K. Jalkanen

发表

Quantum Molecular Biological Methods Using Density Functional Theory

H. Bohr, S. Suhai, K. Jalkanen, 2009 .

Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution

Thomas Frauenheim, Sándor Suhai, Karl J. Jalkanen, 2000 .

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

Sándor Suhai, Henrik Bohr, Karl J. Jalkanen, 1999 .

Neural-network analysis of the vibrational spectra of N-acetyl L-alanyl N'-methyl amide conformational states.

S Suhai, H. Bohr, K. Frimand, 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach

H. Bohr, K. Ramnarayan, K. Jalkanen, 2008 .

First-principles structures for the close-packed and the 7/2 motif of collagen

J. Bohr, K. Jalkanen, M. Knapp-Mohammady, 2012, 1205.0122.

Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths

P. Stephens, N. Handy, R. Amos, 1987 .

Structure and Vibrational Spectra of the Zwitterion l-Alanine in the Presence of Explicit Water Molecules: A Density Functional Analysis

E. Tajkhorshid, S. Suhai, K. Jalkanen, 1998 .

In and ex vivo breast disease study by Raman spectroscopy

R. A. Bitar, E. A. P. dos Santos, F. S. Ramalho, 2011 .

Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies

S. Suhai, M. Elstner, K. Jalkanen, 2004 .

Energetics, structures, vibrational frequencies, vibrational absorption, vibrational circular dichroism and Raman intensities of Leu-enkephalin

K. Jalkanen, 2003 .

Study of Cancer Cell Lines with Fourier Transform Infrared (FTIR)/ Vibrational Absorption (VA) Spectroscopy

K. Jalkanen, E. Fonseca, J. Hickmann, 2013 .

The VA and VCD spectra of various isotopomers of L-alanine in aqueous solution

H. Bohr, S. Suhai, R. Nieminen, 2002 .

Conformational determination of [Leu]enkephalin based on theoretical and experimental VA and VCD spectral analyses

H. Bohr, K. Jalkanen, Xiaolin Cao, 2004 .

Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin

H. Bohr, S. Suhai, K. Jalkanen, 2003 .

Theoretical determination of the vibrational absorption and Raman spectra of 3-methylindole and 3-methylindole radicals

S. Suhai, R. Nieminen, C. Chabalowski, 2001 .

Solution-Phase Conformations of N-Acetyl-N‘-methyl-l-alaninamide from Vibrational Raman Optical Activity

K. Jalkanen, L. Barron, L. Hecht, 1996 .

Ab initio calculation of vibrational circular dichroism spectra using large basis set MP2 force fields

P. Stephens, F. Devlin, C. Chabalowski, 1994 .

A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies

S. Suhai, J. Gale, R. Nieminen, 2008 .

Theory of vibrational rotational strengths : comparison of a priori theory and approximate models

R. W. Kawiecki, P. Stephens, K. Jalkanen, 1990 .

Ab initio calculations of atomic polar and axial tensors for HR, H sub 2 O, NH sub 3 , and CH sub 4

P. Stephens, R. Amos, K. Jalkanen, 1990 .

Nuclear shielding tensors, atomic polar and axial tensors, and vibrational dipole and rotational strengths of NHDT

P. Stephens, K. Jalkanen, P. Lazzeretti, 1989 .

Alternative formalism for the calculation of atomic polar tensors and atomic axial tensors

P. Stephens, R. Amos, K. Jalkanen, 1988 .

Gauge dependence of vibrational rotational strengths: ammonia (NHDT)

P. Stephens, N. Handy, R. Amos, 1988 .

Basis set dependence of ab initio predictions of vibrational rotational strengths: NHDT

P. Stephens, N. Handy, R. Amos, 1987 .

Calculation of paramagnetic susceptibilities using electronic atomic axial tensors (or nuclear shielding tensors) and the distributed origin gauge: Ethylene oxide

P. Stephens, K. Jalkanen, P. Lazzeretti, 1989 .

ELECTRONIC PATHWAYS IN PHOTOACTIVATED REPAIR OF UV MUTATED DNA

H. Bohr, K. Jalkanen, F. Malik, 2005 .

Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-Self-Consistent-Field Force Fields: trans-2,3-Dideuteriooxirane.

P. Stephens, F. Devlin, C. Chabalowski, 1993 .

Theoretical study of the vibrational circular dichroism of 1,3-dideuterioallene: comparison of methods

P. Stephens, T. Keiderling, K. Jalkanen, 1990 .

A COMPUTATIONAL STUDY OF M-M MULTIPLE BONDING IN Ph2MMPh2n-, WHERE Μ = Β OR Al, AND n = 0, 1, OR 2

R. L. Dekock, K. Jalkanen, J. Pruis, 1998 .

On superconductivity of matter at hight density and the effects of inducing nuclear chirality in molecular structures

H. Bohr, K. Jalkanen, J. Providência, 2013 .

Ab initio Calculation of Force Fields and Vibrational Spectra: 2- Oxetanone.

P. Stephens, K. Jalkanen, 1991 .

Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane

P. Stephens, N. Handy, R. Amos, 1988 .

Theory of vibrational circular dichroism: trans-1(S),2(S)-dicyanocyclopropane

P. Stephens, N. Handy, R. Amos, 1987 .

N-Acetyl-L-alanine N'-methylamide: a density functional analysis of the vibrational absorption and vibrational circular dichroism spectra

Sándor Suhai, Karl J. Jalkanen, S. Suhai, 1996 .

Vibrational circular dichroism of matrix-isolated molecules

P. Stephens, F. Devlin, K. Jalkanen, 1982 .

Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods

K. Jalkanen, A. Pomogaeva, P. Avramov, 2011 .

Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example

Airton Abrahão Martin, Leandro Raniero, Henrik Bohr, 2011 .

Metal−Metal Cooperativity Effects in Promoting C−H Bond Cleavage of a Methyl Group by an Adjacent Metal Center

R. L. Dekock, K. Jalkanen, R. McDonald, 1999 .

Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation

D. Tanner, K. Jalkanen, P. Fristrup, 2008 .

Vibrational circular dichroism of 3-(trifluoroacetyl)-camphor and its interaction with chiral amines.

A. Hartwig, K. Jalkanen, C. Merten, 2010, Chirality.

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

R. Nieminen, K. Jalkanen, L. Barron, 2008 .

Amino Acids and Small Peptides as Building Blocks for Proteins: Comparative Theoretical and Spectroscopic Studies

Sándor Suhai, Karl J. Jalkanen, Marcus Elstner, 2004 .

Energetics, structures, vibrational frequencies, VA, VCD and Raman intensities ofLeuE

C. Baldauf, K. Jalkanen, Zijing Lin, 2017 .

Derivation of class II force fields: V. Quantum force field for amides, peptides, and related compounds

Ming-Jing Hwang, Arnold T. Hagler, Thomas P. Stockfisch, 1998, J. Comput. Chem..

The VA, VCD, Raman and ROA spectra of tri-L-serine in aqueous solution

K. Jalkanen, V. Jürgensen, 2006, Physical biology.

DFT studies on helix formation in N-acetyl-(L-alanyl)n-N′-methylamide for n=1–20

Sándor Suhai, Karl J. Jalkanen, Marcus Elstner, 2000 .

Vibrational analysis of various isotopomers of L‐Alanyl‐L‐Alanine in aqueous solution: Vibrational absorption, vibrational circular dichroism, Raman, and Raman optical activity spectra

S. Suhai, R. Nieminen, K. Jalkanen, 2003 .

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

K. Frimand, R. Wade, S. Suhai, 2006 .

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

Rebecca C. Wade, Sándor Suhai, Karl J. Jalkanen, 1999 .

A comparison of aqueous solvent models used in the calculation of the Raman and ROA spectra of l-alanine

H. Bohr, J. Bohr, K. Frimand, 2001 .

Role of quantum chemical calculations in molecular biophysics with a historical perspective

K. Jalkanen, A. Kukushkin, 2010 .

Structures, vibrational absorption and vibrational circular dichroism spectra of L-alanine in aqueous solution: a density functional theory and RHF study

Sándor Suhai, Henrik Bohr, Karl J. Jalkanen, 2000 .

Theoretical Study of Aqueous N-Acetyl-l-alanine N‘-Methylamide: Structures and Raman, VCD, and ROA Spectra

Sándor Suhai, Karl J. Jalkanen, Wen-Ge Han, 1998 .

Applications of Neural Network Prediction of Conformational States for Small Peptides From Spectra and of Fold Classes

Karl James Jalkanen, Henrik G. Bohr, Pat Røgen, 2001, Comput. Chem..

Density Functional and Neural Network Analysis

H. Bohr, S. Suhai, K. Jalkanen, 1997 .

High-wavenumber FT-Raman spectroscopy for in vivo and ex vivo measurements of breast cancer

R. A. Bitar, H. S. Martinho, K. J. Jalkanen, 2011 .

The Exploratorium: An Environment To Explore Your Feelings

Eva Lindh Waterworth, John A. Waterworth, Henrik Wimelius, 2003, PsychNology J..

trans-1,2-Dicyano-cyclopropane and other cyano-cyclopropane derivatives

J. Gale, G. Jensen, K. Jalkanen, 2008 .

Linear Response Properties Required to Simulate Vibrational Spectra of Biomolecules in Various Media: (R)-Phenyloxirane (A Comparative Theoretical and Spectroscopic Vibrational Study)

K. Jalkanen, I. Degtyarenko, V. Jürgensen, 2005 .

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

Laurence A. Nafie, Karl J. Jalkanen, Evelyne Deplazes, 2008 .

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

Thomas Frauenheim, Sándor Suhai, Karl J. Jalkanen, 2001 .

SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra

K. Frimand, K. Jalkanen, 2002 .

Direct determination of absolute configuration of methyl-substituted phenyloxiranes: combined experimental and theoretical approach.

D. Tanner, L. Hemmingsen, K. Jalkanen, 2006, The journal of physical chemistry. A.

Effects of mannose, fructose, and fucose on the structure, stability, and hydration of lysozyme in aqueous solution

G. Peters, K. Jalkanen, P. Westh, 2013 .

Mood Devices : Interactive media and mental health

Henrik Wimelius, J. Waterworth, K. Jalkanen, 2004 .

Eyes Open or Closed : is a virtual beach more relaxing than an imagined beach?

E. Keogh, J. Waterworth, K. Jalkanen, 2004 .