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

MaRDI QIDQ5501396zbMATH OpenFDO

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

Publication date 3 August 2015

Mathematics Subject Classification ID

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

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(6)

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

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• SPECTRUM

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