DOI: https://doi.org/10.26089/NumMet.2024s05

Nonlinear inverse problems of vibrational spectroscopy

Authors

  • Gulnara M. Kuramshina
  • Anatoly G. Yagola

Keywords:

ill-posed inverse problems

Abstract

The review presents the main mathematical results necessary for processing vibrational spectroscopy data and calculating molecular force fields within the framework of the theory of regularization of nonlinear ill-posed problems in the joint analysis of data obtained by vibrational spectroscopy and other structural methods using the results of quantum mechanical calculations.

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Published

2024-12-19

Issue

2024: Special issue

Section

Methods and algorithms of computational mathematics and their applications

Author Biographies

Gulnara M. Kuramshina

Lomonosov Moscow State University,
Faculty of Chemistry,
Department of Physical Chemistry,
• Leading Researcher

Anatoly G. Yagola

Lomonosov Moscow State University,
Faculty of Physics,
Department of Mathematics
• Professor

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  68. I. V. Kochikov, A. V. Stepanova, and G. M. Kuramshina, “Ab initio Molecular Force Fields Fitted in Cartesian Coordinates to Experimental Frequencies of Isotopic Species Using Symmetry Constraints: Application to Indole and Pyrrole Molecules,” Struct. Chem.30 (2), 605-614 (2019).
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  69. I. V. Kochikov, A. V. Stepanova, and G. M. Kuramshina, “Scaled in Cartesian Coordinates ab initio Molecular Force Fields of DNA Bases: Application to Canonical Pairs,” Molecules 27 (2), Article Number 427 (2022).
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  70. A. V. Stepanova, I. B. Davydova, and G. M. Kuramshina, “The Efficiency of Regularizing Algorithm for Scaling Quantum Chemical Force Fields in Cartesian Coordinates: Applications to Biologically Important Molecules,” Numerical Methods and Programming. 25 (1), 101-114 (2024).
    doi 10.26089/NumMet.v25r109

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