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2020
Mark Is density functional theory accurate for lytic polysaccharide monooxygenase enzymes
Larsson, Ernst D. ^LU ; Dong, Geng ^LU ; Veryazov, Valera ^LU ; Ryde, Ulf ^LU and Hedegård, Erik D. ^LU (2020) In Dalton Transactions 49(5). p.1501-1512
- Contribution to journal › Article
Mark Quantum Mechanics/Molecular Mechanics Study of the Reaction Mechanism of Glyoxalase I
Jafari, Sonia ; Ryde, Ulf ^LU ; Fouda, Adam Emad Ahmed ; Alavi, Fatemeh Sadat ; Dong, Geng ^LU and Irani, Mehdi ^LU (2020) In Inorganic Chemistry 59. p.2594-2603
- Contribution to journal › Article
2018
Mark Exploration of H₂ binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Dong, Geng ^LU ; Ryde, Ulf ^LU ; Aa Jensen, Hans Jørgen and Hedegård, Erik D. ^LU (2018) In Physical Chemistry Chemical Physics 20(2). p.794-801
- Contribution to journal › Article
Mark Insight into the reaction mechanism of lipoyl synthase : a QM/MM study
Dong, Geng ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2018) In Journal of Biological Inorganic Chemistry 23(2). p.221-229
- Contribution to journal › Article
Mark Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
Dong, Geng ^LU ; Phung, Quan Manh ; Pierloot, Kristine and Ryde, Ulf ^LU (2018) In Inorganic Chemistry 57(24). p.15289-15298
- Contribution to journal › Article
Mark Reaction mechanism of metalloenzymes studied by theoretical methods
Dong, Geng ^LU (2018)
- Thesis › Doctoral thesis (compilation)
Mark Reaction mechanism of formate dehydrogenase studied by computational methods
Dong, Geng ^LU and Ryde, Ulf ^LU (2018) In Journal of Biological Inorganic Chemistry 23(8). p.1243-1254
- Contribution to journal › Article
2017
Mark H₂ binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
Dong, Geng ^LU ; Phung, Quan Manh ; Hallaert, Simon D. ; Pierloot, Kristine and Ryde, Ulf ^LU (2017) In Physical Chemistry Chemical Physics 19(16). p.10590-10601
- Contribution to journal › Article
Mark Effect of the protein ligand in DMSO reductase studied by computational methods
Dong, Geng ^LU and Ryde, Ulf ^LU (2017) In Journal of Inorganic Biochemistry 171. p.45-51
- Contribution to journal › Article
2016
Mark Protonation states of intermediates in the reaction mechanism of [NiFe] hydrogenase studied by computational methods.
Dong, Geng ^LU and Ryde, Ulf ^LU (2016) In Journal of Biological Inorganic Chemistry 21(3). p.383-394
- Contribution to journal › Article

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your query:: Remove author: Dong, Geng (LU); Remove department: Computational Chemistry