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 [1]

• 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 [2]
  • 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 [3]
  • 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 [4]
  • V. Liégeois, B. Champagne, “Vibrational Raman optical activity of π-conjugated helical systems: Hexahelicene and heterohelicenes”, J. Comput. Chem., 30 (2006) 1261-1278 [5]
  • M. Fedorovsky, H. Gerlach, W. Hug, “Absolute Conformations of the (-)-[9](2,5)Pyridinophane Molecule”, Helv. Chim. Acta 92 (2009) 1451-1465 [6]

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 [7]

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 [8]
• 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 [9]

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 [10]
• 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 [11]

Correlation of Normal Modes

• W. Hug, M. Fedorovsky, “Characterizing vibrational motion beyond internal coordinates”, Theor. Chem. Acc. 119 (2006) 113-131 [12]

• Applications:

  • M. Fedorovsky, “Exploring Vibrational Optical Activity with PyVib2”, Computing Letters 2 (2006) 233-236 [13]
  • W. Hug, “Understanding Normal Modes of Molecules and Clusters”, Computing Letters 2 (2006) 251-254 [14]

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”, http://www.ccl.net/cca/software/SOURCES/C/quaternion-mol-fit/quatfit.c

Downloadable articles

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[1]	[ doi:10.1016/S0301-0104(00)00390-6 ]

[2]	[ doi:10.1002/1522-2675(20010131)84:1%3C1::AID-HLCA1%3E3.0.CO;2-A ]

[3]	[ doi:10.1002/hlca.200490200 ]

[4]	[ doi:10.1016/j.vibspec.2006.05.026 ]

[5]	[ doi:10.1002/jcc.21151]

[6]	[ doi:10.1002/hlca.200900023 ]

[7]	[ doi:10.1002/qua.20600 ]

[8]	[ doi:10.1021/jp9706137 ]

[9]	[ doi:10.1021/jp972345i ]

[10]	[ doi:10.1063/1.462668 ]

[11]	[ doi:10.1039/FD9949900103 ]

[12]	[ doi:10.1007/s00214-006-0185-2 ]

[13]	[ doi:10.1163/157404006779194132 ]

[14]	[ doi:10.1163/157404006779194178 ]