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OpenMolcas: From Source Code to Insight.
J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1.
J Chem Theory Comput. 2019.
PMID: 31509407
Free article.
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks.
Creutzberg J, Hedegård ED.
Creutzberg J, et al.
J Chem Theory Comput. 2022 Jun 14;18(6):3671-3686. doi: 10.1021/acs.jctc.1c01249. Epub 2022 May 13.
J Chem Theory Comput. 2022.
PMID: 35549262
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The role of the active site tyrosine in the mechanism of lytic polysaccharide monooxygenase.
McEvoy A, Creutzberg J, Singh RK, Bjerrum MJ, Hedegård ED.
McEvoy A, et al. Among authors: creutzberg j.
Chem Sci. 2020 Nov 4;12(1):352-362. doi: 10.1039/d0sc05262k.
Chem Sci. 2020.
PMID: 34163601
Free PMC article.
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Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells.
Creutzberg J , Hedegård ED .
Creutzberg J , et al.
Phys Chem Chem Phys. 2020 Dec 7;22(46):27013-27023. doi: 10.1039/d0cp05143h.
Phys Chem Chem Phys. 2020.
PMID: 33210700
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New relativistic quantum chemical methods for understanding light-induced therapeutics.
Hedegård ED, Creutzberg J.
Hedegård ED, et al. Among authors: creutzberg j.
Dalton Trans. 2022 Nov 1;51(42):16055-16064. doi: 10.1039/d2dt02233h.
Dalton Trans. 2022.
PMID: 36214101
Review.
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Computing Decay Widths of Autoionizing Rydberg States with Complex-Variable Coupled-Cluster Theory.
Creutzberg J, Skomorowski W, Jagau TC.
Creutzberg J, et al.
J Phys Chem Lett. 2023 Dec 14;14(49):10943-10950. doi: 10.1021/acs.jpclett.3c02931. Epub 2023 Nov 30.
J Phys Chem Lett. 2023.
PMID: 38035381
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A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes.
Creutzberg J, Hedegård ED.
Creutzberg J, et al.
Phys Chem Chem Phys. 2023 Feb 22;25(8):6153-6163. doi: 10.1039/d2cp04937f.
Phys Chem Chem Phys. 2023.
PMID: 36752122
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