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Records found: 18  
Your query: Author Sysno/Doc.kind = "^cav_un_auth 0204098 zj^"
    1.
    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
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    TCA_DAFHvsFALDI.pdf02 MBPublisher’s postprintopen-access
     
     
    2.
    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
     
     
    3.
    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
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    0522219.pdf21.3 MBPublisher’s postprintrequire
     
     
    4.
    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
     
     
    5.
    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
     
     
    6.
    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
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    0480523.pdf120.9 MBAuthor’s postprintopen-access
     
     
    7.
    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
     
     
    8.
    0458735 - ÚCHP 2017 RIV GB eng J - Journal Article
    Cooper, D.L. - Ponec, Robert - Kohout, M.
    New Insights from Domain-averaged Fermi holes and Bond Order Analysis into the Bonding Conundrum in C2.
    Molecular Physics. Roč. 114, 7-8 (2016), s. 1270-1284. ISSN 0026-8976. E-ISSN 1362-3028
    Institutional support: RVO:67985858
    Keywords : peculiarity of C2 bonding * domain-averaged Fermi holes (DAFH) * cioslowski bond orders
    Subject RIV: CC - Organic Chemistry
    Impact factor: 1.870, year: 2016
    Permanent Link: http://hdl.handle.net/11104/0259014
    FileDownloadSizeCommentaryVersionAccess
    0458735.pdf17.3 MBAuthor’s postprintopen-access
     
     
    9.
    0446890 - ÚCHP 2016 RIV GB eng J - Journal Article
    Cooper, D.L. - Ponec, Robert - Kohout, M.
    Are Orbital-Resolved Shared-Electron Distribution Indices and Cioslowski Covalent Bond Orders Useful for Molecules?
    Molecular Physics. Roč. 113, 13-14 (2015), s. 1682-1689. ISSN 0026-8976. E-ISSN 1362-3028
    Institutional support: RVO:67985858
    Keywords : domain averaged fermi holes * shared electron-distribution indices * Cioslowski covalent bond orders
    Subject RIV: CC - Organic Chemistry
    Impact factor: 1.837, year: 2015
    Permanent Link: http://hdl.handle.net/11104/0248868
    FileDownloadSizeCommentaryVersionAccess
    0446890.pdf1785.2 KBAuthor’s postprintopen-access
     
     
    10.
    0442180 - ÚCHP 2015 RIV NL eng J - Journal Article
    Cooper, D.L. - Penotti, F.E. - Ponec, Robert
    Why is the Bond Multiplicity in C2 so Elusive?
    Computational and Theoretical Chemistry. Roč. 1053, SI (2015), s. 189-194. ISSN 2210-271X. E-ISSN 1872-7999
    Institutional support: RVO:67985858
    Keywords : bond multiplicity in C2 * spin correlation matrices * full GVB and spin-coupled
    Subject RIV: CC - Organic Chemistry
    Impact factor: 1.403, year: 2015
    Permanent Link: http://hdl.handle.net/11104/0245069
    FileDownloadSizeCommentaryVersionAccess
    0442180.pdf0733.3 KBAuthor’s postprintopen-access
     
     

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