Browsing Kjemisk institutt by Author "Lang, Lucas"

Now showing items 1-3 of 3

  • A Quantum Definition of Molecular Structure 
    Lang, Lucas; Cezar, Henrique Musseli; Adamowicz, Ludwik; Pedersen, Thomas Bondo (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Viewing molecular structure as a manifestation of strong statistical ...
  • Deep learning metal complex properties with natural quantum graphs 
    Kneiding, Hannes; Lukin, Ruslan; Lang, Lucas; Reine, Simen; Pedersen, Thomas Bondo; De Bin, Riccardo; Balcells, David (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Machine learning can make a strong contribution to accelerating the discovery of transition metal complexes (TMC). These compounds will play a key role in the development of new technologies for which there is an urgent ...
  • Theoretical analysis of the long-distance limit of NMR chemical shieldings 
    Lang, Lucas; Ravera, Enrico; Parigi, Giacomo; Luchinat, Claudio; Neese, Frank (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2022)
    After some years of controversy, it was recently demonstrated how to obtain the correct long-distance limit [point-dipole approximation (PDA)] of pseudo-contact nuclear magnetic resonance chemical shifts from rigorous ...