Marius Wanko
Marius Wanko
Postdoc Juan de la Cierva Fellow, University of the Basque Country
Verifierad e-postadress på ehu.es
TitelCiteras avÅr
Calculating absorption shifts for retinal proteins: computational challenges
M Wanko, M Hoffmann, P Strodel, A Koslowski, W Thiel, F Neese, ...
The Journal of Physical Chemistry B 109 (8), 3606-3615, 2005
2522005
Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II
M Hoffmann, M Wanko, P Strodel, PH König, T Frauenheim, K Schulten, ...
Journal of the American Chemical Society 128 (33), 10808-10818, 2006
2052006
Confined linear carbon chains as a route to bulk carbyne
L Shi, P Rohringer, K Suenaga, Y Niimi, J Kotakoski, JC Meyer, H Peterlik, ...
Nature materials 15 (6), 634-639, 2016
1792016
A global investigation of excited state surfaces within time-dependent density-functional response theory
M Wanko, M Garavelli, F Bernardi, TA Niehaus, T Frauenheim, M Elstner
The Journal of chemical physics 120 (4), 1674-1692, 2004
1772004
Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II
M Wanko, M Hoffmann, T Frauenheim, M Elstner
The Journal of Physical Chemistry B 112 (37), 11462-11467, 2008
642008
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base
TW Keal, M Wanko, W Thiel
Theoretical Chemistry Accounts 123 (1-2), 145-156, 2009
522009
The protonation state of Glu181 in rhodopsin revisited: interpretation of experimental data on the basis of QM/MM calculations
JS Frähmcke, M Wanko, P Phatak, MA Mroginski, M Elstner
The Journal of Physical Chemistry B 114 (34), 11338-11352, 2010
512010
Computational photochemistry of retinal proteins
M Wanko, M Hoffmann, T Frauenheim, M Elstner
Journal of computer-aided molecular design 20 (7-8), 511-518, 2006
502006
Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins
M Wanko, M Hoffmann, J Frähmcke, T Frauenheim, M Elstner
The Journal of Physical Chemistry B 112 (37), 11468-11478, 2008
452008
Physical origin of transient negative capacitance in a ferroelectric capacitor
SC Chang, UE Avci, DE Nikonov, S Manipatruni, IA Young
Physical Review Applied 9 (1), 014010, 2018
40*2018
Analytical excited state forces for the time‐dependent density‐functional tight‐binding method
D Heringer, TA Niehaus, M Wanko, T Frauenheim
Journal of computational chemistry 28 (16), 2589-2601, 2007
372007
Absorption Spectra of 4‐Nitrophenolate Ions Measured in Vacuo and in Solution
MB Suhr Kirketerp, M Åxman Petersen, M Wanko, ...
ChemPhysChem 10 (8), 1207-1209, 2009
362009
Long-distance proton transfer with a break in the bacteriorhodopsin active site
P Phatak, JS Frähmcke, M Wanko, M Hoffmann, P Strodel, JC Smith, ...
Journal of the American Chemical Society 131 (20), 7064-7078, 2009
302009
Excited states of the green fluorescent protein chromophore: Performance of ab initio and semi‐empirical methods
M Wanko, P García‐Risueño, A Rubio
physica status solidi (b) 249 (2), 392-400, 2012
282012
Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne
L Shi, P Rohringer, M Wanko, A Rubio, S Waßerroth, S Reich, S Cambré, ...
Physical Review Materials 1 (7), 075601, 2017
262017
Polyyne electronic and vibrational properties under environmental interactions
M Wanko, S Cahangirov, L Shi, P Rohringer, ZJ Lapin, L Novotny, P Ayala, ...
Physical Review B 94 (19), 195422, 2016
212016
Substitution effects on the absorption spectra of nitrophenolate isomers
M Wanko, J Houmøller, K Støchkel, MBS Kirketerp, MÅ Petersen, ...
Physical Chemistry Chemical Physics 14 (37), 12905-12911, 2012
182012
Spectroscopic Characterization of Solvent‐Mediated Folding in Dicarboxylate Dianions
T Wende, M Wanko, L Jiang, G Meijer, KR Asmis, A Rubio
Angewandte Chemie International Edition 50 (16), 3807-3810, 2011
172011
On the Effect of a Single Solvent Molecule on the Charge-Transfer Band of a Donor–Acceptor Anion
J Houmøller, M Wanko, K Støchkel, A Rubio, S Brøndsted Nielsen
Journal of the American Chemical Society 135 (18), 6818-6821, 2013
152013
Building a model of the blue cone pigment based on the wild type rhodopsin structure with QM/MM methods
JS Frähmcke, M Wanko, M Elstner
The Journal of Physical Chemistry B 116 (10), 3313-3321, 2012
142012
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Artiklar 1–20