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- 2023
-
Mark
Characterizing the multi-dimensional reaction dynamics of dihalomethanes using XUV-induced Coulomb explosion imaging
- Contribution to journal › Article
-
Mark
Beyond-Mean-Field with an Effective Hamiltonian Mapped from an Energy Density Functional
Ljungberg, J. LU ; Boström, J. LU ; Carlsson, B. G. ; Idini, A. LU
and Rotureau, J.
LU
(2023)
28th International Nuclear Physics Conference, INPC 2022
In Journal of Physics: Conference Series
2586.
- Chapter in Book/Report/Conference proceeding › Paper in conference proceeding
-
Mark
Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
- Contribution to journal › Article
-
Mark
Two-body dissociation of isoxazole following double photoionization - an experimental PEPIPICO and theoretical DFT and MP2 study
- Contribution to journal › Article
-
Mark
A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
(2023)
- Thesis › Licentiate thesis
-
Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
Vysotskiy, Victor P. LU ; Torbjörnsson, Magne LU ; Jiang, Hao LU
; Larsson, Dennis
LU
; Cao, Lili
LU
; Ryde, Ulf
LU
; Zhai, Huanchen
; Lee, Seunghoon
LU
and Chan, Garnet Kin-Lic
(2023)
In The Journal of chemical physics
159(4).
- Contribution to journal › Article
-
Mark
Free-energy studies of ligand-binding affinities
(2023)
- Thesis › Doctoral thesis (compilation)
-
Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Zhai, Huanchen ; Lee, Seunghoon LU ; Cui, Zhi Hao ; Cao, Lili LU ; Ryde, Ulf LU
and Chan, Garnet Kin Lic
(2023)
In Journal of Physical Chemistry A
127(47).
p.9974-9984
- Contribution to journal › Article
-
Mark
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
Rodrigues, Gabriel L.S. LU ; Scott, Mikael LU and Delcey, Mickael G. LU
(2023)
In Journal of Physical Chemistry A
127(44).
p.9381-9388
- Contribution to journal › Article
-
Mark
Salt Effects on Caffeine across Concentration Regimes
Hervø-Hansen, Stefan LU ; Polák, Jakub LU ; Tomandlová, Markéta ; Dzubiella, Joachim ; Heyda, Jan and Lund, Mikael LU
(2023)
In Journal of Physical Chemistry B
127(48).
p.10253-10265
- Contribution to journal › Article