Computational Chemistry

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2023
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 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 Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
Vysotskiy, Victor P. ^LU ; Torbjörnsson, Magne ^LU ; Jiang, Hao ^LU ; Larsson, Dennis ^LU ; Cao, Lili ^LU ; Ryde, Ulf ^LU ; Zhai, Huanchen ; Lee, Seunghoon and Chan, Garnet Kin-Lic (2023) In The Journal of chemical physics 159(4).
- Contribution to journal › Article
Mark Ground State Configurations and Metastable Phases of Charged Linear Rods
Sewring, Tor ^LU and Trulsson, Martin ^LU (2023) In ACS Omega 8(6). p.6040-6051
- Contribution to journal › Article
Mark N2 binding to the E0–E4 states of nitrogenase
Jiang, Hao ^LU and Ryde, Ulf ^LU (2023) In Dalton Transactions 52(26). p.9104-9120
- Contribution to journal › Article
Mark Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
Rosemann, Nils W. ^LU ; Lindh, Linnea ^LU ; Bolaño Losada, Iria ^LU ; Kaufhold, Simon ^LU ; Prakash, Om ^LU ; Ilic, Aleksandra ^LU ; Schwarz, Jesper ^LU ; Wärnmark, Kenneth ^LU ; Chábera, Pavel ^LU and Yartsev, Arkady ^LU , et al. (2023) In Chemical Science 14(13). p.3569-3579
- Contribution to journal › Article
Mark Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
Eriksson Skog, Amanda ^LU ; Corucci, Giacomo ; Tully, Mark D ; Fragneto, Giovanna ; Gerelli, Yuri and Skepö, Marie ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(22). p.7694-7706
- Contribution to journal › Article
Mark A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
Meelua, Wijitra ; Wanjai, Tanchanok ; Thinkumrob, Natechanok ; Oláh, Julianna ; Cairns, James R.Ketudat ; Hannongbua, Supa ; Ryde, Ulf ^LU and Jitonnom, Jitrayut (2023) In Physical Chemistry Chemical Physics 25(12). p.8767-8778
- 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

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