Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

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Theoretical and spectroscopic investigation of the photochemistry of supramolecular photocatalysts for hydrogen generation

2014/14/M/ST4/00083

Keywords:

supramolecular photocatalysts quantum chemistry calculations resonance Raman spectroscopy

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_7: Electrochemistry, microfluidics in chemistry, sensors
  • ST4_17: Chemical reactions: mechanisms, thermodynamics, kinetics

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Politechnika Gdańska, Wydział Fizyki Technicznej i Matematyki Stosowanej

woj. pomorskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

dr hab. Julien Guthmuller 

Number of co-investigators in the project: 6

Call: HARMONIA 6 - announced on 2014-06-16

Amount awarded: 290 940 PLN

Project start date (Y-m-d): 2015-10-01

Project end date (Y-m-d): 2018-09-30

Project duration:: 36 months (the same as in the proposal)

Project status: Project settled

Information in the final report

  • Publication in academic press/journals (10)
  1. The role of Herzberg-Teller effects on the resonance Raman spectrum of trans-porphycene investigated by time dependent density functional theory
    Authors:
    J. Guthmuller
    Academic press:
    The Journal of Chemical Physics (rok: 2018, tom: 148, strony: 124107), Wydawca: American Institute of Physics (AIP)
    Status:
    Published
    DOI:
    10.1063/1.5023653 - link to the publication
  2. CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
    Authors:
    M. Braumüller, M. Staniszewska, J. Guthmuller, and S. Rau
    Academic press:
    European Journal of Inorganic Chemistry (rok: 2016, tom: 2016, strony: 4958-4963), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/ejic.201600964 - link to the publication
  3. Comparison of simplified sum-over-state expressions to calculate resonance Raman intensities including Franck-Condon and Herzberg-Teller effects
    Authors:
    J. Guthmuller
    Academic press:
    The Journal of Chemical Physics (rok: 2016, tom: 144, strony: 64106), Wydawca: American Institute of Physics (AIP)
    Status:
    Published
    DOI:
    10.1063/1.4941449 - link to the publication
  4. Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
    Authors:
    M. Staniszewska, S. Kupfer, M. Łabuda, and J. Guthmuller
    Academic press:
    Journal of Chemical Theory and Computation (rok: 2017, tom: 13, strony: 1263-1274), Wydawca: American Chemical Society (ACS)
    Status:
    Published
    DOI:
    10.1021/acs.jctc.6b00966 - link to the publication
  5. Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
    Authors:
    M. Staniszewska, S. Kupfer, and J. Guthmuller
    Academic press:
    The Journal of Physical Chemistry C (rok: 2019, tom: 123, strony: 16003-16013), Wydawca: American Chemical Society (ACS)
    Status:
    Published
    DOI:
    10.1021/acs.jpcc.9b03621 - link to the publication
  6. Synthesis and characterization of ruthenium and rhenium dyes with phosphonate anchoring groups
    Authors:
    M. Braumüller, M. Schulz, M. Staniszewska, D. Sorsche, M. Wunderlin, J. Popp, J. Guthmuller, B. Dietzek, and S. Rau
    Academic press:
    Dalton Transactions (rok: 2016, tom: 45, strony: 9216-9228), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6dt01047d - link to the publication
  7. Theoretical investigation of the electron-transfer dynamics and photodegradation pathways in a hydrogen-evolving ruthenium-palladium photocatalyst
    Authors:
    M. Staniszewska, S. Kupfer, and J. Guthmuller
    Academic press:
    Chemistry A European Journal (rok: 2018, tom: 24, strony: 11166-11176), Wydawca: Wiley
    Status:
    Published
    DOI:
    10.1002/chem.201801698 - link to the publication
  8. Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory
    Authors:
    M. Martynow, S. Kupfer, S. Rau, and J. Guthmuller
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2019, tom: 21, strony: 9052-9060), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c9cp00335e - link to the publication
  9. Synthesis and Hydrogen Evolving Catalysis of a Panchromatic Photochemical-Molecular Device
    Authors:
    J. Habermehl, D. Nauroozi, M. Martynow, Y. E. Vilk, R. Beranek, J. Guthmuller, and S. Rau
    Academic press:
    Sustainable Energy Fuels (rok: 2019, tom: xx, strony: 45297), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c9se00304e - link to the publication
  10. pi-Stacking attraction vs. electrostatic repulsion: competing supramolecular interactions in a tpphz-bridged Ru(II)/Au(III) complex
    Authors:
    D. Sorsche, M. Schaub, F. W. Heinemann, J. Habermehl, S. Kuhri, D. Guldi, J. Guthmuller, and S. Rau
    Academic press:
    Dalton Transactions (rok: 2016, tom: 45, strony: 12846-12853), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c6dt01643j - link to the publication

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