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- 2022
-
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(2022)
In Frontiers in Chemistry
10.
- Contribution to journal › Article
-
Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
(2022)
In Solid State Phenomena
338.
p.123-128
- Contribution to journal › Article
-
From dilute to concentrated solutions of intrinsically disordered proteins: Sample preparation and data collection
(2022)
In Methods in Enzymology
677.
p.457-478
- Chapter in Book/Report/Conference proceeding › Book chapter
-
A program system for self-consistent embedded potentials for ionic crystals
(2022)
In Chemical Physics
562.
- Contribution to journal › Article
-
Benchmarking ANO-R basis set for multiconfigurational calculations
(2022)
In Electronic Structure
4(1).
- Contribution to journal › Article
-
Clustering and cross-linking of the wheat storage protein α-gliadin : A combined experimental and theoretical approach
(2022)
In International Journal of Biological Macromolecules
211.
p.592-615
- Contribution to journal › Article
-
Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments
(2022)
In Frontiers in Molecular Biosciences
9.
- Contribution to journal › Article
-
Interactions between conducting surfaces in salt solutions
(2022)
In Soft Matter
18(8).
p.1636-1643
- Contribution to journal › Article
-
Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
(2022)
In Journal of Chemical Theory and Computation
18(6).
p.3766-3780
- Contribution to journal › Article
-
Molecular dynamics simulations and solid-state nuclear magnetic resonance spectroscopy measurements of C–H bond order parameters and effective correlation times in a POPC-GM3 bilayer
(2022)
In Physical Chemistry Chemical Physics
24(41).
p.25588-25601
- Contribution to journal › Article