Publications: Biophysics


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These papers are ordered by article relevance.

Excited States of the Green Fluorescent Protein Chromophore: Performance of Ab Initio and Semi-Empirical Methods
Marius Wanko, Pablo García-Risueño, Angel Rubio
Physica Status Solidi B 249, 392 - 400 (2012)
Spectroscopic Characterization of Solvent-Mediated Folding in Dicarboxylate Dianions
Torsten Wende, Marius Wanko, Ling Jiang, Gerard Meijer, Knut R. Asmis, Angel Rubio
Angewandte Chemie-International Edition 50, 3807 - 3810 (2011)
A molecular dynamics study of water nucleation using the TIP4P/2005 model
Alejandro Perez, Angel Rubio
Journal of Chemical Physics 135, 244505 (2011)
Optical properties of flavin mononucleotide: A QM/MM study of protein environment effects
E. Cannuccia, O. Pulci, R. Del Sole, M. Cascella
Chemical Physics 389, 35 - 38 (2011)
On the Intrinsic Optical Absorptions by Tetrathiafulvalene Radical Cations and Isomers
Maj-Britt Suhr Kirketerp,Leonardo Andrés Espinosa Leal,Daniele Varsano,Angel Rubio,Kristine Kilså, Mogens Brøndsted Nielsen, Steen Brøndsted Nielsen
Chemical Communications 47, 6900 - 6902 (2011)
Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects.
Alejandro Perez, Mark E. Tuckerman, Harold P. Hjalmarson, O. Anatole von Lilienfeld
Journal Of The American Chemical Society 132, 11510 - 11515 (2010)
Double Bond versus Triple Bond Bridges – Does it Matter for the Charge-Transfer Absorption by Donor-Acceptor Chromophores?
Maj-Britt Suhr Kirketerp, Michael Åxman Petersen, Marius Wanko, Henning Zettergren, Angel Rubio, Mogens Brøndsted Nielsen, Steen Brøndsted Nielsen
Chemphyschem 11, 2495 - 2498 (2010)
The Protonation State of Glu181 in Rhodopsin Revisited: Interpretation of Experimental Data on the Basis of QM/MM Calculations
Jan S. Frähmcke, Marius Wanko, Prasad Phatak, Maria Andrea Mroginski, Marcus Elstner
Journal Of Physical Chemistry B 114, 11338 - 11352 (2010)
Long-Distance Proton Transfer with a Break in the Bacteriorhodopsin Active Site
P. Phatak, J. S. Frähmcke, M. Wanko, M. Hoffmann, P. Strodel, J. Smith, S. Suhai, A.-N. Bondar, M. Elstner
Journal Of The American Chemical Society 131, 7064 - 7078 (2009)
A dynamic landscape from femtoseconds to minutes for electron solvation at ice-metal interfaces
U. Bovensiepen, C. Gahl, J. Stähler, M. Bockstedte, F. Baletto, S. Scandolo, X.-Y. Zhu, A. Rubio, M. Wolf
Journal Of Physical Chemistry C 113, 979 - 988 (2009)
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
D. Varsano, L.A. Espinosa Leal, X. Andrade, M.A.L. Marques, R. di Felice, A. Rubio
Physical Chemistry Chemical Physics 11, 4481 - 4489 (2009)
The challenge of predicting optical properties of biomolecules: what can we learn from time-dependent density-functional theory
A. Castro, M.A.L. Marques, D. Varsano, F. Sottile, A. Rubio
Comptes Rendus Physique 10, 469 - 490 (2009)
Absorption spectra of p-Nitrophenolate Anions in Vacuo and in Solution
M-B.S. Kirketerp, M.A. Petersen, M. Wanko, L.A. Espinosa Leal, H. Zettergren, F.M. Raymo, A. Rubio, M. Brøndsted Nielsen, S. Brøndsted Nielsen
Chemphyschem 10, 1207 - 1209 (2009)
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT 
N. Spallanzani, C. A. Rozzi, D. Varsano, T. Baruah, M. R. Pederson, F. Manghi, A. Rubio
Journal Of Physical Chemistry B 113, 5345 - 5349 (2009)
Fingerprints of bonding motifs in DNA duplexes of adenine and thymine revealed from circular dichroism: synchrotron radiation experiments and TDDFT calculations
L. Nielsen, A. Holm, D. Varsano, U. Kadhana, S. Hoffmann, R. Di Felice, A. Rubio, S. Nielsen
Journal Of Physical Chemistry B 113, 9614 - 9619 (2009)