Computational Chemistry

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2023
Mark Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
Jones, Robert W. ; Auty, Alexander J. ; Wu, Guanzhi ; Persson, Petter ^LU ; Appleby, Martin V. ; Chekulaev, Dimitri ; Rice, Craig R. ; Weinstein, Julia A. ; Elliott, Paul I.P. and Scattergood, Paul A. (2023) In Journal of the American Chemical Society 145(22). p.12081-12092
- 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 Computational Studies of Metalloenzymes
Torbjörnsson, Magne ^LU (2023)
- Thesis › Doctoral thesis (compilation)
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 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 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 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 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 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 Quantum Mechanical Calculations of Redox Potentials of the Metal Clusters in Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2023) In Molecules 28(1).
- Contribution to journal › Article

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