Zobrazeno 1 - 10 of 21 pro vyhledávání: '"Johannes Ehrmaier"'
1
PySurf
Autor: Johannes Ehrmaier, Maximilian F. S. J. Menger, Shirin Faraji
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 16(12), 7681-7689. AMER CHEMICAL SOC
The greatest restriction to the theoretical study of the dynamics of photoinduced processes is computationally expensive electronic structure calculations. Machine learning algorithms have the potential to reduce the number of these computations sign
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20ae6abcd916c7ad6f9eb690624ba913
https://doi.org/10.1021/acs.jctc.0c00825
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2
Molecular Design of Heptazine-Based Photocatalysts: Effect of Substituents on Photocatalytic Efficiency and Photostability
Autor: Andrzej L. Sobolewski, Wolfgang Domcke, Emily J. Rabe, Xiang Huang, Cody W. Schlenker, Kathryn L. Corp, Johannes Ehrmaier
Publikováno v: The Journal of Physical Chemistry A. 124:3698-3710
Recently, a derivative of the heptazine (tris-triazine) molecule, trianisole-heptazine (TAHz), was synthesized and was shown to catalyze the oxidation of water to hydroxyl radicals under 365 nm LED light in a homogeneous reaction (E. J. Rabe et al.,
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43db3ae8586818d23192458e9a46afc1
https://doi.org/10.1021/acs.jpca.0c00488
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3
Time-Resolved Photoelectron Spectroscopy Studies of Isoxazole and Oxazole
Autor: Tony Hansson, Gareth W. Richings, Johannes Ehrmaier, Ting Geng, Graham A. Worth, Oliver Schalk, Richard D. Thomas
Publikováno v: The Journal of Physical Chemistry. a
The excited state relaxation pathways of isoxazole and oxazole upon excitation with UV-light were investigated by nonadiabatic ab initio dynamics simulations and time-resolved photoelectron spectroscopy. Excitation of the bright ππ*-state of isoxaz
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bb4929f82e3546c6d0d062c21af17630
https://doi.org/10.1021/acs.jpca.9b11788
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4
Control of Excited-State Proton-Coupled Electron Transfer by Ultrafast Pump-Push-Probe Spectroscopy in Heptazine-Phenol Complexes: Implications for Photochemical Water Oxidation
Autor: Andrzej L. Sobolewski, Wolfgang Domcke, Johannes Ehrmaier, Emily J. Rabe, Kathryn L. Corp, Xiang Huang, Mitchell E. Kaiser, Cody W. Schlenker
Publikováno v: The Journal of Physical Chemistry C. 124:9151-9160
We demonstrate chemical tuning and laser-driven control of intermolecular H atom abstraction from protic solvent molecules. Using multipulse ultrafast pump-push-probe transient absorption (TA) spec...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::826a4b20ebc07016fc395af0071fceaf
https://doi.org/10.1021/acs.jpcc.0c00415
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5
Barrierless Heptazine-Driven Excited State Proton-Coupled Electron Transfer: Implications for Controlling Photochemistry of Carbon Nitrides and Aza-Arenes
Autor: Wolfgang Domcke, Johannes Ehrmaier, Cody W. Schlenker, Kathryn L. Corp, Andrzej L. Sobolewski, Emily J. Rabe, Sabrina L. Estes, Ryan G. Flores, Xiang Huang
Publikováno v: The Journal of Physical Chemistry C. 123:29580-29588
To inform prospective design rules for controlling aza-arene photochemistry, we studied hydrogen-bonded complexes of 2,5,8-tris(4-methoxyphenyl)-1,3,4,6,7,9,9b-heptaazaphenalene (TAHz), a molecular...
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a07221b999476c308f4c2c0aaa6c3bf6
https://doi.org/10.1021/acs.jpcc.9b08842
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6
Mechanisms of photoreactivity in hydrogen-bonded adenine–H2O complexes
Autor: Johannes Ehrmaier, Xiuxiu Wu, Andrzej L. Sobolewski, Wolfgang Domcke, Tolga N. V. Karsili
Publikováno v: Physical Chemistry Chemical Physics. 21:14238-14249
The mechanisms of photoinduced reactions of adenine with water molecules in hydrogen-bonded adenine-water complexes were investigated with ab initio wave-function-based electronic-structure calculations. Two excited-state electron/proton transfer rea
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b9f757679aba4ac396458c96cfe48a05
https://doi.org/10.1039/c8cp05305g
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7
Photoinduced water oxidation in pyrimidine-water clusters: a combined experimental and theoretical study
Autor: Claude Dedonder-Lardeux, Weiwei Xie, Johannes Ehrmaier, Wolfgang Domcke, Juan-Pablo Aranguren, Xiang Huang, Andrzej L. Sobolewski, Christophe Jouvet, Jennifer A. Noble
Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2020, 22, pp.12502-12514. ⟨10.1039/D0CP01562H⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.12502-12514. ⟨10.1039/D0CP01562H⟩
International audience; The photocatalytic oxidation of water with molecular or polymeric N-heterocyclic chromophores is a topic of high current interest in the context of artificial photosynthesis, that is, the conversion of solar energy to clean fu
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7250014e2b0f434c0feb170ddf8b9445
https://pubmed.ncbi.nlm.nih.gov/32452507
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8
Photoinduced hydrogen-transfer reactions in pyridine-water clusters: Insights from excited-state electronic-structure calculations
Autor: Xiuxiu Wu, Wolfgang Domcke, Weiwei Xie, Johannes Ehrmaier, Chenwei Jiang, Andrzej L. Sobolewski, Xiaojuan Pang
Publikováno v: Chemical Physics. 515:550-556
Recent experiments have shown that photoexcited pyridine can abstract a hydrogen atom from a water molecule in pyridine-water clusters containing at least four water molecules. To explain these findings, we explored the electron-driven proton-transfe
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::cf47bf9cab9431fd4ab13c5d4c370832
https://doi.org/10.1016/j.chemphys.2018.09.004
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10
Mechanism of photocatalytic water splitting with triazine-based carbon nitrides: insights from ab initio calculations for the triazine–water complex
Autor: Johannes Ehrmaier, Wolfgang Domcke, Mikołaj J. Janicki, Andrzej L. Sobolewski
Publikováno v: Physical Chemistry Chemical Physics. 20:14420-14430
Polymeric carbon-nitride materials consisting of triazine or heptazine units have recently attracted vast interest as photocatalysts for water splitting with visible light. Adopting the hydrogen-bonded triazine-water complex as a model system, we exp
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b0f7edeedb9cf39ad659e424a7e8510
https://doi.org/10.1039/c8cp01998c
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