Search for author: K. Aidas

Found: 7 entries.

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1.

Amyloid Fibril Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe N. Arul Murugan, J.M. Olsen, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. Letters, 4(1), 70 (2013) DOI: 10.1021/jz3018557

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2.

Photoabsorption of acridine yellow and proflavin bound to human serum albumin studied by means of quantum mechanics/molecular dynamics K. Aidas, J.M. Olsen, J. Kongsted and H. Ågren J. Phys. Chem. B. 00. 000 (2013)

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3.

A quantum mechanics/molecular dynamics study of electric field gradient fluctuations. The case of Na+ in aqueous solution. K. Aidas, H. Ågren, J. Kongsted, A. Laaksonen and F. Mocci Phys. Chem. Chem. Phys. 15, 1621 (2012)

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4.

A Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules Z. Rinkevicius, N. Arul Murugan, J. Kongsted, A. Steindal, K. Aidas and H. Ågren J. Phys. Chem. B 115, 4350 (2011)

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5.

Computational protocols for prediction of solute NMR relative chemical shifts.A case study of L-tryptophan in aqueous solution J. Eriksen, M. Olsen K. Aidas, H. Ågren, K.V. Mikkelsen and J. Kongsted J. Comp. Chem. 32, 2853 (2011)

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6.

Hybrid density functional theory / molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas, K.V. Mikkelsen and H. Ågren Phys. Chem. Chem. Phys. 13, 12506 (2011)

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7.

Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and non-polar solvents using hybrid QM/MM techniques N. Arul Murugan, J. Kongsted, Z. Rinkevicius, K. Aidas and H. Ågren J. Phys. Chem. B, vol. 114, 13349–13357 (2010) DOI: 10.1021/jp1060717

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