Encapsulation influence on EPR parameters of spin-labels: 2,2,6,6-tetramethyl-4-methoxypiperidine-1-oxyl in cucurbit(8)uril. / Rinkevicius, Z. ; Frecus, B. ; Murugan, N.A. ; Vahtras, O. ; Kongsted, Jacob ; Ågren, H..

I : Journal of Chemical Theory and Computation , Vol. 8, 2012, s. 258.

Publikation : Forskning - peer review ›Artikel

Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models. / List, Nanna Holmegaard; Olsen, Jógvan Magnus ; Rocha-Rinza, Tomás ; Christiansen, Ove ; Kongsted, Jacob .

I : International Journal of Quantum Chemistry , Vol. 112, Nr. 3, 2012, s. 789-800.

Publikation : Forskning - peer review ›Artikel

Color modelling of protein optical probes. / Murugan, N.A. ; Kongsted, Jacob ; Rinkevicius, Z. ; Ågren, Hans.

I : Physical Chemistry Chemical Physics , Vol. 14, 2012, s. 1107-1112.

Publikation : Forskning - peer review ›Artikel

A Combined Quantum Mechanics/Molecular Mechanics Study of the One- and Two-Photon Absorption in the Green Fluorescent Protein. / Hykkerud Steindal, Arnfinn ; Olsen, Jógvan Magnus ; Ruud, Kenneth ; Frediani, Luca ; Kongsted, Jacob .

I : Physical Chemistry Chemical Physics , 2012.

Publikation : Forskning - peer review ›Artikel

Molecular Properties through Polarizable Embedding. / Olsen, Jógvan Magnus Haugaard; Kongsted, Jacob .

I : Advances in Quantum Chemistry , Vol. 61, 2011, s. 107-143.

Publikation : Forskning - peer review ›Review (oversigtsartikel)

Density Functional Theory/Molecular Mechanics Approach for Electronic g-Tensors of Solvated Molecules. / Rinkevicius, Zlivinas ; Murugan, Arul ; Kongsted, Jacob ; Aidas, Kestutis ; Steindal, Arnfinn Hykkerud ; Ågren, Hans .

I : Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical , Vol. 115, Nr. 15, 2011, s. 4350-4358.

Publikation : Forskning - peer review ›Artikel

Density funtional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution. / Rinkevicius, Z. ; Murugan, N.A. ; Kongsted, Jacob ; Bogdan, F. ; Steindal, A.H. ; Ågren, H..

I : Journal of Chemical Theory and Computation , Vol. 7, Nr. 10, 2011, s. 3261-3271.

Publikation : Forskning - peer review ›Artikel

Solvation Effects on Electronic Transitions : Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations. / Schwabe, Tobias ; Olsen, Jógvan Magnus Haugaard ; Sneskov, Kristian ; Kongsted, Jacob ; Christiansen, Ove.

I : Journal of Chemical Theory and Computation , Vol. 7, 2011, s. 2209-2217.

Publikation : Forskning - peer review ›Artikel

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein. / Rocha-Rinza, T ; Sneskov, K ; Christiansen, O ; Ryde, U ; Kongsted, Jacob .

I : Physical Chemistry Chemical Physics , Vol. 13, 2011, s. 1585.

Publikation : Forskning - peer review ›Artikel

Accurate Predictions of Nonpolar Solvation Free Energies Require Explicit Consideration of Binding-Site Hydration. / Genheden, Samuel ; Mikulskis, Paulius ; Hu, LiHong ; Kongsted, Jacob ; Soderhjelm, Par ; Ryde, Ulf.

I : Journal of the American Chemical Society , Vol. 133, 2011, s. 13081.

Publikation : Forskning - peer review ›Artikel