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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
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Tanja Vidaković-Koch Tamara Miličić Luka A. Živković Hoon Seng Chan Ulrike Krewer Menka Petkovska 《Current Opinion in Electrochemistry》2021
The nonlinear frequency response analysis (NFRA) can be seen as an extension of electrochemical impedance spectroscopy. NFRA gives a full and detailed representation of the system response and can establish a connection between model parameters and the experimentally observed phenomena. In this article, different theoretical NFRA approaches and the most recent application examples are discussed. A simple electrochemical example is used to showcase the benefits and disadvantages of analyzing the system response by using different approaches. In addition, it was shown how to extract experimental harmonic values and analyze them. 相似文献
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Karolina Kula Agnieszka Kcka-Zych Agnieszka apczuk-Krygier Zbigniew Wzorek Anna K. Nowak Radomir Jasiski 《Molecules (Basel, Switzerland)》2021,26(5)
The present paper is a continuation of comprehensive study regarding to synthesis and properties of pyrazoles and their derivatives. In its framework an experimental and theoretical studies of thermal decomposition of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline were performed. It was found, that the decompositions of the mentioned pyrazoline system in the solution and at the melted state proceed via completely different molecular mechanisms. These mechanisms have been explained in the framework of the Molecular Electron Density Theory (MEDT) with the computational level of B3LYP/6-31G(d). A Bonding Evolution Theory (BET) examination of dehydrochlorination of the 3,3-diphenyl-4-(trichloromethyl)-5-nitropyrazoline permits elucidation of the molecular mechanism. It was found, that on the contrary for most known HCl extrusion processes in solution, this reaction is realised via single-step mechanism. 相似文献
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Boban Marinković 《Mathematical Methods of Operations Research》2006,63(3):513-524
We present local sensitivity analysis for discrete optimal control problems with varying endpoints in the case when the customary regularity of boundary conditions can be violated. We study the behavior of the optimal solutions subject to parametric perturbations of the problem. 相似文献
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N. S. Simonović 《Few-Body Systems》2006,38(2-4):139-145
In agreement with the Kohn theorem the relative motion (rel) of three electrons in a two-dimensional parabolic trap separates
from the centre-of-mass (CM) motion. By introducing new coordinates the Hamiltonian for relative motion in the approximation
of non-interacting electrons can be taken to the normal form. The eigenstates of the normalized Hamiltonian are products of
the Fock-Darwin states for normal modes. The energy levels for relative motion are obtained by diagonalizing the exact Hamiltonian
in the eigenbasis for the non-interacting case. In this basis the interaction matrix elements can be obtained in the analytical
form. Since the rank of the Hamiltonian matrix is significantly reduced, the calculations are faster and more accurate than
those for the full (CM + rel) motion. This advantage is especially important for the calculations of excited states and the
analysis of energy spectra. 相似文献
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