Computational Chemistry

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2023
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 From dilute to concentrated solutions of intrinsically disordered proteins : Interpretation and analysis of collected data
Lenton, Samuel ^LU ; Fagerberg, Eric ^LU ; Tully, Mark and Skepö, Marie ^LU (2023) In Methods in Enzymology 678. p.299-330
- Chapter in Book/Report/Conference proceeding › Book chapter
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 Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
Stenberg, Samuel ^LU ; Vo, Phuong ; Woodward, Clifford E. and Forsman, Jan ^LU (2023) In Electrochimica Acta 437.
- Contribution to journal › Article
Mark Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
Furikado, Ippei ; Forsman, Jan ^LU and Nylander, Tommy ^LU (2023) In Analytical Chemistry 95(41). p.15286-15292
- Contribution to journal › Article
Mark A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
Lorentzon, Johan ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
Arumughan, Vishnu ; Özeren, Hüsamettin Deniz ; Hedenqvist, Mikael ; Skepö, Marie ^LU ; Nypelö, Tiina ; Hasani, Merima and Larsson, Anette ^LU (2023) In Langmuir : the ACS journal of surfaces and colloids 39(42). p.15014-15021
- 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 ^LU and Chan, Garnet Kin-Lic (2023) In The Journal of chemical physics 159(4).
- Contribution to journal › Article
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 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

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