Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer

Abstract

The solvent-mediated excited-state dynamics of the COOH-functionalized Fe-carbene photosensitizer [Fe(bmicp)2]2+ (bmicp = 2,6-bis(3-methyl-imidazole-1-ylidine)-4-carboxy-pyridine) is studied by time-dependent density functional theory, as well as classical and quantum dynamics simulations. We demonstrate the crucial role of the polar acetonitrile solvent in stabilizing the metal-to-ligand charge transfer (MLCT) states of the investigated molecule using the conductor polarizable continuum model. This leads to dynamics that avoid sub-ps back electron transfer to the metal and an exceptionally long-lived 1MLCT state that does not undergo sub-ps 1MLCT → 3MLCT intersystem crossing as it is energetically isolated. We identify two components of the excited-state solvent reorganization process: an initial rotation (~300 fs) and diffusional dynamics within the local cage surrounding the rotated solvent molecule (~2 ps). Lastly, it is found that the relaxation of the solvent only slightly affects the excited-state population dynamics of [Fe(bmicp)2]2+.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. Technical Univ. of Denmark, Lyngby (Denmark); Hungarian Academy of Sciences, Budapest (Hungary)
  2. Technical Univ. of Denmark, Lyngby (Denmark)
  3. Technical Univ. of Denmark, Lyngby (Denmark); Univ. of Ireland, Reykjavik (Ireland)
  4. Technical Univ. of Denmark, Lyngby (Denmark); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1503401
Grant/Contract Number:  
AC02-76SF00515; 609405; LP2013-59; 4002-00272; 8021-00347B
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 123; Journal Issue: 4; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Pápai, Mátyás, Abedi, Mostafa, Levi, Gianluca, Biasin, Elisa, Nielsen, Martin M., and Møller, Klaus B. Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer. United States: N. p., 2019. Web. doi:10.1021/acs.jpcc.8b10768.
Copy to clipboard
Pápai, Mátyás, Abedi, Mostafa, Levi, Gianluca, Biasin, Elisa, Nielsen, Martin M., & Møller, Klaus B. Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer. United States. https://doi.org/10.1021/acs.jpcc.8b10768
Copy to clipboard
Pápai, Mátyás, Abedi, Mostafa, Levi, Gianluca, Biasin, Elisa, Nielsen, Martin M., and Møller, Klaus B. Thu . "Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer". United States. https://doi.org/10.1021/acs.jpcc.8b10768. https://www.osti.gov/servlets/purl/1503401.
Copy to clipboard
@article{osti_1503401,
title = {Theoretical Evidence of Solvent-Mediated Excited-State Dynamics in a Functionalized Iron Sensitizer},
author = {Pápai, Mátyás and Abedi, Mostafa and Levi, Gianluca and Biasin, Elisa and Nielsen, Martin M. and Møller, Klaus B.},
abstractNote = {The solvent-mediated excited-state dynamics of the COOH-functionalized Fe-carbene photosensitizer [Fe(bmicp)2]2+ (bmicp = 2,6-bis(3-methyl-imidazole-1-ylidine)-4-carboxy-pyridine) is studied by time-dependent density functional theory, as well as classical and quantum dynamics simulations. We demonstrate the crucial role of the polar acetonitrile solvent in stabilizing the metal-to-ligand charge transfer (MLCT) states of the investigated molecule using the conductor polarizable continuum model. This leads to dynamics that avoid sub-ps back electron transfer to the metal and an exceptionally long-lived 1MLCT state that does not undergo sub-ps 1MLCT → 3MLCT intersystem crossing as it is energetically isolated. We identify two components of the excited-state solvent reorganization process: an initial rotation (~300 fs) and diffusional dynamics within the local cage surrounding the rotated solvent molecule (~2 ps). Lastly, it is found that the relaxation of the solvent only slightly affects the excited-state population dynamics of [Fe(bmicp)2]2+.},
doi = {10.1021/acs.jpcc.8b10768},
journal = {Journal of Physical Chemistry. C},
number = 4,
volume = 123,
place = {United States},
year = {2019},
month = {1}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.8b10768
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 8 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

A new record excited state 3 MLCT lifetime for metalorganic iron( ii ) complexes
journal, January 2016

  • Liu, Li; Duchanois, Thibaut; Etienne, Thibaud
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 18
  • DOI: 10.1039/C6CP01418F

Ab Initio Nonadiabatic Quantum Molecular Dynamics
journal, February 2018

ONIOM approach for non-adiabatic on-the-fly molecular dynamics demonstrated for the backbone controlled Dewar valence isomerization
journal, May 2012

  • Fingerhut, Benjamin P.; Oesterling, Sven; Haiser, Karin
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.4720090

Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
journal, December 2001

  • Reiher, Markus; Salomon, Oliver; Artur Hess, Bernd
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 1
  • DOI: 10.1007/s00214-001-0300-3

Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy) 3 ] 2+
journal, August 2017

Iron sensitizer converts light to electrons with 92% yield
journal, October 2015

  • Harlang, Tobias C. B.; Liu, Yizhu; Gordivska, Olga
  • Nature Chemistry, Vol. 7, Issue 11
  • DOI: 10.1038/nchem.2365

Tracking the picosecond deactivation dynamics of a photoexcited iron carbene complex by time-resolved X-ray scattering
journal, January 2018

  • Leshchev, Denis; Harlang, Tobias C. B.; Fredin, Lisa A.
  • Chemical Science, Vol. 9, Issue 2
  • DOI: 10.1039/C7SC02815F

Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations
journal, February 2018

  • Levi, Gianluca; Pápai, Mátyás; Henriksen, Niels E.
  • The Journal of Physical Chemistry C, Vol. 122, Issue 13
  • DOI: 10.1021/acs.jpcc.8b00301

Photophysics of a copper phenanthroline elucidated by trajectory and wavepacket-based quantum dynamics: a synergetic approach
journal, January 2017

  • Capano, G.; Penfold, T. J.; Chergui, M.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 30
  • DOI: 10.1039/C7CP00436B

Chemistry with ADF
journal, January 2001

  • te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.
  • Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967
  • DOI: 10.1002/jcc.1056

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
journal, January 1993

The Nose–Hoover thermostat
journal, October 1985

  • Evans, D. J.; Holian, B. L.
  • The Journal of Chemical Physics, Vol. 83, Issue 8
  • DOI: 10.1063/1.449071

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
journal, August 2006

  • Improta, Roberto; Barone, Vincenzo; Scalmani, Giovanni
  • The Journal of Chemical Physics, Vol. 125, Issue 5
  • DOI: 10.1063/1.2222364

Conservation of vibrational coherence in ultrafast electronic relaxation: The case of diplatinum complexes in solution
journal, September 2017

Comparison of Different Three-site Interaction Potentials for Liquid Acetonitrile
journal, April 2001

Effect of tert -Butyl Functionalization on the Photoexcited Decay of a Fe(II)- N -Heterocyclic Carbene Complex
journal, July 2016

  • Pápai, Mátyás; Penfold, Thomas J.; Møller, Klaus B.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 31
  • DOI: 10.1021/acs.jpcc.6b05023

Solvent control of charge transfer excited state relaxation pathways in [Fe(2,2′-bipyridine)(CN) 4 ] 2−
journal, January 2018

  • Kjær, Kasper S.; Kunnus, Kristjan; Harlang, Tobias C. B.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 6
  • DOI: 10.1039/C7CP07838B

Ultrafast Photophysics of Transition Metal Complexes
journal, February 2015

  • Chergui, Majed
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500358q

Atomistic characterization of the active-site solvation dynamics of a model photocatalyst
journal, November 2016

  • van Driel, Tim B.; Kjær, Kasper S.; Hartsock, Robert W.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13678

Towards longer-lived metal-to-ligand charge transfer states of iron(ii) complexes: an N-heterocyclic carbene approach
journal, January 2013

  • Liu, Yizhu; Harlang, Tobias; Canton, Sophie E.
  • Chemical Communications, Vol. 49, Issue 57
  • DOI: 10.1039/c3cc43833c

Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water
journal, November 2011

Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models
journal, February 2018

  • De Vetta, Martina; Menger, Maximilian F. S. J.; Nogueira, Juan J.
  • The Journal of Physical Chemistry B, Vol. 122, Issue 11
  • DOI: 10.1021/acs.jpcb.7b12560

Mixed Quantum/Classical Method for Nonadiabatic Quantum Dynamics in Explicit Solvent Models: The ππ */nπ* Decay of Thymine in Water as a Test Case
journal, January 2018

  • Cerezo, Javier; Liu, Yanli; Lin, Na
  • Journal of Chemical Theory and Computation, Vol. 14, Issue 2
  • DOI: 10.1021/acs.jctc.7b01015

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
journal, April 1990

  • Breneman, Curt M.; Wiberg, Kenneth B.
  • Journal of Computational Chemistry, Vol. 11, Issue 3
  • DOI: 10.1002/jcc.540110311

Fe N -Heterocyclic Carbene Complexes as Promising Photosensitizers
journal, July 2016

Light-induced spin crossover in Fe(II)-based complexes: The full photocycle unraveled by ultrafast optical and X-ray spectroscopies
journal, November 2010

  • Cannizzo, A.; Milne, C. J.; Consani, C.
  • Coordination Chemistry Reviews, Vol. 254, Issue 21-22
  • DOI: 10.1016/j.ccr.2009.12.007

Reading and writing single-atom magnets
journal, March 2017

  • Natterer, Fabian D.; Yang, Kai; Paul, William
  • Nature, Vol. 543, Issue 7644
  • DOI: 10.1038/nature21371

The multi-configurational time-dependent Hartree approach
journal, January 1990

Ultrafast Nonadiabatic Dynamics of [Fe II (bpy) 3 ] 2+ in Solution
journal, July 2007

  • Gawelda, Wojciech; Cannizzo, Andrea; Pham, Van-Thai
  • Journal of the American Chemical Society, Vol. 129, Issue 26
  • DOI: 10.1021/ja070454x

Molecular and Interfacial Calculations of Iron(II) Light Harvesters
journal, March 2016

  • Fredin, Lisa A.; Wärnmark, Kenneth; Sundström, Villy
  • ChemSusChem, Vol. 9, Issue 7
  • DOI: 10.1002/cssc.201600062

High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics
journal, May 2016

  • Pápai, Mátyás; Vankó, György; Rozgonyi, Tamás
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 11
  • DOI: 10.1021/acs.jpclett.6b00711

Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods
journal, January 2019

  • Abedi, Mostafa; Levi, Gianluca; Zederkof, Diana B.
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 7
  • DOI: 10.1039/C8CP06567E

Hydrogen from photo-catalytic water splitting process: A review
journal, March 2015

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

Ultrafast Excited-State Dynamics of Copper(I) Complexes
journal, February 2015

  • Iwamura, Munetaka; Takeuchi, Satoshi; Tahara, Tahei
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500353h

The ultrafast X-ray spectroscopic revolution in chemical dynamics
journal, May 2018

  • Kraus, Peter M.; Zürch, Michael; Cushing, Scott K.
  • Nature Reviews Chemistry, Vol. 2, Issue 6
  • DOI: 10.1038/s41570-018-0008-8

Multimode vibronic coupling effects in molecules
journal, March 1981

  • Cederbaum, L. S.; Köppel, H.; Domcke, W.
  • International Journal of Quantum Chemistry, Vol. 20, Issue S15
  • DOI: 10.1002/qua.560200828

A Multiple-Time-Step Molecular Dynamics Algorithm for Macromolecules
journal, July 1994

  • Humphreys, Darryl D.; Friesner, Richard A.; Berne, Bruce J.
  • The Journal of Physical Chemistry, Vol. 98, Issue 27
  • DOI: 10.1021/j100078a035

Molecular dynamics with coupling to an external bath
journal, October 1984

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448118

A Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)–Phenanthroline
journal, October 2014

  • Capano, G.; Chergui, M.; Rothlisberger, U.
  • The Journal of Physical Chemistry A, Vol. 118, Issue 42
  • DOI: 10.1021/jp509728m

Computational Photophysics in the Presence of an Environment
journal, April 2018

Spin-Vibronic Quantum Dynamics for Ultrafast Excited-State Processes
journal, February 2015

  • Eng, Julien; Gourlaouen, Christophe; Gindensperger, Etienne
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500369r

Laser Femtochemistry
journal, December 1988

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
journal, March 1998

  • Barone, Vincenzo; Cossi, Maurizio
  • The Journal of Physical Chemistry A, Vol. 102, Issue 11
  • DOI: 10.1021/jp9716997

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments
journal, February 2015

  • Tavernelli, Ivano
  • Accounts of Chemical Research, Vol. 48, Issue 3
  • DOI: 10.1021/ar500357y

Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation
journal, May 1993

  • Aguilar, M. A.; Olivares del Valle, F. J.; Tomasi, J.
  • The Journal of Chemical Physics, Vol. 98, Issue 9
  • DOI: 10.1063/1.464728

Ligand substitution and conformational effects on the ultrafast luminescent decay of [Re(CO) 3 (phen)(L)] + (L = imidazole, pyridine): non-adiabatic quantum dynamics
journal, January 2018

  • Fumanal, M.; Gindensperger, E.; Daniel, C.
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 2
  • DOI: 10.1039/C7CP07540E

Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2′-bipyridine) 3 ] 2+
journal, November 2013

  • Sousa, Carmen; de Graaf, Coen; Rudavskyi, Andrii
  • Chemistry - A European Journal, Vol. 19, Issue 51
  • DOI: 10.1002/chem.201302992

Vibrational coherence transfer in the ultrafast intersystem crossing of a diplatinum complex in solution
journal, June 2018

  • Monni, Roberto; Capano, Gloria; Auböck, Gerald
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 28
  • DOI: 10.1073/pnas.1719899115

Spin-Vibronic Mechanism for Intersystem Crossing
journal, March 2018

Photocatalytic Water Splitting: Recent Progress and Future Challenges
journal, September 2010

  • Maeda, Kazuhiko; Domen, Kazunari
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 18, p. 2655-2661
  • DOI: 10.1021/jz1007966

Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
journal, April 2018

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions
journal, December 2012

  • Pápai, Mátyás; Vankó, György; de Graaf, Coen
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300932n

Ultrafast Excited-State Decays in [Re(CO) 3 (N,N)(L)] n + : Nonadiabatic Quantum Dynamics
journal, February 2017

  • Fumanal, Maria; Gindensperger, Etienne; Daniel, Chantal
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 3
  • DOI: 10.1021/acs.jctc.6b01203

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
journal, April 1994

  • Schäfer, Ansgar; Huber, Christian; Ahlrichs, Reinhart
  • The Journal of Chemical Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.467146

An Iron-Based Photosensitizer with Extended Excited-State Lifetime: Photophysical and Photovoltaic Properties: An Iron-Based Photosensitizer with Extended Excited-State Lifetime
journal, April 2015

  • Duchanois, Thibaut; Etienne, Thibaud; Cebrián, Cristina
  • European Journal of Inorganic Chemistry, Vol. 2015, Issue 14
  • DOI: 10.1002/ejic.201500142

Relativistic regular two‐component Hamiltonians
journal, September 1993

  • Lenthe, E. van; Baerends, E. J.; Snijders, J. G.
  • The Journal of Chemical Physics, Vol. 99, Issue 6
  • DOI: 10.1063/1.466059

Recent Progress in Ultrafast X-ray Diffraction
journal, April 2006

Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex
journal, July 2005

  • Lawson Daku, Latévi Max; Vargas, Alfredo; Hauser, Andreas
  • ChemPhysChem, Vol. 6, Issue 7
  • DOI: 10.1002/cphc.200400584

Spin-Transition Polymers: From Molecular Materials Toward Memory Devices
journal, January 1998

Photochemical Conversion of Solar Energy
journal, February 2008

  • Balzani, Vincenzo; Credi, Alberto; Venturi, Margherita
  • ChemSusChem, Vol. 1, Issue 1-2
  • DOI: 10.1002/cssc.200700087

Time-dependent density functional theory for molecules in liquid solutions
journal, September 2001

  • Cossi, Maurizio; Barone, Vincenzo
  • The Journal of Chemical Physics, Vol. 115, Issue 10
  • DOI: 10.1063/1.1394921

Vibrational Relaxation and Intersystem Crossing of Binuclear Metal Complexes in Solution
journal, January 2011

  • van der Veen, Renske M.; Cannizzo, Andrea; van Mourik, Frank
  • Journal of the American Chemical Society, Vol. 133, Issue 2
  • DOI: 10.1021/ja106769w

Ultrafast Electron Diffraction (UED): A New Development for the 4D Determination of Transient Molecular Structures
journal, June 2003

  • Srinivasan, Ramesh; Lobastov, Vladimir A.; Ruan, Chong-Yu
  • Helvetica Chimica Acta, Vol. 86, Issue 6
  • DOI: 10.1002/hlca.200390147

Semiclassical simulation of photochemical reactions in condensed phase
journal, February 2003

  • Persico, Maurizio; Granucci, Giovanni; Inglese, Silvia
  • Journal of Molecular Structure: THEOCHEM, Vol. 621, Issue 1-2
  • DOI: 10.1016/S0166-1280(02)00540-7

Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters
conference, January 2006

  • Bowers, Kevin J.; Sacerdoti, Federico D.; Salmon, John K.
  • Proceedings of the 2006 ACM/IEEE conference on Supercomputing - SC '06
  • DOI: 10.1145/1188455.1188544
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
    journal, October 2019

    • Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
    • Angewandte Chemie, Vol. 132, Issue 1
    • DOI: 10.1002/ange.201908065

    The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
    journal, May 2008

    • Malmqvist, Per Åke; Pierloot, Kristine; Shahi, Abdul Rehaman Moughal
    • The Journal of Chemical Physics, Vol. 128, Issue 20
    • DOI: 10.1063/1.2920188

    Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
    journal, January 2020

    • Kunnus, Kristjan; Vacher, Morgane; Harlang, Tobias C. B.
    • Nature Communications, Vol. 11, Issue 1
    • DOI: 10.1038/s41467-020-14468-w

    Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
    journal, May 2019

    • Francés‐Monerris, Antonio; Gros, Philippe C.; Assfeld, Xavier
    • ChemPhotoChem, Vol. 3, Issue 9
    • DOI: 10.1002/cptc.201900100

    Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics
    journal, September 2019

    • Pápai, Mátyás; Rozgonyi, Tamás; Penfold, Thomas J.
    • The Journal of Chemical Physics, Vol. 151, Issue 10
    • DOI: 10.1063/1.5115204

    Excited-state solvation structure of transition metal complexes from molecular dynamics simulations and assessment of partial atomic charge methods
    journal, January 2019

    • Abedi, Mostafa; Levi, Gianluca; Zederkof, Diana B.
    • Physical Chemistry Chemical Physics, Vol. 21, Issue 7
    • DOI: 10.1039/c8cp06567e

    Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
    journal, January 2020

    • Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
    • Angewandte Chemie International Edition, Vol. 59, Issue 1
    • DOI: 10.1002/anie.201908065

    Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering
    text, January 2020

    • Kunnus, Kristjan; Vacher, Morgane; Harlang, Tobias C. B.
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2021-00565

    Hot Branching Dynamics in a Light‐Harvesting Iron Carbene Complex Revealed by Ultrafast X‐ray Emission Spectroscopy
    text, January 2020

    • Tatsuno, Hideyuki; Kjær, Kasper S.; Kunnus, Kristjan
    • Deutsches Elektronen-Synchrotron, DESY, Hamburg
    • DOI: 10.3204/pubdb-2021-00416
      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: