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- 2022
-
Mark
Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
Ritacca, Alessandra G. ; Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf LU
; Sicilia, Emilia
and Greco, Claudio
LU
(2022)
In ACS Catalysis
12(12).
p.7336-7343
- 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
Aggregation of gluten proteins - from wheat seed biology to hydrogels : Scientific modelling based primarily on Monte-Carlo and HPLC methods
(2022)
- Thesis › Doctoral thesis (compilation)
-
Mark
The origin of enhanced O2+ production from photoionized CO2 clusters
Ganguly, Smita LU ; Barreiro, Darío ; Walsh, Noelle LU ; Oostenrijk, Bart LU ; Sorensen, Stacey L LU
; Díaz-Tendero, Sergio
and Gisselbrecht, Mathieu
LU
(2022)
In Communications Chemistry
- Contribution to journal › Article
-
Mark
Modeling difference x-ray scattering observations from an integral membrane protein within a detergent micelle
- Contribution to journal › Article
-
Mark
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
- Contribution to journal › Article
-
Mark
Electronic polarization effects on membrane translocation of anti-cancer drugs
Najla Hosseini, Atiyeh ; Lund, Mikael LU
and Ejtehadi, Mohammad Reza
(2022)
In Physical Chemistry Chemical Physics
24(20).
p.12281-12292
- Contribution to journal › Article
-
Mark
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
- Contribution to journal › Article
-
Mark
A program system for self-consistent embedded potentials for ionic crystals
- Contribution to journal › Article