G
G.M. Kuramshina
Researcher at Moscow State University
Publications - 95
Citations - 694
G.M. Kuramshina is an academic researcher from Moscow State University. The author has contributed to research in topics: Ab initio & Tikhonov regularization. The author has an hindex of 12, co-authored 91 publications receiving 650 citations. Previous affiliations of G.M. Kuramshina include National Academy of Sciences of Ukraine.
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Inverse Problems of Vibrational Spectroscopy
TL;DR: In this paper, the mathematical model for molecular vibration analysis is considered and the regularization method for constructing force fields of poly-atomic molecules on the base of experimental data numerical methods analysis of band intensities in vibrational spectra of polyatomic molecules.
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An analysis of stable forms of CL-20: A DFT study of conformational transitions, infrared and Raman spectra
Yana Kholod,Sergiy I. Okovytyy,G.M. Kuramshina,Mohammad Qasim,Leonid Gorb,Leonid Gorb,Jerzy Leszczynski +6 more
TL;DR: The most stable forms of 2,4,6,8,10,12-hexanitro-2,4-6, 8, 10, 12-hexaazaisowurtzitane (CL-20) were analyzed at the B3LYP/6-31G+(d,p) level of theory and the activation energies of those transitions were found to be quite low and lie in the range 1.2-4.0 ǫ −1.
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Joint treatment of ab initio and experimental data in molecular force field calculations with Tikhonov’s method of regularization
TL;DR: In this article, a method for employing calculated ab initio potential data together with Tikhonov's variational procedure to extract fundamental molecular force field parameters from experimental spectral data is described.
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Regularizing algorithm for determination of equilibrium geometry and harmonic force field of free molecules from joint use of electron diffraction, vibrational spectroscopy and ab initio data with application to benzene
Igor V. Kochikov,Yu. I. Tarasov,G.M. Kuramshina,V. P. Spiridonov,Anatoly G. Yagola,T. G. Strand +5 more
TL;DR: In this article, a regularized quantum mechanical force field approach based on the theory of nonlinear illposed problems is proposed for joint treatment of gas-phase electron diffraction and spectroscopic data.
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The equilibrium structure of thiophene by the combined use of electron diffraction, vibrational spectroscopy and microwave spectroscopy guided by theoretical calculations☆
Igor V. Kochikov,Yu. I. Tarasov,V. P. Spiridonov,G.M. Kuramshina,David W. H. Rankin,A.S. Saakjan,Anatoly G. Yagola +6 more
TL;DR: In this article, the equilibrium molecular geometry of thiophene has been determined from a combination of gas-phase electron diffraction, vibrational and microwave data and ab initio and DFT calculations.