Computational Chemistry

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2023
Mark Computational Studies of Metalloenzymes
Torbjörnsson, Magne ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
Lorentzon, Johan ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Phase transitions of ionic fluids in nanoporous electrodes
Emrani, Ayeh ^LU ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In European Physical Journal E 46(10).
- Contribution to journal › Article
Mark Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
Losada, Iria Bolaño ^LU and Persson, Petter ^LU (2023) In Chemical Science 14(47). p.13713-13721
- Contribution to journal › Article
Mark Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
Furikado, Ippei ; Forsman, Jan ^LU and Nylander, Tommy ^LU (2023) In Analytical Chemistry 95(41). p.15286-15292
- Contribution to journal › Article
Mark An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
Larsson, Dennis ^LU and Veryazov, Valera ^LU (2023) In The Journal of chemical physics 159(11).
- Contribution to journal › Article
Mark Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
Jiang, Hao ^LU ; Lundgren, Kristoffer j. m. ^LU and Ryde, Ulf ^LU (2023) In Inorganic Chemistry 62(48). p.19433-19445
- Contribution to journal › Article
Mark Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
Arumughan, Vishnu ; Özeren, Hüsamettin Deniz ; Hedenqvist, Mikael ; Skepö, Marie ^LU ; Nypelö, Tiina ; Hasani, Merima and Larsson, Anette ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(42). p.15014-15021
- Contribution to journal › Article
Mark Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
Zhai, Huanchen ; Lee, Seunghoon ^LU ; Cui, Zhi Hao ; Cao, Lili ^LU ; Ryde, Ulf ^LU and Chan, Garnet Kin Lic (2023) In Journal of Physical Chemistry A 127(47). p.9974-9984
- Contribution to journal › Article
Mark A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
Yousefian, Zakiyeh ^LU (2023)
- Thesis › Licentiate thesis

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