Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387309050> ?p ?o ?g. }
Showing items 1 to 59 of
59
with 100 items per page.
- W4387309050 abstract "Nanoscopic systems exhibit diverse molecular substructures by which they facilitate spe- cific functions. Theoretical models of them, which aim at describing, understanding, and predicting these capabilities, are difficult to build. Viable quantum-classical hybrid mod- els come with specific challenges regarding atomistic structure construction and quantum region selection. Moreover, if their dynamics are mapped onto a state-to-state mecha- nism such as a chemical reaction network, its exhaustive exploration will be impossible due to the combinatorial explosion of the reaction space. Here, we introduce a quantum magnifying glass that allows one to interactively manipulate nanoscale structures at the quantum level. The quantum magnifying glass seamlessly combines autonomous model parametrization, ultra-fast quantum mechanical calculations, and automated reaction ex- ploration. It represents a unique approach to investigate complex reaction sequences in a physically consistent manner with unprecedented effortlessness in real time. We demon- strate these features for reactions in bio-macromolecules and metal-organic frameworks, diverse systems that highlight general applicability." @default.
- W4387309050 created "2023-10-04" @default.
- W4387309050 creator A5065233659 @default.
- W4387309050 creator A5071155016 @default.
- W4387309050 creator A5084771027 @default.
- W4387309050 date "2023-10-03" @default.
- W4387309050 modified "2023-10-05" @default.
- W4387309050 title "Quantum Magnifying Glass for Chemistry at the Nanoscale" @default.
- W4387309050 doi "https://doi.org/10.26434/chemrxiv-2023-t10sc" @default.
- W4387309050 hasPublicationYear "2023" @default.
- W4387309050 type Work @default.
- W4387309050 citedByCount "0" @default.
- W4387309050 crossrefType "posted-content" @default.
- W4387309050 hasAuthorship W4387309050A5065233659 @default.
- W4387309050 hasAuthorship W4387309050A5071155016 @default.
- W4387309050 hasAuthorship W4387309050A5084771027 @default.
- W4387309050 hasBestOaLocation W43873090501 @default.
- W4387309050 hasConcept C121332964 @default.
- W4387309050 hasConcept C121864883 @default.
- W4387309050 hasConcept C15706264 @default.
- W4387309050 hasConcept C171250308 @default.
- W4387309050 hasConcept C186060115 @default.
- W4387309050 hasConcept C192562407 @default.
- W4387309050 hasConcept C202887219 @default.
- W4387309050 hasConcept C41008148 @default.
- W4387309050 hasConcept C45206210 @default.
- W4387309050 hasConcept C62520636 @default.
- W4387309050 hasConcept C74902906 @default.
- W4387309050 hasConcept C84114770 @default.
- W4387309050 hasConcept C86803240 @default.
- W4387309050 hasConceptScore W4387309050C121332964 @default.
- W4387309050 hasConceptScore W4387309050C121864883 @default.
- W4387309050 hasConceptScore W4387309050C15706264 @default.
- W4387309050 hasConceptScore W4387309050C171250308 @default.
- W4387309050 hasConceptScore W4387309050C186060115 @default.
- W4387309050 hasConceptScore W4387309050C192562407 @default.
- W4387309050 hasConceptScore W4387309050C202887219 @default.
- W4387309050 hasConceptScore W4387309050C41008148 @default.
- W4387309050 hasConceptScore W4387309050C45206210 @default.
- W4387309050 hasConceptScore W4387309050C62520636 @default.
- W4387309050 hasConceptScore W4387309050C74902906 @default.
- W4387309050 hasConceptScore W4387309050C84114770 @default.
- W4387309050 hasConceptScore W4387309050C86803240 @default.
- W4387309050 hasLocation W43873090501 @default.
- W4387309050 hasOpenAccess W4387309050 @default.
- W4387309050 hasPrimaryLocation W43873090501 @default.
- W4387309050 hasRelatedWork W1977573321 @default.
- W4387309050 hasRelatedWork W2023633725 @default.
- W4387309050 hasRelatedWork W2467323641 @default.
- W4387309050 hasRelatedWork W2952878013 @default.
- W4387309050 hasRelatedWork W2964293861 @default.
- W4387309050 hasRelatedWork W2990126752 @default.
- W4387309050 hasRelatedWork W3100980076 @default.
- W4387309050 hasRelatedWork W4387309050 @default.
- W4387309050 hasRelatedWork W789577844 @default.
- W4387309050 hasRelatedWork W2129506998 @default.
- W4387309050 isParatext "false" @default.
- W4387309050 isRetracted "false" @default.
- W4387309050 workType "article" @default.