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1.
Renny Mathew Karolina A. Uchman Lydia Gkoura Chris J. Pickard Maria Baias 《Magnetic resonance in chemistry : MRC》2020,58(11):1018-1025
A combined experimental and computational approach was used to distinguish between different polymorphs of the pharmaceutical drug aspirin. This method involves the use of ab initio random structure searching (AIRSS), a density functional theory (DFT)-based crystal structure prediction method for the high-accuracy prediction of polymorphic structures, with DFT calculations of nuclear magnetic resonance (NMR) parameters and solid-state NMR experiments at natural abundance. AIRSS was used to predict the crystal structures of form-I and form-II of aspirin. The root-mean-square deviation between experimental and calculated 1H chemical shifts was used to identify form-I as the polymorph present in the experimental sample, the selection being successful despite the large similarities between the molecular environments in the crystals of the two polymorphs. 相似文献
2.
Mourad Kainane Mezadek Mohamed Kainane Mezadek Michael Reissig 《Mathematical Methods in the Applied Sciences》2020,43(6):3117-3147
In this paper, we study the global (in time) existence of small data solutions to the Cauchy problem for the semilinear wave equation with friction, viscoelastic damping, and a power nonlinearity. We are interested in the connection between regularity assumptions for the data and the admissible range of exponents p in the power nonlinearity. 相似文献
3.
We obtain upper bounds for the tail distribution of the first nonnegative sum of a random walk and for the moments of the overshoot over an arbitrary nonnegative level if the expectation of jumps is positive and close to zero. In addition, we find an estimate for the expectation of the first ladder epoch. 相似文献
4.
We provide a rigorous derivation of an asymptotic formula for perturbations in the eigenvalues caused by the presence of a finite number of inhomogeneities of small diameter with conductivity different from the background conductivity. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
5.
The ultraviolet band systemsA
1Π-X
1Σ+ of P14N and P15N were excited in an electrodeless tube containing traces of phosphorus specpure nitrogen and neon using a microwave discharge
(2450 MHz). Bands of the isotopic species, P15N, were obtained using15N2 enriched to 95.5%. Rotational analyses of eleven bands of P14N and sixteen bands of P15N were carried out. Three perturbing statese
3Σ−,d
3Δ andb
3Π, arising from the lower valence configurations were identified from the observed perturbations in thev′=0–4 levels of theA
1Π state. Deperturbation studies led to the determination of molecular constants of the perturbing states. Vibrational assignments
of the perturbing states were made from isotope shift studies. 相似文献
6.
7.
A. B. Vasil’eva A. A. Plotnikov 《Computational Mathematics and Mathematical Physics》2006,46(5):762-767
A singularly perturbed parabolic equation with a nonlinear right-hand side of a special form is examined. A numerical analytical study of such equations is performed. 相似文献
8.
P. De Maesschalck 《Journal of Differential Equations》2007,238(2):338-365
By applying geometric techniques to real analytic singularly perturbed vector fields on the plane, we develop a way to give a bound on the Gevrey type of the Taylor development of canard manifolds at degenerate planar turning points. By blowing up the phase space at the turning point, we find asymptotic estimates even when such expansions w.r.t. traditional phase space variables do not exist. The asymptotic estimates are then used to give a sufficient and necessary condition on the existence of (local) canard solutions. 相似文献
9.
We introduce a random perturbed version of the classical fidelity and we show that it converges with the same rate of decay
of correlations, but not uniformly in the noise. This makes the classical fidelity unstable in the zero-noise limit. 相似文献
10.
Junxiang Xu 《Proceedings of the American Mathematical Society》2007,135(3):805-814
In this paper we consider a class of non-conservative dynamical system with small perturbation. By the KAM method we prove existence of Floquet invariant tori under the weakest non-resonant conditions.