Computational Chemistry
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- 2024
-
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
Tailoring the Photophysical Properties of a Homoleptic Iron(II) Tetra N-Heterocyclic Carbene Complex by Attaching an Imidazolium Group to the (C∧N∧C) Pincer Ligand─A Comparative Study
Prakash, Om LU ; Lindh, Linnea LU
; Gupta, Arvind Kumar
LU
; Hoang Hai, Yen Tran
LU
; Kaul, Nidhi
; Chábera, Pavel
LU
; Lindgren, Fredrik
; Ericsson, Tore
; Häggström, Lennart
and Strand, Daniel
LU
, et al.
(2024)
In Inorganic Chemistry
63(6).
p.2909-2918
- Contribution to journal › Article
-
Mark
Modeling Photofunctional Transition Metal Complexes
(2024)
- Thesis › Doctoral thesis (compilation)
-
Mark
How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study
- 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
Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
Wang, Meiting LU ; Fan, Baoyi ; Lu, Wenfeng ; Ryde, Ulf LU
; Chang, Yuxiao
; Han, Di
; Lu, Jiarui
; Liu, Taigang
; Gao, Qinghe
and Chen, Changpo
, et al.
(2024)
In Molecules
29(11).
- Contribution to journal › Article
-
Mark
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
Ribar, David LU
; Woodward, Clifford E.
; Nordholm, Sture
and Forsman, Jan
LU
(2024)
In The Journal of Physical Chemistry Letters
15(32).
p.8326-8333
- Contribution to journal › Article
-
Mark
Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
- Contribution to journal › Article