Publications

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

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

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

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

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

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

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

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

Tracking structural solvent reorganization and recombination dynamics following e− photoabstraction from aqueous I− with femtosecond x-ray spectroscopy and scattering

Vester, Peter ; Kubicek, Katharina ; Alonso-Mori, Roberto ; Assefa, Tadesse ; Biasin, Elisa ; Christensen, Morten ; Dohn, Asmus O. ; van Driel, Tim B. ; Galler, Andreas ; Gawelda, Wojciech ; Harlang, Tobias C. B. ; Henriksen, Niels E. ; Kjær, Kasper S. ; Kuhlman, Thomas S. ; Németh, Zoltán ; Nurekeyev, Zhangatay ; Pápai, Mátyás ; Rittman, Jochen ; Vankó, György ; Yavas, Hasan ; Zederkof, Diana B. ; Bergmann, Uwe ; Nielsen, Martin M. ; Møller, Klaus B. ; Haldrup, Kristoffer ; Bressler, Christian
in: Journal of Chemical Physics, vol: 157, issue: 22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1063/5.0107224

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Tsuru, Shota ; Vidal, Marta Lopez ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Structural Dynamics, vol: 8, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1063/4.0000070

Publikationer