An ab initio and DFT study of structure and vibrational spectra of disiloxane H3SiOSiH3 conformers

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

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Engineering, Chemical Analysis, Altmetric Attention Score +17

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Numerical Analysis, Second-order Perturbative Approach, Engineering +11

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Chemical Engineering, Engineering, Surface Chemistry +4

The calculation of ab initio molecular geometries: efficient optimization by natural internal coordinates and empirical correction by offset forces

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Engineering, Altmetric Attention Score, Bibliometrics +22

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory

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Numerical Analysis, Engineering, Computational Chemistry +19