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- 2024
-
Mark
Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
- Contribution to journal › Article
-
Mark
Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods
Vysotskiy, Victor P. LU ; Filippi, Claudia and Ryde, Ulf LU
(2024)
In Journal of Physical Chemistry A
128(7).
p.1358-1374
- Contribution to journal › Article
-
Mark
Side-group switching between metal-to-ligand charge-transfer and metal-centered excited state properties in iron(II) N-heterocyclic carbene complexes
Lindh, Linnea LU
; Rosemann, Nils W.
LU
; Losada, Iria Bolaño
LU
; Persson, Samuel
LU
; Goriya, Yogesh
LU
; Fan, Hao
LU
; Gordivska, Olga
LU
; Wärnmark, Kenneth
LU
; Uhlig, Jens
LU
and Chábera, Pavel
LU
, et al.
(2024)
In Coordination Chemistry Reviews
506.
- Contribution to journal › Scientific review
-
Mark
A multi-scale numerical approach to study monoclonal antibodies in solution
Polimeni, Marco LU ; Zaccarelli, Emanuela ; Gulotta, Alessandro LU ; Lund, Mikael LU
; Stradner, Anna
LU
and Schurtenberger, Peter
LU
(2024)
In APL Bioengineering
8(1).
- Contribution to journal › Article
-
Mark
Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Kocherbitov, Vitaly LU ; Music, Denis and Veryazov, Valera LU
(2024)
In Journal of Chemical Physics
160(8).
- Contribution to journal › Article
-
Mark
QM/MM study of the catalytic reaction of aphid myrosinase
Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2024)
In International Journal of Biological Macromolecules
262.
- Contribution to journal › Article
-
Mark
Photoredox matching of earth-abundant photosensitizers with hydrogen evolving catalysts by first-principles predictions
- Contribution to journal › Article
-
Mark
Modeling Photofunctional Transition Metal Complexes
(2024)
- Thesis › Doctoral thesis (compilation)
-
Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
Scott, Mikael LU ; Rodrigues, Gabriel L.S. LU ; Li, Xin and Delcey, Mickael G. LU
(2024)
In Journal of Chemical Theory and Computation
20(6).
- Contribution to journal › Article
-
Mark
Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
Bakker, Michael J. LU ; Sørensen, Henrik V. LU and Skepö, Marie LU
(2024)
In Journal of Chemical Theory and Computation
20(3).
p.1423-1433
- Contribution to journal › Article