaneous in-plane and Out-Of-Plane (OOP) response of infills. A new simplified macro-model for the assessment of both in plane and out-of-plane responses of infilled frames was developed and validated. The possibility to simulate the arching action is achieved by using distributed plasticity fiber-section elements, able to directly account for the coupling between axial load and bending moment. The arching action is explicitly introduced by the use of fiber-section beam-column elements, which can model the coupling between axial-load and bending moment. The model presented is…
Unexpected high robustness of electrochemical cross-coupling for a broad range of current density
2017
Solvent effect enables electrosynthesis of organic compounds with strong variation of electric current at constant efficacy.
Force probe simulations using a hybrid scheme with virtual sites.
2017
Hybrid simulations, in which a part of the system is treated with atomistic resolution and the remainder is represented on a coarse-grained level, allow for fast sampling while using the accuracy of atomistic force fields. We apply a hybrid scheme to study the mechanical unfolding and refolding of a molecular complex using force probe molecular dynamics (FPMD) simulations. The degrees of freedom of the solvent molecules are treated in a coarse-grained manner while atomistic resolution is retained for the solute. The coupling between the solvent and the solute is provided using virtual sites. We test two different common coarse-graining procedures, the iterative Boltzmann inversion method an…
L'élaboration des décisions des cours constitutionnelles et européennes
2017
La montée en puissance des cours constitutionnelles et européennes dans le processus de fabrication des normes, par leur activité d’interprétation - et de création – des normes suprêmes et leur pouvoir de contrôle, rend plus que jamais nécessaire la compréhension de leurs décisions. Le terme de décision désignant à la fois une action et son résultat, un processus et son aboutissement, la pleine compréhension - et acceptation - des décisions de justice ne peut se faire sans une connaissance précise de leur mode d’élaboration. Cette étude vise précisément à décrire et à comparer les modes d'élaboration des décisions des juridictions constitutionnelles et européennes, compétentes pour assurer …