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2023
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 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
2022
Mark New relativistic quantum chemical methods for understanding light-induced therapeutics
Hedegård, Erik Donovan ^LU and Creutzberg, Joel ^LU (2022) In Dalton Transactions 51(42). p.16055-16064
- Contribution to journal › Scientific review
Mark Unraveling the Reaction Mechanism of Mo/Cu CO Dehydrogenase Using QM/MM Calculations
Ritacca, Alessandra G. ; Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU ; Sicilia, Emilia and Greco, Claudio ^LU (2022) In ACS Catalysis 12(12). p.7336-7343
- Contribution to journal › Article
Mark Multiscale Modelling of Atomistic Structure of Calcium Silicate Hydrate
Abrikosov, Alexei I. and Veryazov, Valera ^LU (2022) In Solid State Phenomena 338. p.123-128
- Contribution to journal › Article
Mark QM/MM Study of Partial Dissociation of S2B for the E₂ Intermediate of Nitrogenase
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(45). p.18067-18076
- Contribution to journal › Article
Mark Proton Transfer Pathways in Nitrogenase with and without Dissociated S2B
Jiang, Hao ^LU ; Svensson, Oskar K. G. ^LU ; Cao, Lili ^LU and Ryde, Ulf ^LU (2022) In Angewandte Chemie (International edition) 61(39).
- Contribution to journal › Article
Mark Can Water Act as a Nucleophile in CO Oxidation Catalysed by Mo/Cu CO-Dehydrogenase? Answers from Theory
Rovaletti, Anna ; Moro, Giorgio ; Cosentino, Ugo ; Ryde, Ulf ^LU and Greco, Claudio ^LU (2022) In ChemPhysChem 23(8).
- Contribution to journal › Article
Mark Structure of an Ultrathin Oxide on Pt₃Sn(111) Solved by Machine Learning Enhanced Global Optimization**
Merte, Lindsay R. ^LU ; Bisbo, Malthe Kjær ; Sokolović, Igor ; Setvín, Martin ; Hagman, Benjamin ^LU ; Shipilin, Mikhail ^LU ; Schmid, Michael ; Diebold, Ulrike ; Lundgren, Edvin ^LU and Hammer, Bjørk (2022) In Angewandte Chemie - International Edition 61(25).
- Contribution to journal › Article
Mark Benchmark Study of Redox Potential Calculations for Iron-Sulfur Clusters in Proteins
Jafari, Sonia ; Tavares Santos, Yakini A. ; Bergmann, Justin ^LU ; Irani, Mehdi ^LU and Ryde, Ulf ^LU (2022) In Inorganic Chemistry 61(16). p.5991-6007
- Contribution to journal › Article

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