Experimental and Computational NMR Studies of Large Alkaloids Exemplified With Vindoline Trimer: Advantages and Limitations.

The complete H and C NMR assignments of a trimeric vindoline together with its individual components, dimeric vindolicine and monomeric vindoline, are performed based on a thorough analysis of the ROESY, COSY, HSQC, and HMBC spectra in combination with the state-of-the-art quantum-chemical calculations. A spatial structure of vindoline trimer is determined by means of computational conformational analysis in combination with the probability distribution map of its basic conformers. On the example of monoterpene indole alkaloid, the trimer vindoline, the present study reveals the power of modern computational NMR to perform identification and stereochemical studies of large natural compounds with some limitations, which may arise in the quantum chemical computing workflow.

Delayed-feedback oscillators replicate the dynamics of multiplex networks: Wavefront propagation and stochastic resonance.

The widespread development and use of neural networks have significantly enriched a wide range of computer algorithms and promise higher speed at lower cost. However, the imitation of neural networks by means of modern computing substrates is highly inefficient, whereas physical realization of large scale networks remains challenging. Fortunately, delayed-feedback oscillators, being much easier to realize experimentally, represent promising candidates for the empirical implementation of neural networks and next generation computing architectures.

Traveling waves in an ensemble of excitable oscillators: The interplay of memristive coupling and noise.

Using methods of numerical simulation, we demonstrate the constructive role of memristive coupling in the context of the traveling wave formation and robustness in an ensemble of excitable oscillators described by the FitzHugh-Nagumo neuron model. First, the revealed aspects of the memristive coupling action are shown in an example of the deterministic model where the memristive properties of the coupling elements provide for achieving traveling waves at lower coupling strength as compared to non-adaptive diffusive coupling. In the presence of noise, the positive role of memristive coupling is manifested as significant, increasing a noise intensity critical value corresponding to the noise-induced destruction of traveling waves as compared to classical diffusive interaction.

Quelling the Geometry Factor Effect in Quantum Chemical Calculations of C NMR Chemical Shifts with the Aid of the pecG- ( = 1, 2) Basis Sets.

A root factor for the accuracy of all quantum chemical calculations of nuclear magnetic resonance (NMR) chemical shifts is the quality of the molecular equilibrium geometry used. In turn, this quality depends largely on the basis set employed at the geometry optimization stage. This parameter represents the main subject of the present study, which is a continuation of our recent work, where new pecG- ( = 1, 2) basis sets for the geometry optimization were introduced.

Effective removal of global tilt from atomically-resolved topography images of vicinal surfaces with narrow terraces.

The main feature of vicinal surfaces of crystals characterized by the Miller indices (hhm) is rather small width (less than 10 nm) and substantially large length (more than 200 nm) of atomically-flat terraces. This makes difficult to apply standard methods of image processing and correct visualization of crystalline lattices at the terraces and multiatomic steps. Here we consider two procedures allowing us to minimize effects of both small-scale noise and global tilt of sample: (i) analysis of the difference of two Gaussian blurred images, and (ii) subtraction of the plane, whose parameters are determined by optimization of the histogram of the visible heights, from raw topography image.