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Structure of molecules in crystalline lattice obtained by a modified method of molecular mechanics: Calculations of 13C chemical shifts
Julmetov A., Aminova R., Aganov A.
in a crystal calculated by this method are in agreement with the experimental X-ray data within
Development of a package for automating the pipeline processing of quantum- chemical calculations using GAMESS on a cluster with a slurm queuing system
Demidovich, N., Zav’yalov, D., Polikarpova, A.
The GAMESS package is designed for computational quantum chemistry using ab initio methods
Imitation-dynamic model of amortization reproductive effect with different methods of calculation
A, A Boyko, V, V Kukartsev, E, S Smolina, V, S Tynchenko, Ya, I Shamlitskiy, N, V Fedorova
Imitation-dynamic model of amortization reproductive effect with different methods of calculation
Fast non-iterative calculation of solvation energies for water and non-aqueous solvents
Vyboishchikov S.F., Voityuk A.A.
We propose an efficient and accurate non-iterative method, dubbed uESE, for calculating solvation
An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules
Nikitin, Andrei V., Rey, Michaël, Tyuterev, Vladimir G.
energy surface (PES). An efficient method that permits a fast convergence of variational calculations
Calculation of optimal alternatives at reconstruction of residential housing
Shukurov L., Khalilov I., Shafigullin L.
Choosing the reconstruction method for improvement of built up areas depends on various factor
Application of fuzzy sets and Monte Carlo method to calculate the value of real options
Malyuga K.A.
of realoption's calculation follows to refuse of this tool for decision-making process. New methods are more
Calculations of magnetic susceptibility of some molecules by the variational method using ab initio wave functions
Aminova R., Zakirova G.
Calculations of magnetic susceptibility were carried out for H2O, CH4 NH3, PH3 and H2S using
Method of calculation and selection of design parameters and operational characteristics of the spiral expander
Sergeev, S. V., Nikulin, I. S., Saenko, M. Yu., Titenko, A. A.
The paper proposes a method for calculating the main design parameters and operational
Parametric bases for elliptic boundary value problem
Gusev A.A., Vinitsky S.I., Chuluunbaatar O., Derbov V.L., Góźdź A., Krassovitskiy P.M.
We consider the calculation schemes in the framework of Kantorovich method that consist

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