{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Urdaniz C"],"funding":["Institute for Basic Science"],"pagination":["2173-2181"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11891900"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["129(9)"],"pubmed_abstract":["The search for molecular or colloidal building units capable of autonomously organized configurations has been a long-standing endeavor that has resulted in the development of innovative material categories, such as metal-organic and covalent organic or long-range molecular networks. In particular, the possibility of using molecules on surfaces to create specific architectures, for example, those containing nanostructures of <i>S</i> = 1/2 molecular spin, can enable versatile quantum materials and the exploration of future quantum devices. Transition-metal phthalocyanines are particularly attractive candidates as they are stable molecules that can host spin-bearing transition-metal ions in a planar conjugated ring. Here, we use density functional theory calculations to systematically study"],"journal":["The journal of physical chemistry. A"],"pubmed_title":["Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces."],"pmcid":["PMC11891900"],"funding_grant_id":["IBS-R027-D1"],"pubmed_authors":["Wolf C","Reina-Galvez J","Urdaniz C","Yu J","Taherpour S"],"additional_accession":[]},"is_claimable":false,"name":"Transition-Metal Phthalocyanines as Versatile Building Blocks for Molecular Qubits on Surfaces.","description":"The search for molecular or colloidal building units capable of autonomously organized configurations has been a long-standing endeavor that has resulted in the development of innovative material categories, such as metal-organic and covalent organic or long-range molecular networks. In particular, the possibility of using molecules on surfaces to create specific architectures, for example, those containing nanostructures of <i>S</i> = 1/2 molecular spin, can enable versatile quantum materials and the exploration of future quantum devices. Transition-metal phthalocyanines are particularly attractive candidates as they are stable molecules that can host spin-bearing transition-metal ions in a planar conjugated ring. Here, we use density functional theory calculations to systematically study","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Mar","modification":"2025-04-22T20:47:30.289Z","creation":"2025-04-06T03:22:17.676Z"},"accession":"S-EPMC11891900","cross_references":{"pubmed":["39979121"],"doi":["10.1021/acs.jpca.4c07627"]}}