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Results: 1-10 |
Results: 10
Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N '-methyl amide conformational states - art. no. 021905
Authors: Bohr, HG Frimand, K Jalkanen, KJ Nieminen, RM Suhai, S
Citation: Hg. Bohr et al., Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N '-methyl amide conformational states - art. no. 021905, PHYS REV E, 6402(2), 2001, pp. 1905
A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine
Authors: Jalkanen, KJ Nieminen, RM Frimand, K Bohr, J Bohr, H Wade, RC Tajkhorshid, E Suhai, S
Citation: Kj. Jalkanen et al., A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine, CHEM PHYS, 265(2), 2001, pp. 125-151
Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals
Authors: Bunte, SW Jensen, GM McNesby, KL Goodin, DB Chabalowski, CF Nieminen, RM Suhai, S Jalkanen, KJ
Citation: Sw. Bunte et al., Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals, CHEM PHYS, 265(1), 2001, pp. 13-25
Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations
Authors: Elstner, M Jalkanen, KJ Knapp-Mohammady, M Frauenheim, T Suhai, S
Citation: M. Elstner et al., Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations, CHEM PHYS, 263(2-3), 2001, pp. 203-219
DFT studies on helix formation in N-acetyl-(L-alanyl)(n)-N '-methylamide for n=1-20
Authors: Elstner, M Jalkanen, KJ Knapp-Mohammady, M Frauenheim, T Suhai, S
Citation: M. Elstner et al., DFT studies on helix formation in N-acetyl-(L-alanyl)(n)-N '-methylamide for n=1-20, CHEM PHYS, 256(1), 2000, pp. 15-27
Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study
Authors: Frimand, K Bohr, H Jalkanen, KJ Suhai, S
Citation: K. Frimand et al., Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study, CHEM PHYS, 255(2-3), 2000, pp. 165-194
Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and of N-acetyl-(L-Ala)(n) N '-methylamide helices in water solution
Authors: Han, WG Elstner, M Jalkanen, KJ Frauenheim, T Suhai, S
Citation: Wg. Han et al., Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and of N-acetyl-(L-Ala)(n) N '-methylamide helices in water solution, INT J QUANT, 78(6), 2000, pp. 459-479
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 andVCD spectra
Authors: Bohr, HG Jalkanen, KJ Elstner, M Frimand, K Suhai, S
Citation: Hg. Bohr et al., 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 andVCD spectra, CHEM PHYS, 246(1-3), 1999, pp. 13-36
L-alanyl-L-alanine in the zwitterionic state: structures determined in thepresence of explicit water molecules and with continuum models using density functional theory
Authors: Knapp-Mohammady, M Jalkanen, KJ Nardi, F Wade, RC Suhai, S
Citation: M. Knapp-mohammady et al., L-alanyl-L-alanine in the zwitterionic state: structures determined in thepresence of explicit water molecules and with continuum models using density functional theory, CHEM PHYS, 240(1-2), 1999, pp. 63-77
Metal-metal cooperativity effects in promoting C-H bond cleavage of a methyl group by an adjacent metal center
Authors: Torkelson, JR Antwi-Nsiah, FH McDonald, R Cowie, M Pruis, JG Jalkanen, KJ DeKock, RL
Citation: Jr. Torkelson et al., Metal-metal cooperativity effects in promoting C-H bond cleavage of a methyl group by an adjacent metal center, J AM CHEM S, 121(15), 1999, pp. 3666-3683
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