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2023
Mark Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics
Iyer, Siddharth ; Kumar, Avinash ; Savolainen, Anni ; Barua, Shawon ; Daub, Christopher ; Pichelstorfer, Lukas ; Roldin, Pontus ^LU ; Garmash, Olga ; Seal, Prasenjit and Kurtén, Theo , et al. (2023) In Nature Communications 14(1).
- 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 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
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 Electrical Conductance and Thermopower of β-Substituted Porphyrin Molecular Junctions─Synthesis and Transport
Xu, Hailiang ^LU ; Fan, Hao ^LU ; Luan, Yuxuan ; Yan, Shen ; Martin, León ; Miao, Ruijiao ; Pauly, Fabian ; Meyhofer, Edgar ; Reddy, Pramod and Linke, Heiner ^LU , et al. (2023) In Journal of the American Chemical Society 145(43). p.23541-23555
- Contribution to journal › Article
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 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 Computational Studies of Metalloenzymes
Torbjörnsson, Magne ^LU (2023)
- Thesis › Doctoral thesis (compilation)
Mark A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
Creutzberg, Joel ^LU and Hedegård, Erik Donovan ^LU (2023) In Physical Chemistry Chemical Physics 25(8). p.6153-6163
- Contribution to journal › Article

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