Concepedia

Study on conformational stability, molecular structure, vibrational spectra, NBO, TD-DFT, HOMO and LUMO analysis of 3,5-dinitrosalicylic acid by DFT techniques

S. Sebastian, S. Sylvestre, Jayaraman Jayabharathi, S. Ayyapan, M. Amalanathan, K. Oudayakumar, Ignatius A. Herman

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 45 citations · 46 references

Concepts

Dft TechniquesEngineeringBiochemistryNatural SciencesConformational StabilityConformational StudyOrganic ChemistryComputational ChemistryChemistryLumo AnalysisSpectra-structure Correlation

References

46

Spectrometric identification of organic compounds

Robert M. Silverstein, G. Clayton Bassler · Journal of Chemical Education · 1962 · 14.2K citations

Engineering, Altmetric Attention Score, Bibliometrics +17

The Cambridge Structural Database: a quarter of a million crystal structures and rising

Frank H. Allen · Acta Crystallographica Section B Structural Science · 2002 · 10.3K citations

Crystal Structure, Engineering, Molecular Biology +16

Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.6K citations

Spectral Theory, Engineering, Scaling Factors +16

An introduction to hydrogen bonding

Choice Reviews Online · 1998 · 6.2K citations

Materials Science, Engineering, Graph Set Theory +11

Natural hybrid orbitals

J. P. Foster, Frank Weinhold · Journal of the American Chemical Society · 1980 · 4.9K citations

Natural Hybrid Orbitals, Engineering, Databases +16