Computational Chemistry

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2024
Mark Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
Scott, Mikael ^LU ; Rodrigues, Gabriel L.S. ^LU ; Li, Xin and Delcey, Mickael G. ^LU (2024) In Journal of Chemical Theory and Computation 20(6).
- Contribution to journal › Article
Mark Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
Bakker, Michael J. ^LU ; Sørensen, Henrik V. ^LU and Skepö, Marie ^LU (2024) In Journal of Chemical Theory and Computation 20(3). p.1423-1433
- Contribution to journal › Article
Mark Lipid shape and packing are key for optimal design of pH-sensitive mRNA lipid nanoparticles
Tesei, Giulio ^LU ; Hsiao, Ya Wen ; Dabkowska, Aleksandra ; Grõnberg, Gunnar ; Arteta, Marianna Yanez ; Ulkoski, David ; Bray, David J. ; Trulsson, Martin ^LU ; Ulander, Johan and Lund, Mikael ^LU , et al. (2024) In Proceedings of the National Academy of Sciences of the United States of America 121(2).
- 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 Perspective: multi-configurational methods in bio-inorganic chemistry
Jørgensen, Frederik K. ; Delcey, Mickaël G. ^LU and Hedegård, Erik D. ^LU (2024) In Physical Chemistry Chemical Physics 26(25). p.17443-17455
- Contribution to journal › Scientific review
Mark Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
Guo, Meiyuan ^LU ; Temperton, Robert ^LU ; D’Acunto, Giulio ; Johansson, Niclas ^LU ; Jones, Rosemary ^LU ; Handrup, Karsten ^LU ; Ringelband, Sven ^LU ; Prakash, Om ^LU ; Fan, Hao ^LU and de Groot, Lisa H. M. ^LU , et al. (2024) In Inorganic Chemistry 63(27). p.12457-12468
- Contribution to journal › Article
Mark Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
Jiang, Hao ^LU and Ryde, Ulf ^LU (2024) In Inorganic Chemistry 63(34). p.15951-15963
- Contribution to journal › Article
Mark Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
Ribar, David ^LU ; Woodward, Clifford E. ; Nordholm, Sture and Forsman, Jan ^LU (2024) In The Journal of Physical Chemistry Letters 15(32). p.8326-8333
- Contribution to journal › Article
Mark Unraveling the Binding Mode of Cyclic Adenosine–Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations
Wang, Meiting ^LU ; Fan, Baoyi ; Lu, Wenfeng ; Ryde, Ulf ^LU ; Chang, Yuxiao ; Han, Di ; Lu, Jiarui ; Liu, Taigang ; Gao, Qinghe and Chen, Changpo , et al. (2024) In Molecules 29(11).
- Contribution to journal › Article
Mark QM/MM Studies of Nitrogenase
Jiang, Hao ^LU (2024)
- Thesis › Doctoral thesis (compilation)

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