Zobrazeno 1 - 10 of 32 pro vyhledávání: '"Marius Wanko"'
1
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes
Autor: Julian J. Kranz, Beatrix M. Bold, Philipp M. Dohmen, Sayan Maity, Monja Sokolov, Marius Wanko, Ulrich Kleinekathöfer, Sebastian Höfener, Marcus Elstner
Publikováno v: Physical chemistry, chemical physics, 22 (19), 10500-10518
The chromophores of rhodopsins (Rh) and light-harvesting (LH) complexes still represent a major challenge for a quantum chemical description due to their size and complex electronic structure. Since gradient corrected and hybrid density functional ap
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a15ab3b372c8854ff30063f091b41f94
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2
Far red fluorescent proteins: Where is the limit of the Acylimine Chromophore?
Autor: Marco Marazzi, Victor Moron, Marius Wanko
Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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The search for new near-infrared probes for fluorescence imaging applications is a rapidly growing field of research. Monomeric fluorescent proteins that autocatalyze their chromophore are the most versatile markers for in vivo applications, but the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed5aefadd73a835db034aeec28e9550a
http://hdl.handle.net/10261/203524
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3
Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne
Autor: Thomas Pichler, Paola Ayala, Wim Wenseleers, Philip Rohringer, Lei Shi, Marius Wanko, Angel Rubio, Sofie Cambré, Sören Waßerroth, Stephanie Reich
Publikováno v: Physical Review Materials
Physical review materials
Ultra long linear carbon chains of more than 6000 carbon atoms have recently been synthesized within double-walled carbon nanotubes, and they show a promising new route to one--atom--wide semiconductors with a direct band gap. Theoretical studies pre
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4
Cross-Conjugation vs. Linear Conjugation in Donor-Bridge-Acceptor Nitrophenol Chromophores
Autor: Marius Wanko, Steen Brøndsted Nielsen, Andrew D. Bond, Mogens Brøndsted Nielsen, Angel Rubio, Eduardo Antonio Della Pia, Sean D. Thomsen, Mikkel A. Christensen, Jørgen Houmøller
Publikováno v: European Journal of Organic Chemistry. 2014:2044-2052
The influence of cross-conjugation vs. linear conjugation on the electronic communication between donor and acceptor groups in phenol(ate)–bridge–nitrobenzene chromophores was investigated by solution and gas-phase absorption spectroscopy, fluore
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c3b406fd68d5b33f7e91754887f461ba
https://doi.org/10.1002/ejoc.201301642
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5
Polyyne electronic and vibrational properties under environmental interactions
Autor: Thomas Pichler, Marius Wanko, Philip Rohringer, Lei Shi, Lukas Novotny, Zachary J. Lapin, Paola Ayala, Angel Rubio, S. Cahangirov
Publikováno v: Physical Review B
Digital.CSIC. Repositorio Institucional del CSIC
instname
Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
Recently the novel system of linear carbon chains inside double-walled carbon nanotubes has extended the length of sp1 hybridized carbon chains from 44 to thousands of atoms [Shi et al., Nat. Mater. 15, 634 (2016)]. The optoelectronic properties of t
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7
The Protonation State of Glu181 in Rhodopsin Revisited: Interpretation of Experimental Data on the Basis of QM/MM Calculations
Autor: Prasad Phatak, Marius Wanko, Marcus Elstner, Jan S. Frähmcke, Maria Andrea Mroginski
Publikováno v: The Journal of Physical Chemistry B. 114:11338-11352
The structure and spectroscopy of rhodopsin have been intensely studied in the past decade both experimentally and theoretically; however, important issues still remain unresolved. Of central interest is the protonation state of Glu181, where controv
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e707816de7e873eac4f058809262da51
https://doi.org/10.1021/jp104537w
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8
Effect of a Single Water Molecule on the Electronic Absorption by o- and p-Nitrophenolate: A Shift to the Red or to the Blue?
Autor: Angel Rubio, Jørgen Houmøller, Marius Wanko, Steen Brøndsted Nielsen
Publikováno v: Houmøller, J, Wanko, M, Rubio, A & Nielsen, S B 2015, ' Effect of a Single Water Molecule on the Electronic Absorption by o-and p-Nitrophenolate : A Shift to the Red or to the Blue? ', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 119, no. 47, pp. 11498-503 . https://doi.org/10.1021/acs.jpca.5b08634
The journal of physical chemistry / A 119(47), 11498-11503 (2015). doi:10.1021/acs.jpca.5b08634
The Journal of Physical Chemistry A
Digital.CSIC. Repositorio Institucional del CSIC
instname
Many photoactive biomolecules are anions and exhibit ππ∗ optical transitions but with a degree of charge transfer (CT) character determined by the local environment. The phenolate moiety is a common structural motif among biochromophores and lumi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bb05368aa2d62d4877f218f0360304f
https://pubmed.ncbi.nlm.nih.gov/26549521
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9
Confined linear carbon chains: A route to bulk carbyne
Autor: Lei Shi, Philip Rohringer, Kazu Suenaga, Yoshiko Niimi, Jani Kotakoski, Jannik C. Meyer, Herwig Peterlik, Marius Wanko, Seymur Cahangirov, Angel Rubio, Zachary J. Lapin, Lukas Novotny, Paola Ayala, Thomas Pichler
Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
instname
Nature Materials
Digital.CSIC: Repositorio Institucional del CSIC
Consejo Superior de Investigaciones Científicas (CSIC)
Strong chemical activity and extreme instability in ambient conditions characterize carbyne, an infinite sp1 hybridized carbon chain. As a result, much less has been explored about carbyne as compared to other carbon allotropes such as fullerenes, na
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10
Computational photochemistry of retinal proteins
Autor: Thomas Frauenheim, Marius Wanko, Michael Hoffmann, Marcus Elstner
Publikováno v: Journal of Computer-Aided Molecular Design. 20:511-518
High spectral tunability and quantum yield are the striking features of rhodopsin photochemistry. They rely on a strong and complex interaction of their chromophore, the protonated Schiff base of retinal, with its protein environment. In this article
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa7e81b498c4b0a2d876f82c6bc346ef
https://doi.org/10.1007/s10822-006-9069-8
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