The 1H and 13C NMR chemical shifts of Strychnos alkaloids revisited at the DFT level

The density functional theory calculation of ¹H and ¹³C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated ¹H and ¹³C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases.     

Erratum to: Analysis of the Purcell Effect in the Waveguide Mode by S-Quantization

Optics and Spectroscopy - 10.1134/S0030400X17050095     

Synthesis and antimycobacterial activity of purine conjugates with (S)-lysine and (S)-ornithine

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Purcell Effect and Nonlinear Behavior of the Emission in a Periodic Structure Composed of InAs Monolayers Embedded in a GaAs Matrix

Enhancement of spontaneous emission in a resonant Bragg quantum well (QW) structure with 60 periods of triple InAs monolayers embedded in a GaAs matrix is studied experimentally and theoretically. From measurements of the time‐resolved photoluminescence, besides the QW exciton at 1.47 eV, a specific super‐radiant (SR) emission demonstrating nonlinear properties is found. The SR mode shows a near‐quadratic dependence of intensity on excitation power, while its energy position follows the Bragg condition. It is revealed that the SR mode shows a peculiar non‐monotonic dependence of intensity on direction, with a maximum observed at approximately 40°. The enhancement in the SR emission at a specific direction is correlated well with suggested theoretical consideration of the modal Purcell factor for periodic quantum well structures.     

Conservation of a regenerative stream in an acyclic net

Translated fromProblemy Ustoichivosti Stokhasticheskikh Modelei. Trudy Seminara, 1988, pp. 115–120.     

On mechanical characteristics of nanocrystals

The dependence of the elastic moduli of a nanocrystal on its size is investigated theoretically with reference to a two-dimensional single-crystal strip. It is shown that the uncertainty (of a fundamental nature) in the size of a nanocrystal causes the determination of many of its mechanical characteristics to be ambiguous. It is found that the Cauchy-Green relations are modified and the elastic-constant tensor ceases to be symmetric; the size and shape of a nanocrystal render its mechanical properties more anisotropic. For a single-crystal strip, the Poisson ratio decreases and the Young modulus increases with decreasing thickness of the strip; in the case of a very thin crystal film (two atomic layers thick), these elastic moduli can differ from their macroscopic values by a factor of two. The size effects which make the continuum elasticity theory inapplicable to nanocrystals are estimated. The size effects that occur when the molecular dynamics method is applied for modeling macroscopic objects are also discussed.