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Titel/forfatterCiteret af År
Theoretical study of aqueous N-acetyl-L-alanine N'-methylamide: Structures and Raman, VCD, and ROA spectra
WG Han, KJ Jalkanen, M Elstner, S Suhai
The Journal of Physical Chemistry B 102 (14), 2587-2602
2611998
Structure and vibrational spectra of the zwitterion L-alanine in the presence of explicit water molecules: a density functional analysis
E Tajkhorshid, KJ Jalkanen, S Suhai
The Journal of Physical Chemistry B 102 (30), 5899-5913
1701998
N-Acetyl-L-alanine N'-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra
KJ Jalkanen, S Suhai
Chemical Physics 208 (1), 81-116
1351996
Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds
JR Maple, MJ Hwang, KJ Jalkanen, TP Stockfisch, AT Hagler
Journal of Computational Chemistry 19 (4), 430-458
1271998
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
M Elstner, KJ Jalkanen, M Knapp-Mohammady, T Frauenheim, S Suhai
Chemical Physics 263 (2), 203-219
1092001
Role of hydration in determining the structure and vibrational spectra of L-alanine and N-acetyl L-alanine N′-methylamide in aqueous solution: a combined theoretical and experimental approach
KJ Jalkanen, IM Degtyarenko, RM Nieminen, X Cao, LA Nafie, F Zhu, ...
Theoretical Chemistry Accounts 119 (1), 191-210
952008
DFT studies on helix formation in N-acetyl-(L-alanyl)n N'-methylamide for n= 1-20
M Elstner, KJ Jalkanen, M Knapp-Mohammady, T Frauenheim, S Suhai
Chemical Physics 256 (1), 15-27
942000
Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study
K Frimand, H Bohr, KJ Jalkanen, S Suhai
Chemical Physics 255 (2-3), 165-194
942000
A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of L-alanine
KJ Jalkanen, RM Nieminen, K Frimand, J Bohr, H Bohr, RC Wade, ...
Chemical Physics 265 (2), 125-151
892001
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
HG Bohr, KJ Jalkanen, M Elstner, K Frimand, S Suhai
Chemical Physics 246 (1), 13-36
811999
L-Alanyl-L-alanine in the zwitterionic state: structures determined in the presence of explicit water molecules and with continuum models using density functional theory
M Knapp-Mohammady, KJ Jalkanen, F Nardi, RC Wade, S Suhai
Chemical Physics 240 (1-2), 63-77
751999
Solution-phase conformations of N-acetyl-N'-methyl-L-alaninamide from vibrational Raman optical activity
Z Deng, PL Polavarapu, SJ Ford, L Hecht, LD Barron, CS Ewig, ...
The Journal of Physical Chemistry 100 (6), 2025-2034
741996
Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies
KJ Jalkanen, M Elstner, S Suhai
Journal of Molecular Structure: THEOCHEM 675 (1), 61-77
732004
Ab initio calculations of atomic polar and axial tensors for hydrogen fluoride, water, ammonia, and methane
PJ Stephens, KJ Jalkanen, RD Amos, P Lazzeretti, R Zanasi
Journal of Physical Chemistry 94 (5), 1811-1830
691990
L-alanine in a droplet of water: a density-functional molecular dynamics study
IM Degtyarenko, KJ Jalkanen, AA Gurtovenko, RM Nieminen
The Journal of Physical Chemistry B 111 (16), 4227-4234
632007
Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach
KJ Jalkanen, VW Jürgensen, A Claussen, A Rahim, GM Jensen, ...
International Journal of Quantum Chemistry 106 (5), 1160-1198
622006
Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths
RD Amos, NC Handy, KJ Jalkanen, PJ Stephens
Chemical Physics Letters 133 (1), 21-26
601987
Hybrid SCC‐DFTB/molecular mechanical studies of H‐bonded systems and of N‐acetyl‐(L‐Ala)n N′‐methylamide helices in water solution
WG Han, M Elstner, KJ Jalkanen, T Frauenheim, S Suhai
International Journal of Quantum Chemistry 78 (6), 459-479
552000
A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L-histidine zwitterion
E Deplazes, W Van Bronswijk, F Zhu, LD Barron, S Ma, LA Nafie, ...
Theoretical Chemistry Accounts 119 (1), 155-176
532008
Vibrational analysis of various isotopomers of L‐Alanyl‐L‐Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra
KJ Jalkanen, RM Nieminen, M Knapp‐Mohammady, S Suhai
International Journal of Quantum Chemistry 92 (2), 239-259
472003
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