Numerical aspects of the calculation of molecular force fields from experimental data

zbMATH Open1317.65130MaRDI QIDQ5501396FDOQ5501396

Authors: Gulnara M. Kuramshina, A. V. Stepanova, Igor V. Kochikov 

Publication date: 3 August 2015

Recommendations

• Stable numerical methods of approaching quantum mechanical molecular force fields to experimental data
• Stable numerical methods for determination of the molecular clusters force fields
• scientific article; zbMATH DE number 4056938
• Inverse problems of molecular spectra data processing
• Inverse problems of vibrational spectroscopy as nonlinear ill-posed problems

Mathematics Subject Classification ID

Numerical solution to inverse problems in abstract spaces (65J22)

Cited In (6)

• Mathematical relationships between bond-bending force fields
• Stable numerical methods of approaching quantum mechanical molecular force fields to experimental data
• Force Field Modelling of Conformational Energies
• Stable numerical methods for determination of the molecular clusters force fields
• AB INITIO ANALYTIC FORCE CONSTANT USING SPHERICAL GAUSSIAN FUNCTION
• Note on a new computer-oriented approach to molecular mechanics

Uses Software

• SPECTRUM

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