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  1. 1.
    0555098 - ÚCHP 2023 RIV US eng J - Journal Article
    Cooper, D. - Ponec, Robert - Karadakov, P.B.
    Investigating Istvan Mayer's improved definitions of bond orders and free valence for correlated singlet-state wave functions.
    International Journal of Quantum Chemistry. Roč. 122, č. 8 (2022), č. článku e26612. ISSN 0020-7608. E-ISSN 1097-461X
    Institutional support: RVO:67985858
    Keywords : improved bond order * free valence index * multicenter index * pseudo spin density matrix
    OECD category: Physical chemistry
    Impact factor: 2.2, year: 2022
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0330777
     
     
  2. 2.
    0536297 - ÚCHP 2021 RIV DE eng J - Journal Article
    Cooper, D.L. - de Lange, J.H. - Ponec, Robert
    Comparison of DAFH and FALDI‑like approaches.
    Theoretical Chemistry Accounts. Roč. 139, č. 12 (2020), č. článku 179. ISSN 1432-881X. E-ISSN 1432-2234
    Institutional support: RVO:67985858
    Keywords : domain averaged Fermi hole (DAFH) analysis * delocalized and interatomic (FALDI) charge density decomposition * shared-electron distribution index (SEDI)
    OECD category: Physical chemistry
    Impact factor: 1.702, year: 2020
    Method of publishing: Open access
    file:///C:/Users/jirsova/AppData/Local/Temp/Cooper2020_Article_ComparisonOfDAFHAndFALDI-likeA.pdf
    Permanent Link: http://hdl.handle.net/11104/0314094
    FileDownloadSizeCommentaryVersionAccess
    TCA_DAFHvsFALDI.pdf02 MBPublisher’s postprintopen-access
     
     
  3. 3.
    0533432 - ÚCHP 2021 RIV CH eng J - Journal Article
    Ponec, Robert - Cooper, D.L. - Karadakov, P.B.
    Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-State Aromaticity?
    Molecules. Roč. 25, č. 20 (2020), č. článku 4791. E-ISSN 1420-3049
    Institutional support: RVO:67985858
    Keywords : excited-state aromaticity reversals * multicentre bond indices * molecular similarity
    OECD category: Physical chemistry
    Impact factor: 4.412, year: 2020
    Method of publishing: Open access
    https://www.mdpi.com/1420-3049/25/20/4791
    Permanent Link: http://hdl.handle.net/11104/0311815
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    molecules_RP_DLC_PK.pdf0317.1 KBPublisher’s postprintopen-access
     
     
  4. 4.
    0522219 - ÚCHP 2021 RIV US eng J - Journal Article
    Penotti, F.E. - Cooper, D.L. - Karadakov, P.B. - Ponec, Robert
    Nature of the chemical bonding in D3h [MH3M]+ cations(M = Be, Mg).
    International Journal of Quantum Chemistry. Roč. 120, č. 11 (2020), č. článku e26183. ISSN 0020-7608. E-ISSN 1097-461X
    Institutional support: RVO:67985858
    Keywords : domain-averaged Fermi hole analysis * localized natural orbitals * ultrashort metalmetal distances
    OECD category: Physical chemistry
    Impact factor: 2.444, year: 2020
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0307837
    FileDownloadSizeCommentaryVersionAccess
    0522219.pdf21.3 MBPublisher’s postprintrequire
     
     
  5. 5.
    0507047 - ÚCHP 2020 RIV CZ eng J - Journal Article
    Ponec, Robert - Cooper, D.L.
    Theoretical investigations of the chemical bonding in MM'O-2 clusters (M, M' = Be, Mg, Ca).
    Journal of Molecular Modeling. Roč. 24, č. 9 (2018), č. článku 226. ISSN 1610-2940. E-ISSN 0948-5023.
    [International Conference on Systems and Processes in Physics, Chemistry and Biology (ICSPPCB) in honor of Pratim K. Chattaraj on his Sixtieth Birthday. Silchar, 01.03.2018-03.03.2018]
    Institutional support: RVO:67985858
    Keywords : domain-averaged Fermi hole analysis * localized natural orbitals * multicenter bond indices
    OECD category: Physical chemistry
    Impact factor: 1.335, year: 2018
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0298141
    FileDownloadSizeCommentaryVersionAccess
    0507047.pdf01.3 MBAuthor’s postprintrequire
     
     
  6. 6.
    0488317 - ÚCHP 2019 RIV US eng J - Journal Article
    Li, W.-L. - Lu, J.-B. - Zhao, L. - Ponec, Robert - Cooper, D.L. - Li, J. - Frenking, G.
    Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.
    Journal of Physical Chemistry A. Roč. 122, č. 10 (2018), s. 2816-2822. ISSN 1089-5639. E-ISSN 1520-5215
    Grant - others:NNSFCH(CN) 21590792; NNSFCH(CN) 21433005; NNSFCH(CN) 21703099; JPY NSF(CN) BK20170964; NTU(CN) 39837123
    Institutional support: RVO:67985858
    Keywords : electronic structures * M2O2n clustery * theoretical isnights
    OECD category: Physical chemistry
    Impact factor: 2.641, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0282912
     
     
  7. 7.
    0481619 - ÚCHP 2018 RIV US eng J - Journal Article
    Ponec, Robert
    Topological Aspects of Chemical Reactivity. Destiny of Electron Pairs in Allowed and Forbidden Pericyclic Reactions.
    Journal of Physical Organic Chemistry. Roč. 30, č. 12 (2017), č. článku e3706. ISSN 0894-3230. E-ISSN 1099-1395
    Institutional support: RVO:67985858
    Keywords : curved arrow formalism * electron reorganization * pericyclic reactions
    OECD category: Organic chemistry
    Impact factor: 1.591, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0277799
     
     
  8. 8.
    0480523 - ÚCHP 2018 RIV NL eng J - Journal Article
    Cooper, D.L. - Penotti, F.E. - Ponec, Robert
    Reassessing Spin-Coupled (Full Generalized Valence Bond) Descriptions of Ozone Using Three-Center Bond Indices.
    Computational and Theoretical Chemistry. Roč. 1116, Sl (2017), s. 40-49. ISSN 2210-271X. E-ISSN 1872-7999
    Institutional support: RVO:67985858
    Keywords : full GVB and spin-coupled * PI-system in O3 * domain-averaged fermi holes
    OECD category: Physical chemistry
    Impact factor: 1.443, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0276291
    FileDownloadSizeCommentaryVersionAccess
    0480523.pdf120.9 MBAuthor’s postprintopen-access
     
     
  9. 9.
    0477207 - ÚCHP 2018 RIV US eng J - Journal Article
    Ponec, Robert - Cooper, D.L.
    Insights from Domain-Averaged Fermi Hole (DAFH) Analysis and Multicenter Bond Indices into the Nature of Be(0) Bonding.
    Structural Chemistry. Roč. 28, č. 4 (2017), s. 1033-1043. ISSN 1040-0400. E-ISSN 1572-9001
    Institutional support: RVO:67985858
    Keywords : peculiarity of Be(0) bonding * DAFH analysis * multicenter bond indices
    OECD category: Physical chemistry
    Impact factor: 2.019, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0273579
    FileDownloadSizeCommentaryVersionAccess
    0477207.pdf1832.4 KBAuthor’s postprintopen-access
     
     
  10. 10.
    0461389 - ÚCHP 2017 RIV CZ cze J - Journal Article
    Ponec, Robert
    Moderní teoretické metody analýzy elektronové struktury molekul.
    [Modern Theoretical Methods of the Analysis of Molecular Electron Structure.]
    Chemické listy. Roč. 10, č. 5 (2016), s. 323-329. ISSN 0009-2770. E-ISSN 1213-7103
    Institutional support: RVO:67985858
    Keywords : molecular structure * chemical bond * pair population analysis
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 0.387, year: 2016
    Permanent Link: http://hdl.handle.net/11104/0260993
    FileDownloadSizeCommentaryVersionAccess
    SKMBT_22316080112020.pdf12.6 MBPublisher’s postprintopen-access
     
     

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