Computational Chemistry

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2024
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
2023
Mark A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
Lorentzon, Johan ^LU (2023)
- Thesis › Doctoral thesis (compilation)
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 Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
Ridolfi, Andrea ^LU ; Cardellini, Jacopo ; Gashi, Fatlinda ^LU ; van Herwijnen, Martijn J.C. ; Trulsson, Martin ^LU ; Campos-Terán, José ^LU ; H. M. Wauben, Marca ; Berti, Debora ; Nylander, Tommy ^LU and Stenhammar, Joakim ^LU (2023) In Journal of Colloid and Interface Science 650. p.883-891
- Contribution to journal › Article
Mark Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
Jafari, Sonia ; Ryde, Ulf ^LU and Irani, Mehdi ^LU (2023) In Scientific Reports 13(1).
- Contribution to journal › Article
Mark Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
Gunnarsson, Maria ^LU ; Larsson, Sandra ^LU ; Malak, Monika ; Ericson, Marica B. ; Topgaard, Daniel ^LU and Sparr, Emma ^LU (2023) In Biomacromolecules 24(6). p.2661-2673
- Contribution to journal › Article
Mark Free-energy studies of ligand-binding affinities
Ekberg, Vilhelm ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni ; Aquilante, Francesco ^LU ; Delcey, Mickael ^LU ; De Vico, Luca ^LU ; Guo, Meiyuan ^LU ; Nguyen, Vu ; Veryazov, Valera ^LU ; Zhou, Chen and Lindh, Roland ^LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
- Contribution to journal › Article
Mark Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
De Gracia Triviño, Juan Angel ; Delcey, Mickael G. ^LU and Wendin, Göran (2023) In Journal of Chemical Theory and Computation 19(10). p.2863-2872
- Contribution to journal › Article
Mark MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
Delcey, Mickaël G. ^LU (2023) In Wiley Interdisciplinary Reviews: Computational Molecular Science 13(6).
- Contribution to journal › Article

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