| Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses SE Canton, KS Kjær, G Vankó, TB Van Driel, S Adachi, A Bordage, ... Nature Communications 6 (1), 1-10, 2015 | 179 | 2015 |
| Exceptional excited-state lifetime of an iron (II)–N-heterocyclic carbene complex explained LA Fredin, M Papai, E Rozsalyi, G Vankó, K Warnmark, V Sundstrom, ... Journal of Physical Chemistry Letters 5 (12), 2066-2071, 2014 | 171 | 2014 |
| Theoretical investigation of the electronic structure of Fe (II) complexes at spin-state transitions M Papai, G Vankó, C De Graaf, T Rozgonyi Journal of Chemical Theory and Computation 9 (1), 509-519, 2013 | 121 | 2013 |
| Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy KS Kjær, TB Van Driel, TCB Harlang, K Kunnus, E Biasin, K Ledbetter, ... Chemical Science 10 (22), 5749-5760, 2019 | 116 | 2019 |
| Femtosecond x-ray scattering study of ultrafast photoinduced structural dynamics in solvated [Co (terpy) 2] 2+ E Biasin, TB van Driel, KS Kjær, AO Dohn, M Christensen, T Harlang, ... Physical Review Letters 117 (1), 013002, 2016 | 114 | 2016 |
| Vibrational wavepacket dynamics in Fe carbene photosensitizer determined with femtosecond X-ray emission and scattering K Kunnus, M Vacher, TCB Harlang, KS Kjær, K Haldrup, E Biasin, ... Nature Communications 11 (1), 1-11, 2020 | 107 | 2020 |
| Observing solvation dynamics with simultaneous femtosecond X-ray emission spectroscopy and X-ray scattering K Haldrup, W Gawelda, R Abela, R Alonso-Mori, U Bergmann, A Bordage, ... Journal of Physical Chemistry B 120 (6), 1158-1168, 2016 | 106 | 2016 |
| Detailed characterization of a nanosecond-lived excited state: X-ray and theoretical investigation of the quintet state in photoexcited [Fe (terpy) 2] 2+ G Vanko, A Bordage, M Pápai, K Haldrup, P Glatzel, AM March, G Doumy, ... Journal of Physical Chemistry C 119 (11), 5888-5902, 2015 | 95 | 2015 |
| High-efficiency iron photosensitizer explained with quantum wavepacket dynamics M Pápai, G Vankó, T Rozgonyi, TJ Penfold Journal of Physical Chemistry Letters 7 (11), 2009-2014, 2016 | 83 | 2016 |
| On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory M Pápai, G Vankó Journal of Chemical Theory and Computation 9 (11), 5004-5020, 2013 | 83 | 2013 |
| Toward highlighting the ultrafast electron transfer dynamics at the optically dark sites of photocatalysts SE Canton, X Zhang, J Zhang, TB van Driel, KS Kjaer, K Haldrup, ... Journal of Physical Chemistry Letters 4 (11), 1972-1976, 2013 | 62 | 2013 |
| Feasibility of valence-to-core x-ray emission spectroscopy for tracking transient species AM March, TA Assefa, C Bressler, G Doumy, A Galler, W Gawelda, ... Journal of Physical Chemistry C 119 (26), 14571-14578, 2015 | 58 | 2015 |
| Solution structure and ultrafast vibrational relaxation of the PtPOP complex revealed by ΔSCF-QM/MM direct dynamics simulations G Levi, M Pápai, NE Henriksen, AO Dohn, KB Møller Journal of Physical Chemistry C 122 (13), 7100-7119, 2018 | 56 | 2018 |
| X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation V Scutelnic, S Tsuru, M Pápai, Z Yang, M Epshtein, T Xue, E Haugen, ... Nature Communications 12 (1), 1-8, 2021 | 44 | 2021 |
| Using ultrafast X-ray spectroscopy to address questions in ligand-field theory: The excited state spin and structure of [Fe (dcpp) 2] 2+ A Britz, W Gawelda, TA Assefa, LL Jamula, JT Yarranton, A Galler, ... Inorganic Chemistry 58 (14), 9341-9350, 2019 | 42 | 2019 |
| Effect of tert-butyl functionalization on the photoexcited decay of a Fe (II)-N-heterocyclic carbene complex M Pápai, TJ Penfold, KB Møller Journal of Physical Chemistry C 120 (31), 17234-17241, 2016 | 41 | 2016 |
| Time-resolved near-edge X-ray absorption fine structure of pyrazine from electronic structure and nuclear wave packet dynamics simulations S Tsuru, ML Vidal, M Pápai, AI Krylov, KB Møller, S Coriani Journal of Chemical Physics 151 (12), 124114, 2019 | 40 | 2019 |
| Probing transient valence orbital changes with picosecond valence-to-core X-ray emission spectroscopy AM March, TA Assefa, C Boemer, C Bressler, A Britz, M Diez, G Doumy, ... Journal of Physical Chemistry C 121 (5), 2620-2626, 2017 | 37 | 2017 |
| Theoretical evidence of solvent-mediated excited-state dynamics in a functionalized iron sensitizer M Pápai, M Abedi, G Levi, E Biasin, MM Nielsen, KB Møller Journal of Physical Chemistry C 123 (4), 2056-2065, 2019 | 32 | 2019 |
| An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy S Tsuru, ML Vidal, M Pápai, AI Krylov, KB Møller, S Coriani Structural Dynamics 8 (2), 2021 | 26 | 2021 |
Klaus Braagaard MøllerProfessor of Physical Chemistry, Technical University of DenmarkΗ διεύθυνση ηλεκτρονικού ταχυδρομείου έχει επαληθευτεί στον τομέα kemi.dtu.dk