Computational Chemistry
121 – 130 of 1157
- show: 10
- |
- sort: year (new to old)
Close
Embed this list
<iframe src=""
width=""
height=""
allowtransparency="true"
frameborder="0">
</iframe>
- 2022
-
Mark
Modeling of inorganic ions in aqueous solution
(2022)
- Thesis › Doctoral thesis (compilation)
-
Mark
Counterintuitive Electrostatics upon Metal Ion Coordination to a Receptor with Two Homotopic Binding Sites
Aspelin, Vidar LU ; Lidskog, Anna LU ; Solano Arribas, Carlos ; Hervø-Hansen, Stefan LU ; Stenqvist, Björn LU ; Chudoba, Richard LU
; Wärnmark, Kenneth
LU
and Lund, Mikael
LU
(2022)
In Journal of the American Chemical Society
144(7).
p.2921-2932
- Contribution to journal › Article
-
Mark
A modified Jarzynski free-energy estimator to eliminate non-conservative forces and its application in nanoparticle-membrane interactions
Hosseini, Atiyeh Najla ; Lund, Mikael LU
and Ejtehadi, Mohammad Reza
(2022)
In Physical Chemistry Chemical Physics
24(6).
p.3647-3654
- Contribution to journal › Article
-
Mark
Anion-cation contrast of small molecule solvation in salt solutions
Hervø-Hansen, Stefan LU ; Heyda, Jan ; Lund, Mikael LU
and Matubayasi, Nobuyuki
(2022)
In Physical Chemistry Chemical Physics
24(5).
p.3238-3249
- Contribution to journal › Article
-
Mark
Towards a multiconfigurational description of the electronic structure in solids
(2022)
- Thesis › Doctoral thesis (compilation)
-
Mark
Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
Markgren, Joel LU ; Rasheed, Faiza ; Hedenqvist, Mikael S. ; Skepö, Marie LU
and Johansson, Eva
(2022)
In International Journal of Biological Macromolecules
211.
p.592-615
- Contribution to journal › Article
-
Mark
Extending relativistic linear response theory to address solvent effects
(2022)
- Thesis › Doctoral thesis (compilation)
-
Mark
Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao LU
; Svensson, Oskar K. G.
LU
; Cao, Lili
LU
and Ryde, Ulf
LU
(2022)
In Angewandte Chemie (International edition)
61(39).
- Contribution to journal › Article
-
Mark
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
- Contribution to journal › Article
-
Mark
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water Networks
Ekberg, Vilhelm LU ; L. Samways, Marley ; Misini Ignjatović, Majda LU ; W. Essex, Jonathan and Ryde, Ulf LU
(2022)
In ACS Physical Chemistry Au
2(3).
p.247-259
- Contribution to journal › Article