| 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, 1998 | 320 | 1998 |
| 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, 1998 | 230 | 1998 |
| 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 (2-3), 203-219, 2001 | 174 | 2001 |
| 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, 1998 | 160 | 1998 |
| 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, 1996 | 157 | 1996 |
| 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 … KJ Jalkanen, IM Degtyarenko, RM Nieminen, X Cao, LA Nafie, F Zhu, ... Theoretical Chemistry Accounts 119 (1), 191-210, 2008 | 134 | 2008 |
| 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, 2000 | 128 | 2000 |
| 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, 2000 | 116 | 2000 |
| 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, 2001 | 106 | 2001 |
| 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, 1987 | 106 | 1987 |
| 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 (1-3), 61-77, 2004 | 105 | 2004 |
| 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, 1999 | 101 | 1999 |
| 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, 2007 | 98 | 2007 |
| 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, 1999 | 98 | 1999 |
| 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, 2006 | 89 | 2006 |
| 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, 1996 | 89 | 1996 |
| 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, 2000 | 88 | 2000 |
| A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L … E Deplazes, W Van Bronswijk, F Zhu, LD Barron, S Ma, LA Nafie, ... Theoretical Chemistry Accounts 119 (1), 155-176, 2008 | 86 | 2008 |
| 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, 1990 | 81 | 1990 |
| Vibrational analysis of various isotopomers of L‐Alanyl‐L‐Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity … KJ Jalkanen, RM Nieminen, M Knapp‐Mohammady, S Suhai International Journal of Quantum Chemistry 92 (2), 239-259, 2003 | 70 | 2003 |
Henrik Georg BohrAssociate Professor of Molecular Biophysics, Technical University of Denmark, Quantum Protein CenterVerified email at fysik.dtu.dk