• Publications
  • Influence
Molecular structures and vibrational frequencies of xanthine and its methyl derivatives (caffeine and theobromine) by ab initio Hartree-Fock and density functional theory calculations.
The molecular structures, vibrational frequencies and corresponding vibrational assignments of xanthine and its methyl derivatives (caffeine and theobromine) have been calculated using ab initioExpand
Ab initio Hartree-Fock and density functional theory study on molecular structures, energies, and vibrational frequencies of conformations of 2-hydroxy-3-nitropyridine and 3-hydroxy-2-nitropyridine.
TLDR
The comparison of the experimental and calculated spectra of the molecules have shown that they exist in two conformations with the two OH bond angles respective to the CO bond in the ground state and their energy curves having two minimums have been drawn. Expand
Molecular structures and vibrational frequencies of 2-, 3- and 4-pyridine carboxaldehydes by ab initio Hartree-Fock and density functional theory calculations.
The optimised molecular structures, vibrational frequencies and corresponding vibrational assignments of the cis and trans conformers of 2-, 3- and 4-pyridine carboxaldehydes have been calculatedExpand
Determination of Force Constants of Planar XY3 and Tetrahedral XY4 Molecules by the GF Matrix Method
The force constants of the internal coordinates of planar XY3 and tetrahedral XY4 molecules were calculated using the GF matrix method. The matrix solutions were carried out by means of a computerExpand