Computational Chemistry

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2022
Mark Boundary-Monte Carlo Method for Neutral and Charged Confined Fluids
Vo, Phuong ; Forsman, Jan ^LU and Woodward, Clifford E. (2022) In Journal of Chemical Theory and Computation 18(6). p.3766-3780
- Contribution to journal › Article
Mark Computationally enhanced X-ray diffraction analysis of a gold(III) complex interacting with the human telomeric DNA G-quadruplex. Unravelling non-unique ligand positioning
Cirri, Damiano ; Bazzicalupi, Carla ; Ryde, Ulf ^LU ; Bergmann, Justin ^LU ; Binacchi, Francesca ; Nocentini, Alessio ; Pratesi, Alessandro ; Gratteri, Paola and Messori, Luigi (2022) In International Journal of Biological Macromolecules 211. p.506-513
- Contribution to journal › Article
Mark Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
Jafari, Sonia ; Tavares Santos, Yakini A. ; Bergmann, Justin ^LU ; Irani, Mehdi ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(16). p.5991-6007
- Contribution to journal › Article
Mark Benchmarking ANO-R basis set for multiconfigurational calculations
Larsson, E D ^LU ; Zobel, J P ^LU and Veryazov, V ^LU (2022) In Electronic Structure 4(1).
- Contribution to journal › Article
Mark Thermodynamically Favourable States in the Reaction of Nitrogenase without Dissociation of any Sulfide Ligand
Jiang, Hao ^LU and Ryde, Ulf ^LU (2022) In Chemistry - A European Journal 28(14).
- Contribution to journal › Article
Mark On stability and relaxation techniques for partitioned fluid-structure interaction simulations
Lorentzon, Johan ^LU and Revstedt, Johan ^LU (2022) In Engineering Reports 4(10).
- Contribution to journal › Article
Mark The influence of hydrodynamic damping on the motion of an immersed elastic cantilever
Lorentzon, J. ^LU ; Revstedt, J. ^LU and Austrell, P.E. ^LU (2022) In European Journal of Mechanics B - Fluids 95.
- Contribution to journal › Article
Mark Interactions between conducting surfaces in salt solutions
Stenberg, Samuel ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2022) In Soft Matter 18(8). p.1636-1643
- Contribution to journal › Article
Mark Polymer-Mediated Interactions and Phase Behaviour of Polymer-Particle Dispersions
Haddadi, Sara ^LU (2022)
- Thesis › Doctoral thesis (compilation)
Mark Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU and Greco, Claudio ^LU (2022) In ChemPhysChem 23(8).
- Contribution to journal › Article

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