Search results

  1. 1.
    0521856 - ÚOCHB 2021 RIV DE eng J - Journal Article
    Presti, D. - Kadlec, Jan - Truhlar, D. G. - Gagliardi, L.
    Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies.
    Theoretical Chemistry Accounts. Roč. 139, č. 2 (2020), č. článku 30. ISSN 1432-881X. E-ISSN 1432-2234
    Institutional support: RVO:61388963
    Keywords : excitation energies * bond energies * benchmark * MC-PDFT * pair-density * on-top pair-density functionals
    OECD category: Physical chemistry
    Impact factor: 1.702, year: 2020
    Method of publishing: Limited access
    https://link.springer.com/article/10.1007/s00214-019-2539-6
    Permanent Link: http://hdl.handle.net/11104/0306408
     
     
  2. 2.
    0470209 - ÚCHP 2017 DE eng C - Conference Paper (international conference)
    Ponec, Robert
    Topological Approach to Chemical Reactivity. Destiny of Electron Pairs in Allowed and Forbidden Pericyclic Reactions.
    Book of Abstracts. 2016, s. 28. ISBN N.
    [ChemBond 2016 Chemical Bonding in Position Space. Dresden (DE), 27.11.2016-01.12.2016]
    Institutional support: RVO:67985858
    Keywords : organic chemistry * chemical bond * pair density
    Subject RIV: CC - Organic Chemistry
    Permanent Link: http://hdl.handle.net/11104/0267909
    FileDownloadSizeCommentaryVersionAccess
    SKMBT_22316120210580.pdf1430.5 KBPublisher’s postprintopen-access
     
     
  3. 3.
    0104778 - UCHP-M 20040032 PL eng A - Abstract
    Ponec, Robert
    Domain Averaged Fermi Holes. A New Tool for the Analysis and Visualization of Chemical Bonding.
    Books of Abstrats. 2004. s. 1.
    [Pomeranian Quantum Chemistry and Physics Workshop. Electronic Structure of Atoms and Molecules. 20.05.2004-23.05.2004, Pobierowo]
    R&D Projects: GA AV ČR IAA4072403
    Institutional research plan: CEZ:AV0Z4072921
    Keywords : chemical bond * Fermi holes * pair density
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Permanent Link: http://hdl.handle.net/11104/0012044
     
     


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