Concepedia

Hirshfeld surface analysis, interaction energy calculation and spectroscopical study of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidin-4-one using DFT approaches

R. Arulraj

Journal of Molecular Structure · 2021 · 76 citations · 34 references

DOI

Concepts

References

34

Hirshfeld surface analysis

Mark A. Spackman, Dylan Jayatilaka · CrystEngComm · 2008 · 7.8K citations

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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 · 6.7K citations

, , +14

Fingerprinting intermolecular interactions in molecular crystals

Mark A. Spackman, Joshua J. McKinnon · CrystEngComm · 2002 · 4K citations

, , +17

Novel tools for visualizing and exploring intermolecular interactions in molecular crystals

Joshua J. McKinnon, Mark A. Spackman, Anthony S. Mitchell · Acta Crystallographica Section B Structural Science · 2004 · 2.7K citations

, , +17

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

, , +10