| Year |
Citation |
Score |
| 2024 |
Mortensen JJ, Larsen AH, Kuisma M, Ivanov AV, Taghizadeh A, Peterson A, Haldar A, Dohn AO, Schäfer C, Jónsson EÖ, Hermes ED, Nilsson FA, Kastlunger G, Levi G, Jónsson H, et al. GPAW: An open Python package for electronic structure calculations. The Journal of Chemical Physics. 160. PMID 38450733 DOI: 10.1063/5.0182685 |
0.707 |
|
| 2023 |
Kurta RP, van Driel TB, Dohn AO, Berberich TB, Nelson S, Zaluzhnyy IA, Mukharamova N, Lapkin D, Zederkof DB, Seaberg M, Pedersen KS, Kjær KS, Rippy GI, Biasin E, Møller KB, et al. Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser. Physical Chemistry Chemical Physics : Pccp. PMID 37486006 DOI: 10.1039/d3cp01257c |
0.338 |
|
| 2023 |
Katayama T, Choi TK, Khakhulin D, Dohn AO, Milne CJ, Vankó G, Németh Z, Lima FA, Szlachetko J, Sato T, Nozawa S, Adachi SI, Yabashi M, Penfold TJ, Gawelda W, et al. Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer. Chemical Science. 14: 2572-2584. PMID 36908966 DOI: 10.1039/d2sc06600a |
0.671 |
|
| 2022 |
Vester P, Kubicek K, Alonso-Mori R, Assefa T, Biasin E, Christensen M, Dohn AO, van Driel TB, Galler A, Gawelda W, Harlang TCB, Henriksen NE, Kjær KS, Kuhlman TS, Németh Z, et al. Tracking structural solvent reorganization and recombination dynamics following e photoabstraction from aqueous I with femtosecond x-ray spectroscopy and scattering. The Journal of Chemical Physics. 157: 224201. PMID 36546808 DOI: 10.1063/5.0107224 |
0.335 |
|
| 2022 |
Myneni H, Jónsson EÖ, Jónsson H, Dohn AO. Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion. The Journal of Physical Chemistry. B. 126: 9339-9348. PMID 36343220 DOI: 10.1021/acs.jpcb.2c04255 |
0.753 |
|
| 2022 |
Zulfikri H, Pápai M, Dohn AO. Simulating the solvation structure of low- and high-spin [Fe(bpy)]: long-range dispersion and many-body effects. Physical Chemistry Chemical Physics : Pccp. 24: 16655-16670. PMID 35766396 DOI: 10.1039/d2cp00892k |
0.322 |
|
| 2021 |
Kirchhoff B, Jónsson EÖ, Dohn AO, Jacob T, Jónsson H. Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations. Journal of Chemical Theory and Computation. PMID 34460258 DOI: 10.1021/acs.jctc.1c00522 |
0.669 |
|
| 2020 |
Siani P, Motta S, Ferraro L, Dohn AO, Di Valentin C. Dopamine-decorated TiO nanoparticles in water: a QM/MM vs an MM description. Journal of Chemical Theory and Computation. PMID 32880452 DOI: 10.1021/Acs.Jctc.0C00483 |
0.328 |
|
| 2020 |
Biasin E, van Driel TB, Kjer KS, Dohn AO, Christensen M, Harlang T, Vester P, Chabera P, Liu Y, Uhlig J, Papai M, Nemeth Z, Hartsock R, Liang W, Zhang J, et al. Publisher's Note: Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)_{2}]^{2+} [Phys. Rev. Lett. 117, 013002 (2016)]. Physical Review Letters. 124: 199902. PMID 32469585 DOI: 10.1103/Physrevlett.124.199902 |
0.353 |
|
| 2020 |
Dohn AO. Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: A tutorial review International Journal of Quantum Chemistry. 120. DOI: 10.1002/Qua.26343 |
0.396 |
|
| 2019 |
Levi G, Biasin E, Dohn AO, Jónsson H. On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer. Physical Chemistry Chemical Physics : Pccp. PMID 31833490 DOI: 10.1039/C9Cp06086C |
0.726 |
|
| 2019 |
Dohn AO, Jónsson EÖ, Jonsson H. Polarizable Embedding with a Transferable HO Potential Function II: Application to (HO) Clusters & Liquid Water. Journal of Chemical Theory and Computation. PMID 31692344 DOI: 10.1021/Acs.Jctc.9B00778 |
0.761 |
|
| 2019 |
Jónsson EÖ, Dohn AO, Jonsson H. Polarizable Embedding with a Transferable HO Potential Function I: Formulation & Tests on Dimer. Journal of Chemical Theory and Computation. PMID 31689104 DOI: 10.1021/Acs.Jctc.9B00777 |
0.767 |
|
| 2019 |
Kjær KS, Van Driel TB, Harlang TCB, Kunnus K, Biasin E, Ledbetter K, Hartsock RW, Reinhard ME, Koroidov S, Li L, Laursen MG, Hansen FB, Vester P, Christensen M, Haldrup K, ... ... Dohn AO, et al. Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy. Chemical Science. 10: 5749-5760. PMID 31293761 DOI: 10.1039/C8Sc04023K |
0.411 |
|
| 2019 |
Haldrup K, Levi G, Biasin E, Vester P, Laursen MG, Beyer F, Kjær KS, Brandt van Driel T, Harlang T, Dohn AO, Hartsock RJ, Nelson S, Glownia JM, Lemke HT, Christensen M, et al. Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule. Physical Review Letters. 122: 063001. PMID 30822093 DOI: 10.1103/Physrevlett.122.063001 |
0.692 |
|
| 2018 |
Biasin E, van Driel TB, Levi G, Laursen MG, Dohn AO, Moltke A, Vester P, Hansen FBK, Kjaer KS, Harlang T, Hartsock R, Christensen M, Gaffney KJ, Henriksen NE, Møller KB, et al. Anisotropy enhanced X-ray scattering from solvated transition metal complexes. Journal of Synchrotron Radiation. 25: 306-315. PMID 29488907 DOI: 10.1107/S1600577517016964 |
0.651 |
|
| 2018 |
Levi G, Pápai M, Henriksen NE, Dohn AO, Møller KB. Solution Structure and Ultrafast Vibrational Relaxation of the PtPOP Complex Revealed by ΔSCF-QM/MM Direct Dynamics Simulations The Journal of Physical Chemistry C. 122: 7100-7119. DOI: 10.1021/Acs.Jpcc.8B00301 |
0.726 |
|
| 2017 |
Dohn AO, Jónsson EÖ, Levi G, Mortensen JJ, Lopez-Acevedo O, Thygesen KS, Jacobsen KW, Ulstrup J, Henriksen NE, Moller KB, Jonsson H. A GPAW Implementation of QM/MM Electrostatic Embedding and Application to a Solvated Diplatinum Complex. Journal of Chemical Theory and Computation. PMID 29083921 DOI: 10.1021/Acs.Jctc.7B00621 |
0.718 |
|
| 2017 |
Jiao Y, Adams BW, Dohn AO, Møller KB, Jónsson H, Rose-Petruck C. Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution. Physical Chemistry Chemical Physics : Pccp. PMID 28990021 DOI: 10.1039/C7Cp02978K |
0.546 |
|
| 2016 |
van Driel TB, Kjær KS, Hartsock RW, Dohn AO, Harlang T, Chollet M, Christensen M, Gawelda W, Henriksen NE, Kim JG, Haldrup K, Kim KH, Ihee H, Kim J, Lemke H, et al. Atomistic characterization of the active-site solvation dynamics of a model photocatalyst. Nature Communications. 7: 13678. PMID 27892472 DOI: 10.1038/Ncomms13678 |
0.469 |
|
| 2016 |
Dohn AO, Kjær KS, Harlang TB, Canton SE, Nielsen MM, Møller KB. Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis. Inorganic Chemistry. PMID 27700054 DOI: 10.1021/Acs.Inorgchem.6B01840 |
0.394 |
|
| 2016 |
Haldrup K, Dohn AO, Shelby ML, Mara MW, Stickrath AB, Harpham MR, Huang J, Zhang X, Møller KB, Chakraborty A, Castellano FN, Tiede DM, Chen LX. Butterfly Deformation Modes in a Photo-Excited Pyrazolate-Bridged Pt-Complex Measured by Time-Resolved X-Ray Scattering in Solution. The Journal of Physical Chemistry. A. PMID 27569379 DOI: 10.1021/Acs.Jpca.6B07728 |
0.403 |
|
| 2016 |
Biasin E, van Driel TB, Kjær KS, Dohn AO, Christensen M, Harlang T, Chabera P, Liu Y, Uhlig J, Pápai M, Németh Z, Hartsock R, Liang W, Zhang J, Alonso-Mori R, et al. Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)_{2}]^{2+}. Physical Review Letters. 117: 013002. PMID 27419566 DOI: 10.1103/Physrevlett.117.013002 |
0.414 |
|
| 2016 |
Haldrup K, Gawelda W, Abela R, Alonso-Mori R, Bergmann U, Bordage A, Cammarata M, Canton SE, Dohn AO, van Driel TB, Fritz DM, Galler A, Glatzel P, Harlang T, Kjær KS, et al. Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering. The Journal of Physical Chemistry. B. 120: 1158-68. PMID 26783685 DOI: 10.1021/Acs.Jpcb.5B12471 |
0.441 |
|
| 2016 |
Dohn AO, Biasin E, Haldrup K, Nielsen MM, Henriksen NE, Møller KB. Corrigendum: On the calculation of x-ray scattering signals from pairwise radial distribution functions (2015 J. Phys. B: At. Mol. Opt. Phys. 48 244010) Journal of Physics B: Atomic, Molecular and Optical Physics. 49: 059501. DOI: 10.1088/0953-4075/49/5/059501 |
0.32 |
|
| 2015 |
Vankó G, Bordage A, Pápai M, Haldrup K, Glatzel P, March AM, Doumy G, Britz A, Galler A, Assefa T, Cabaret D, Juhin A, van Driel TB, Kjær KS, Dohn A, et al. Detailed Characterization of a Nanosecond-Lived Excited State: X-ray and Theoretical Investigation of the Quintet State in Photoexcited [Fe(terpy)2](2.) The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 119: 5888-5902. PMID 25838847 DOI: 10.1021/Acs.Jpcc.5B00557 |
0.362 |
|
| 2015 |
Canton SE, Kjær KS, Vankó G, van Driel TB, Adachi S, Bordage A, Bressler C, Chabera P, Christensen M, Dohn AO, Galler A, Gawelda W, Gosztola D, Haldrup K, Harlang T, et al. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses. Nature Communications. 6: 6359. PMID 25727920 DOI: 10.1038/Ncomms7359 |
0.39 |
|
| 2015 |
Dohn AO, Biasin E, Haldrup K, Nielsen MM, Henriksen NE, Møller KB. On the calculation of x-ray scattering signals from pairwise radial distribution functions Journal of Physics B: Atomic, Molecular and Optical Physics. 48: 244010. DOI: 10.1088/0953-4075/48/24/244010 |
0.381 |
|
| 2014 |
Dohn AO, Jónsson EÖ, Kjær KS, van Driel TB, Nielsen MM, Jacobsen KW, Henriksen NE, Møller KB. Direct Dynamics Studies of a Binuclear Metal Complex in Solution: The Interplay Between Vibrational Relaxation, Coherence, and Solvent Effects. The Journal of Physical Chemistry Letters. 5: 2414-8. PMID 26277808 DOI: 10.1021/Jz500850S |
0.745 |
|
| 2013 |
Canton SE, Zhang X, Zhang J, van Driel TB, Kjaer KS, Haldrup K, Chabera P, Harlang T, Suarez-Alcantara K, Liu Y, Pérez J, Bordage A, Pápai M, Vankó G, Jennings G, ... ... Dohn AO, et al. Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts. The Journal of Physical Chemistry Letters. 4: 1972-6. PMID 26283136 DOI: 10.1021/Jz401016H |
0.441 |
|
| 2012 |
Haldrup K, Vankó G, Gawelda W, Galler A, Doumy G, March AM, Kanter EP, Bordage A, Dohn A, Van Driel TB, Kjær KS, Lemke HT, Canton SE, Uhlig J, Sundström V, et al. Guest-host interactions investigated by time-resolved X-ray spectroscopies and scattering at MHz rates: Solvation dynamics and photoinduced spin transition in aqueous Fe(bipy)3 2+ Journal of Physical Chemistry A. 116: 9878-9887. PMID 22970732 DOI: 10.1021/Jp306917X |
0.407 |
|
| 2011 |
Haldrup K, Harlang T, Christensen M, Dohn A, van Driel TB, Kjær KS, Harrit N, Vibenholt J, Guerin L, Wulff M, Nielsen MM. Bond shortening (1.4 Å) in the singlet and triplet excited states of [Ir2(dimen)4]2+ in solution determined by time-resolved X-ray scattering. Inorganic Chemistry. 50: 9329-36. PMID 21823573 DOI: 10.1021/Ic2006875 |
0.391 |
|
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