DTU Chemistry - Klaus Braagaard Møller

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ALL ARTICLE (99) DISSERTATION (1) BOOK (3) CONF (13) REPORT (0) MISC (0) PATENT (0) PEER REV (108)
2024
 

Characterization of Deformational Isomerization Potential and Interconversion Dynamics with Ultrafast X-ray Solution Scattering

Powers-Riggs, Natalia E. ; Birgisson, Benedikt O. ; Raj, Sumana L. ; Biasin, Elisa ; Lenzen, Philipp ; Zederkof, Diana Bregenholt ; Haubro, Morten ; Tveiten, Dagrún K.V. ; Hartsock, Robert W. ; van Driel, Tim B. ; Kunnus, Kristjan ; Chollet, Matthieu ; Robinson, Joseph S. ; Nelson, Silke ; Forbes, Ruaridh ; Haldrup, Kristoffer ; Pedersen, Kasper S. ; Levi, Gianluca ; Ougaard Dohn, Asmus ; Jónsson, Hannes ; Mo̷ller, Klaus Braagaard ; Natan, Adi ; Nielsen, Martin Meedom ; Gaffney, Kelly J.
in: Journal of the American Chemical Society, vol: 146, pages: 13962−13973

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/jacs.4c00817

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Real-time structural dynamics of the ultrafast solvation process around photo-excited aqueous halides

Markmann, Verena ; Pan, Jaysree ; Hansen, Bianca L. ; Haubro, Morten L. ; Nimmrich, Amke ; Lenzen, Philipp ; Levantino, Matteo ; Katayama, Tetsuo ; Adachi, Shin Ichi ; Gorski-Bilke, Simone ; Temps, Friedrich ; Dohn, Asmus O. ; Møller, Klaus B. ; Nielsen, Martin M. ; Haldrup, Kristoffer
in: Chemical Science, vol: 15, issue: 29, pages: 11391-11401

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1039/d4sc01912a

2023
  PDF

A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Coriani, Sonia ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/4.0000183

  PDF

Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations

Dohn, A. O. ; Markmann, V. ; Nimmrich, A. ; Haldrup, K. ; Møller, K. B. ; Nielsen, M. M.
in: Journal of Chemical Physics, vol: 159, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/5.0164365

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Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

Kurta, Ruslan P. ; van Driel, Tim B. ; Dohn, Asmus O. ; Berberich, Tim B. ; Nelson, Silke ; Zaluzhnyy, Ivan A. ; Mukharamova, Nastasia ; Lapkin, Dmitry ; Zederkof, Diana B. ; Seaberg, Matthew ; Pedersen, Kasper S. ; Kjær, Kasper S. ; Rippy, Geoffery Ian ; Biasin, Elisa ; Møller, Klaus B. ; Gelisio, Luca ; Haldrup, Kristoffer ; Vartanyants, Ivan A. ; Nielsen, Martin M.
in: Physical Chemistry Chemical Physics, vol: 25, issue: 35, pages: 23417-23434

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1039/d3cp01257c

  PDF

Polarizable Embedding without Artificial Boundary Polarization

Kvedaravičiūtė, Sonata ; Carrasco-Busturia, David ; Møller, Klaus B. ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5122-5141

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00434

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Ultrafast Jahn-Teller Photoswitching in Cobalt Single-Ion Magnets

Canton, Sophie E. ; Biednov, Mykola ; Pápai, Mátyás ; Lima, Frederico A. ; Choi, Tae Kyu ; Otte, Florian ; Jiang, Yifeng ; Frankenberger, Paul ; Knoll, Martin ; Zalden, Peter ; Gawelda, Wojciech ; Rahaman, Ahibur ; Møller, Klaus B. ; Milne, Christopher ; Gosztola, David J. ; Zheng, Kaibo ; Retegan, Marius ; Khakhulin, Dmitry
in: Advanced Science, vol: 10, issue: 21

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1002/advs.202206880

2022
  PDF

Azobenzene photoisomerization dynamics

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Møller, Klaus Braagaard
in: Journal of Photochemistry and Photobiology, A: Chemistry, vol: 428

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1016/j.jphotochem.2022.113869

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Disentangling the resonant Auger spectra of ozone

Tenorio, Bruno Nunes Cabral ; Møller, Klaus B. ; Decleva, Piero ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1039/d2cp03709b

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Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations

Zederkof, Diana Bregenholt ; Møller, Klaus B. ; Nielsen, Martin M. ; Haldrup, Kristoffer ; González, Leticia ; Mai, Sebastian
in: Journal of the American Chemical Society, vol: 144, issue: 28, pages: 12861-12873

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1021/jacs.2c04505


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