What's new
Hints and tricks
pyviblib class library
Relevant papers
Supplementary material

Citing PyVib2

Relevant papers

Visualization of Raman and ROA Generation

  • W. Hug, "Raman Optical Activity Spectroscopy" in "Handbook of Vibrational Spectroscopy", J. M. Chalmers and P. R. Griffiths, Eds. (John Wiley, Chichester, 2002), Vol. 1, 745-758
  • W. Hug, "Visualizing Raman and Raman optical activity generation in polyatomic molecules", Chem. Phys. 264 (2001) 53-69
  • Applications

    • W. Hug, G. Zuber, A. Meijere, A.F. Khlebnikov, H.J. Hansen, "Raman Optical Activity of a Purely σ-Bonded Helical Chromophore : (-)-(M)-σ-[4]Helicene", Helv. Chim. Acta 84 (2001) 1-21
    • G. Zuber, W. Hug, "Computational Interpretation of Vibrational Optical Activity : The ROA Spectra of (4S)-4-Methylisochromane and the (4S)-Isomers of Galaxolide®", Helv. Chim. Acta 87 (2004) 2208-2233
    • V. Liégeois, O. Quinet, B. Champagne, J. Haesler, G. Zuber, W. Hug, "Analysis of the VROA signals of helical heptasilanes using an atomistic approach", Vib. Spectrosc. 42 (2006) 309-316

Theory of Raman and ROA

  • L. Barron, "Molecular Light Scattering and Optical Activity", (Cambridge University Press, 2nd edition, 2004)

Visualization of IR and VCD

  • W. Hug, J. Haesler, "Is the Vibrational Raman Optical Activity of (R)-[2H1, 2H3, 2H3]-Neopentane Measurable?" Int. J. Quant. Chem. 104 (2005) 695-715

Alternative way to visualize VCD

  • L.A. Nafie, "Electron Transition Current Density in Molecules. 1. Non-Born-Oppenheimer Theory of Vibronic and Vibrational Transitions", J. Phys. Chem. A 101 (1997) 7826-7833
  • T.B. Freedman, X. Gao, M.L. Shih, L.A. Nafie, "Electron Transition Current Density in Molecules. 2. Ab Initio Calculations for Electronic Transitions in Ethylene and Formaldehyde", J. Phys. Chem. A 102 (1998) 3352-3357

Theory of VCD

  • L. Nafie, "Velocity-gauge formalism in the theory of vibrational circular dichroism and infrared absorption", J. Chem. Phys. 96 (1992) 5687-5702
  • P.J. Stephens, F.J. Devlin, C.S. Ashvar, C.F. Chabalowski, M.J. Frisch, "Theoretical Calculation of Vibrational Circular Dichroism Spectra", Faraday Discuss. 99 (1994) 103-119

Correlation of Normal Modes

  • W. Hug, M. Fedorovsky, "Characterizing vibrational motion beyond internal coordinates", Theor. Chem. Acc. (2006); [ doi:10.1007/s00214-006-0185-2 ]
  • Applications

    • M. Fedorovsky, "Exploring Vibrational Optical Activity with PyVib2", Computing Letters 2 (2006) 233-236
    • W. Hug, "Understanding Normal Modes of Molecules and Clusters", Computing Letters 2 (2006) 251-254

Orientational Alignment

  • W. Kabsch, "A solution for the best rotation to relate two sets of vectors", Acta Chryst. A 32 (1976) 922-923
  • W. Kabsch, "A discussion of the solution for the best rotation to relate two sets of vectors", Acta Chryst. A 34 (1978) 827-828
  • G.R. Kneller, "Superposition of molecular structures using quaternions", Mol. Simul. 7 (1991) 113-119
  • Applications

    • D.J. Heisterberg, "A program to superimpose atoms of two molecules by the quaternion method", Logo