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In February 2016, an open methodological seminar for undergraduate and graduate students was organized in the Territorial Systems Department at the Institute of Economics and Industrial Engineering SB RAS. The seminar is meant to assist young researchers in thesis writing, expand their knowledge and skills in various fields of economics, teach them techniques of how to use scientific literature, information resources, etc. A critical objective of the seminar is to demonstrate that any economic study and model is based on a certain theory; to explain that, depending on a problem, a researcher should select a theory the most adequate to the task, i.e. based on basic hypotheses and conditions that correlate with the subject and object of their research. Each theory is just a more or less crude approximation to reality and can only be useful when solving specific problems. One of the first reports delivered at the seminar was devoted to methods of spatial development analysis and forecasting. This article contains its main provisions.

Six conformers of O-isopropylmethylfluorophosphonate (IMFP) are revealed. Their geometric parameters, dipole moments, and polarizabilities are calculated. The applicability of methods chosen for the calculation of the structure and mentioned properties of IMFP conformers (phosphoryl compounds not noted for conformational diversity) is evaluated. The features of the IMFP structure and stereochemistry are considered.

In the work the structural and thermodynamic characteristics of zirconium tetrahydroborate Zr(BH₄)₄ are considered. The initial compound organized in a cubic lattice was heated from absolute zero to temperatures exceeding the experimental boiling temperature. Temperature dependences of the parameters of the internal structure, energy, and density of molecules in bulk are obtained. It is found that on heating the compound to 300 K its structure is maintained and on further cooling it returns to the initial state. On heating above 400 K the irreversible destruction of the crystal lattice is observed. On further cooling the compound in the solid phase becomes amorphous. It is shown that in the new state the average binding energy is lower than that in the initial one and the cubic lattice has the highest binding energy among the considered Zr(BH₄)₄ structures.

Within the density functional theory with regard to the dispersion interaction the crystal structure parameters of organic C₁₀H₈N₆O₄ azide are determined.The pressure effect in the range 0-20 GPa on its structural and electronic properties is studied. Parameters of the equation of state in the Vinet and Birch-Murnaghan model are determined. Within the quasi-particle method ( G ₀ W ₀) the energy band structure is calculated. It is shown that the hydrostatic pressure of 20 GPa results in the approach of planes of C₁₀H₈N₆O₄ molecules and their shift relative to each other. This is accompanied by a broadening of the upper valence bands and a decrese in the band gap from 5.07eV to 3.97 eV.

Ab initio calculations are employed to investigate nitrogen inversion as a configuration change that can supply an infinitely useful switchable control mechanism for some complex systems. In this paper, the design of a new pedal-like nano-scale robot is discussed based on nitrogen inversion. This work introduces the design of a nano pedal in which different structures of the arms created two diverse kinds of pedals: a) nano pedal without intersectional motion and b) nano pedal with intersectional motion. In ( a ), due to stereo repellent in the two pedal arms, they were unable to pass each other and could only move back and forth in one direction. However, in ( b ), due to an increase in the axis connecting the two arms, the issue of stereo repellent of nitrogen was looked over and the arms could pass each other and moved in a larger domain.

The current aim of the ab initio crystal structure prediction is to find the possible conformers of the flexible N-(3-chloro-4-fluorophenyl)thiourea (CFT) molecule using gas phase optimisation with an MP2/6-31G( d , p ) basis set, and the lattice energy minimization in the presence of a repulsion-dispersion electrostatic potential. If the molecule deviates from the gas phase conformation, suitable intermolecular interactions are added, and the molecule favours stable packing. The crystal structure is said to be feasible if the intermolecular lattice energy compensates the intermolecular energy penalty associated with the suboptimal gas phase conformers. The idea of the current research is to find the least energy hydrogen bonded crystal structure from a set of rigid conformers in a conformation region, with a significant similarity of packing, which may lead to the prediction of polymorphs associated with the considered CFT molecule.

The prilocaine is a significant amino amide local anaesthetic. This drug can exist as three possible tautomers. Herein, by using density functional theory (DFT), and handling the solvent effects with the PCM model, the structure, energetic behavior, kinetics and mechanism of tautomerization, as well as the natural bond orbital analysis (NBO) of the prilocaine are reported. P1 is the most stable tautomer of the prilocaine, which can be tautomerized to two other tautomers via the intramolecular-proton transfer. Good agreement between the calculated NMR chemical shifts and IR vibrational frequencies with the experimental values approves the suitability of the optimized geometry for the prilocaine. A large HOMO-LUMO energy gap implies a high stability of the prilocaine.

The crystal structure of dichlorobis(dimethylsulfoxide-O)copper(II), [CuCl₂(DMSO)₂] (I), previously determined by Willett and Chang, is reinvestigated. It crystallizes in the orthorhombic system with the space group Pnma (N°62), Z = 4, and unit cell parameters a = 8.053(1) Å, b = 11.642(5) Å, c = 11.347(3) Å. Our structure determination is of a significantly higher precision in terms of bond lengths, angles, and R factors (e.g., Cu1-O1 = 1.9737(24) Å, O1-Cu1-O1ⁱ = 173.08(13)° (symmetry code: ⁱ x , 1/2- y , z ) and R ( F ²) = 0.046 compared to 1.955(4) Å, 173.0(3)° and R ( F ) = 0.075). In contrast to the previous investigation, all H atoms are placed at calculated positions. In the title molecule, the Cu^II atom is five coordinated in a distorted square pyramidal geometry. Thus, as reported previously, it can be shown that the crystal structure consists of [CuCl₂(DMSO)₂] molecules which, by virtue of long Cu-Cl interactions, are tied together to form chains parallel to the [100] direction. The density functional theory (DFT) optimized structure at the B3LYP/6-311++G(2 d ,2 p ) level is compared with the experimentally determined molecular structure. The HOMO-LUMO energy gap and other related molecular properties are also calculated. Comprehensive experimental and theoretical structural studies on the studied complex are carried out by FT-IR and UV-visible spectroscopies.