Computational Chemistry

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2024
Mark Hydrogen bonding in glassy trehalose-water system : Insights from density functional theory and molecular dynamics simulations
Kocherbitov, Vitaly ^LU ; Music, Denis and Veryazov, Valera ^LU (2024) In Journal of Chemical Physics 160(8).
- Contribution to journal › Article
Mark Modeling Photofunctional Transition Metal Complexes
Bolano Losada, Iria ^LU (2024)
- Thesis › Doctoral thesis (compilation)
Mark How Rigidity and Conjugation of Bidentate Ligands Affect the Geometry and Photophysics of Iron N-Heterocyclic Complexes : A Comparative Study
Prakash, Om ^LU ; Chábera, Pavel ^LU ; Kaul, Nidhi ; Hlynsson, Valtýr F. ^LU ; Rosemann, Nils W. ^LU ; Losada, Iria Bolaño ^LU ; Hoang Hai, Yen Tran ^LU ; Huang, Ping ^LU ; Bendix, Jesper and Ericsson, Tore , et al. (2024) In Inorganic Chemistry 63(10). p.4461-4473
- Contribution to journal › Article
Mark H₂ formation from the E₂–E₄ states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Physical Chemistry Chemical Physics 26(2). p.1364-1375
- Contribution to journal › Article
Mark Enhanced diffusion through multivalency
Bartoš, Ladislav ; Lund, Mikael ^LU and Vacha, Robert (2024) In Soft Matter 21(2). p.179-185
- Contribution to journal › Article
Mark Strong-coupling effective-field theory for asymmetrically charged plates with counterions only
Šamaj, Ladislav ; Trizac, Emmanuel and Trulsson, Martin ^LU (2024) In Physical Review E 110(1).
- Contribution to journal › Article
Mark Rubus wahlbergii and related species in Sweden
Zhou, Mingyue ; Montes, Melanie S. ; Mattsson, Tore ; Burén, Tomas ; Hedrén, Mikael ^LU and Ryde, Ulf ^LU (2024) In Nordic Journal of Botany 2024(9).
- Contribution to journal › Article
Mark Quantum refinement in real and reciprocal space using the Phenix and ORCA software
Lundgren, Kristoffer J.M. ^LU ; Caldararu, Octav ^LU ; Oksanen, Esko and Ryde, Ulf ^LU (2024) In IUCrJ 11(Pt 6). p.921-937
- Contribution to journal › Article
Mark Exploring the factors influencing the ketoenamine-enolimine tautomeric equilibrium of pyridoxal 5′-phosphate in branched-chain aminotransferases
Li, Xue ; Yu, He ; Sun, Jiaqi and Sun, Xiaoli ^LU (2024) In Molecular Catalysis 569.
- Contribution to journal › Article
Mark Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models
Hatch, Harold W. ; Bergonzo, Christina ; Blanco, Marco A. ; Yuan, Guangcui ; Grudinin, Sergei ; Lund, Mikael ^LU ; Curtis, Joseph E. ; Grishaev, Alexander V. ; Liu, Yun and Shen, Vincent K. (2024) In Journal of Chemical Physics 161(9).
- Contribution to journal › Article

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