• Kemitorvet, 206, 226

    2800 Kgs. Lyngby

    Denmark

20122020

Research output per year

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Research Output

  • 30 Journal article
2012

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

Pápai, M. I., Vanko, G., de Graaf, C. & Rozgonyi, T., 2012, In : Journal of Chemical Theory and Computation. 9, 1, p. 509-519 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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82 Downloads (Pure)
2013

On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory

Pápai, M. I. & Vanko, G., 2013, In : Journal of Chemical Theory and Computation. 9, 11, p. 5004-5020 17 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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96 Downloads (Pure)

On the sensitivity of hard X-ray spectroscopies to the chemical state of Br

Bordage, A., Pápai, M. I., Sas, N. S., Szlachetko, J., Nachtegaal, M. & Vanko, G., 2013, In : Physical Chemistry Chemical Physics. 15, 26, p. 11088-11098 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts

Canton, S. E., Zhang, X., Zhang, J., Brandt van Driel, T., Kjaer, K. S., Haldrup, M. K., Chabera, P., Harlang, T., Suarez-Alcantara, K., Liu, Y., Pérez, J., Bordage, A., Pápai, M. I., Vankó, G., Jennings, G., Kurtz, C. A., Rovezzi, M., Glatzel, P., Smolentsev, G., Uhlig, J. & 11 others, Dohn, A. O., Christensen, M., Galler, A., Gawelda, W., Bressler, C., Lemke, H. T., Møller, K. B., Nielsen, M. M., Lomoth, R., Wärnmark, K. & Sundström, V., 2013, In : The Journal of Physical Chemistry Letters. 4, 11, p. 1972-1976

Research output: Contribution to journalJournal articleResearchpeer-review

1 Downloads (Pure)
2014

Exceptional Excited-State Lifetime of an Iron(II)-N-Heterocyclic Carbene Complex Explained

Fredin, L. A., Pápai, M. I., Rozsalyi, E., Vanko, G., Wärnmark, K., Sundström, V. & Persson, P., 2014, In : The Journal of Physical Chemistry Letters. 5, 12, p. 2066-2071 6 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Ferromagnetic Coupling in an Fe[C(SiMe3)(3)](2)/Ferrihydrite Hetero-Mixture Molecular Magnet: Ferromagnetic Coupling in Fe[C(SiMe3)3]2/Ferrihydrite

Kuzmann, E., Zoppellaro, G., Pechousek, J., Cuda, J., Klencsar, Z., Homonnay, Z., Tucek, J., Szalay, R., Pápai, M. I., Machala, L. & Zboril, R., 2014, In : European Journal of Inorganic Chemistry. 2014, 20, p. 3178-3183 6 p.

Research output: Contribution to journalJournal articleResearchpeer-review

2015

Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)(2)](2+)

Vanko, G., Bordage, A., Pápai, M. I., Haldrup, K., Gatzel, P., March, A. M., Doumy, G., Britz, A., Galler, A., Assefa, T., Cabaret, D., Juhin, A., Brandt van Driel, T., Kjær, K. S., Dohn, A. O., Møller, K. B., Lemke, H. T., Gallo, E., Rovezzi, M., Nemeth, Z. & 9 others, Rozsalyi, E., Rozgonyi, T., Uhlig, J., Sundstrom, V., Nielsen, M. M., Young, L., Southworth, S. H., Bressler, C. & Gawelda, W., 2015, In : The Journal of Physical Chemistry Part C. 119, 11, p. 5888-5902

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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2495 Downloads (Pure)

Feasibility of Valence-to-Core X-ray Emission Spectroscopy for Tracking Transient Species

March, A. M., Assefa, T. A., Bressler, C., Doumy, G., Galler, A., Gawelda, W., Kanter, E. P., Nemeth, Z., Pápai, M. I., Southworth, S. H., Young, L. & Vanko, G., 2015, In : Journal of Physical Chemistry C. 119, 26, p. 14571-14578 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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113 Downloads (Pure)

Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

Canton, S. E., Kjær, K. S., Vankó, G., Brandt van Driel, T., Dohn, A. O., Adachi, S., Bordage, A., Bressler, C., Chabera, P., Christensen, M., Dohn, A. O., Galler, A., Gawelda, W., Gosztola, D., Haldrup, K., Harlang, T., Liu, Y., Møller, K. B., Németh, Z., Nozawa, S. & 13 others, Pápai, M. I., Sato, T., Sato, T., Suarez-Alcantara, K., Togashi, T., Tono, K., Uhlig, J., Vithanage, D. A., Wärnmark, K., Yabashi, M., Zhang, J., Sundström, V. & Nielsen, M. M., 2015, In : Nature Communications. 6, 10 p., 6359.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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487 Downloads (Pure)

Watching the dynamics of electrons and atoms at work in solar energy conversion

Canton, S. E., Zhang, X., Liu, Y., Zhang, J., Pápai, M. I., Corani, A., Smeigh, A. L., Smolentsev, G., Attenkofer, K., Jennings, G., Kurtz, C. A., Li, F., Harlang, T., Vithanage, D., Chabera, P., Bordage, A., Sun, L., Ott, S., Wärnmark, K. & Sundström, V., 2015, In : Faraday Discussions. 185, 51, p. 51-68 18 p.

Research output: Contribution to journalJournal articleResearchpeer-review

2016

Characterizing the Solvated Structure of Photoexcited [Os(terpy)2]2+ with X-ray Transient Absorption Spectroscopy and DFT Calculations

Zhang, X., Pápai, M. I., Møller, K. B., Zhang, J. & Canton, S. E., 2016, In : Molecules. 21, 2, 9 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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319 Downloads (Pure)

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

Pápai, M. I., Penfold, T. J. & Møller, K. B., 2016, In : The Journal of Physical Chemistry Part C. 120, 31, p. 17234-17241 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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198 Downloads (Pure)

Elucidating the Ultrafast Dynamics of Photoinduced Charge Separation in Metalloporphyrin-Fullerene Dyads Across the Electromagnetic Spectrum

Zhang, J., Pápai, M. I., Hirsch, A., Jennings, G., Kurtz, C. A., Møller, K. B., Lomoth, R., Gosztola, D., Zhang, X. & Canton, S. E., 2016, In : The Journal of Physical Chemistry Part C. 120, 35, p. 19537-19546 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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263 Downloads (Pure)

Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)2]2+

Biasin, E., Brandt van Driel, T., Kjær, K. S., Dohn, A. O., Christensen, M., Harlang, T., Chabera, P., Liu, Y., Uhlig, J., Pápai, M. I., Møller, K. B., Nielsen, M. M. & Haldrup, K., 2016, In : Physical Review Letters. 117, 1, 6 p., 013002.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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378 Downloads (Pure)

High-Efficiency Iron Photosensitizer Explained with Quantum Wavepacket Dynamics

Pápai, M. I., Vankó, G., Rozgonyi, T. & Penfold, T. J., 2016, In : The Journal of Physical Chemistry Letters. 7, 11, p. 2009-2014 6 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering

Haldrup, K., Gawelda, W., Abela, R., Alonso-Mori, R., Bergmann, U., Bordage, A., Cammarata, M., Canton, S. E., Dohn, A. O., Brandt van Driel, T., Fritz, D. M., Galler, A., Glatzel, P., Harlang, T., Kjær, K. S., Lemke, H. T., Møller, K. B., Nemeth, Z., Pápai, M. I., Sas, N. & 6 others, Uhlig, J., Zhu, D., Vanko, G., Sundström, V., Nielsen, M. M. & Bressler, C., 2016, In : Journal of physical chemistry b. 120, 6, p. 1158-1168 11 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Probing spin-vibronic dynamics using femtosecond X-ray spectroscopy

Penfold, T. J., Pápai, M. I., Rozgonyi, T., Møller, K. B. & Vankó, G., 2016, In : Faraday Discussions. 194, p. 731-746 16 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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273 Downloads (Pure)
2017

Probing Transient Valence Orbital Changes with Picosecond Valence-to-Core X-ray Emission Spectroscopy

March, A. M., Assefa, T. A., Boemer, C., Bressler, C., Britz, A., Diez, M., Doumy, G., Galler, A., Harder, M., Khakhulin, D., Németh, Z., Pápai, M. I., Schulz, S., Southworth, S. H., Yavas, H., Young, L., Gawelda, W. & Vankó, G., 2017, In : Journal of Physical Chemistry C. 121, 5, p. 2620-2626

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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177 Downloads (Pure)
2018

How to Excite Nuclear Wavepackets into Electronically Degenerate States in Spin-Vibronic Quantum Dynamics Simulations

Pápai, M., Simmermacher, M., Penfold, T. J., Møller, K. B. & Rozgonyi, T., 2018, In : Journal of Chemical Theory and Computation. 12, 8, p. 3967-3974 8 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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98 Downloads (Pure)

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

Levi, G., Pápai, M. I., Henriksen, N. E., Dohn, A. O. & Møller, K. B., 2018, In : The Journal of Physical Chemistry Part C. 122, 13, p. 7100-7119

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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172 Downloads (Pure)
2019

Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method

Penfold, T. J., Pápai, M., Møller, K. B. & Worth, G. A., 2019, In : Computational and Theoretical Chemistry. 1160, p. 24-30 7 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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41 Downloads (Pure)

Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy

Kjær, K. S., Van Driel, T. B., Harlang, T. C. B., Kunnus, K., Biasin, E., Ledbetter, K., Hartsock, R. W., Reinhard, M. E., Koroidov, S., Li, L., Laursen, M. G., Hansen, F. B., Vester, P., Christensen, M., Haldrup, K., Nielsen, M. M., Dohn, A. O., Pápai, M. I., Møller, K. B., Chabera, P. & 20 others, Liu, Y., Tatsuno, H., Timm, C., Jarenmark, M., Uhlig, J., Sundstöm, V., Wärnmark, K., Persson, P., Németh, Z., Szemes, D. S., Bajnóczi, É., Vankó, G., Alonso-Mori, R., Glownia, J. M., Nelson, S., Sikorski, M., Sokaras, D., Canton, S. E., Lemke, H. T. & Gaffney, K. J., 2019, In : Chemical Science. 10, 22, p. 5749-5760 12 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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121 Downloads (Pure)

Mechanism of Photoinduced Dihydroazulene Ring-Opening Reaction

Abedi, M., Pápai, M. I., Mikkelsen, K. V., Henriksen, N. E. & Møller, K. B., 2019, In : Journal of Physical Chemistry Letters. 10, p. 3944-3949 6 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Simulation of ultrafast excited-state dynamics and elastic x-ray scattering by quantum wavepacket dynamics

Pápai, M. I., Rozgonyi, T., Penfold, T. J., Nielsen, M. M. & Møller, K. B., 2019, In : Journal of Chemical Physics. 151, 10, 14 p., 104307.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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119 Downloads (Pure)

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

Pápai, M. I., Abedi, M., Levi, G., Biasin, E., Nielsen, M. M. & Møller, K. B., 2019, In : Journal of Physical Chemistry C. 123, 4, p. 2056-2065 10 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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34 Downloads (Pure)

Theoretical Investigation on the Control of Macrocyclic Dihydroazulene/Azobenzene Photoswitches

Abedi, M., Pápai, M., Henriksen, N. E., Møller, K. B., Nielsen, M. B. & Mikkelsen, K. V., 2019, In : Journal of Physical Chemistry C. 123, 42, p. 25579-25584 6 p.

Research output: Contribution to journalJournal articleResearchpeer-review

Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations

Tsuru, S., Vidal, M. L., Pápai, M. I., Krylov, A. I., Møller, K. B. & Coriani, S., 2019, In : Journal of Chemical Physics. 151, 12, 22 p., 124114.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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131 Downloads (Pure)

Using Ultrafast X-ray Spectroscopy To Address Questions in Ligand-Field Theory: The Excited State Spin and Structure of [Fe(dcpp)2]2

Britz, A., Gawelda, W., Assefa, T. A., Jamula, L. L., Yarranton, J. T., Galler, A., Khakhulin, D., Diez, M., Harder, M., Doumy, G., March, A. M., Bajnóczi, É., Németh, Z., Pápai, M. I., Rozsályi, E., Sárosiné Szemes, D., Cho, H., Mukherjee, S., Liu, C., Kim, T. K. & 8 others, Schoenlein, R. W., Southworth, S. H., Young, L., Jakubikova, E., Huse, N., Vankó, G., Bressler, C. & McCusker, J. K., 2019, In : Inorganic Chemistry. 58, 14, p. 9341-9350

Research output: Contribution to journalJournal articleResearchpeer-review

2020

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

Kunnus, K., Vacher, M., Harlang, T. C. B., Kjær, K. S., Haldrup, K., Biasin, E., van Driel, T. B., Pápai, M. I., Chabera, P., Liu, Y., Tatsuno, H., Timm, C., Källman, E., Delcey, M., Hartsock, R. W., Reinhard, M. E., Koroidov, S., Laursen, M., Hansen, F. B., Vester, P. & 21 others, Christensen, M., Sandberg, L., Németh, Z., Szemes, D. S., Bajnóczi, É., Alonso-Mori, R., Glownia, J. M., Nelson, S., Sikorski, M., Sokaras, D., Lemke, H. T., Canton, S. E., Braagaard Møller, K., Nielsen, M. M., Vankó, G., Wärnmark, K., Sundström, V., Persson, P., Lundberg, M., Uhlig, J. & Gaffney, K. J., 2020, In : Nature Communications. 11, 1, 11 p., 634.

Research output: Contribution to journalJournal articleResearchpeer-review

Open Access
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40 Downloads (Pure)