Karl J. Jalkanen
- 2002
- Published
SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra. / Jalkanen, Karl J.; Frimand, Kenneth.
In: Chemical Physics, Vol. 279, No. 2-3, 2002, p. 161-178.Publication: Research - peer-review › Journal article – Annual report year: 2002
- Published
The VA and VCD spectra of various isotopomers of L-alanine in aqueous solution. / Abdali, Salim; Jalkanen, Karl J.; Bohr, Henrik; Suhai, S.; Nieminen, R.M.
In: Chemical Physics, Vol. 282, No. 2, 2002, p. 219-235.Publication: Research - peer-review › Journal article – Annual report year: 2002
- 2001
- Published
A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine. / Jalkanen, Karl J.; Nieminen, R.M.; Frimand, Kenneth; Bohr, Jakob; Bohr, Henrik; Wade, R.C.; Tajkhorshid, E.; Suhai, S.
In: Chemical Physics, Vol. 265, No. 2, 2001, p. 125-151.Publication: Research - peer-review › Journal article – Annual report year: 2001
- 2000
- Published
Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study. / Frimand, Kenneth; Bohr, Henrik; Jalkanen, Karl J.; Suhai, S.
In: Chemical Physics, Vol. 225, No. 2-3, 2000, p. 165-194.Publication: Research - peer-review › Journal article – Annual report year: 2000
- 1999
- Published
A comparative study of MP2, B3LYP, RHF and SCC-DFTB force fields in predicting the vibrational spectra of N-acetyl-L-alanine-N'-methyl amide: VA and VCD spectra. / Bohr, Henrik; Jalkanen, Karl J.; Elstner, M.; Frimand, Kenneth; Suhai, S.
In: Chemical Physics, Vol. 246, No. 1-3, 1999, p. 13-36.Publication: Research - peer-review › Journal article – Annual report year: 1999