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- 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/11104/0330777File Download Size Commentary Version Access Int J of Quantum Chemistry - 2021 - Cooper - Investigating Istv n Mayer s improved definitions of bond orders and free.pdf 0 1.6 MB Publisher’s postprint require - 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/11104/0314094File Download Size Commentary Version Access TCA_DAFHvsFALDI.pdf 0 2 MB Publisher’s postprint open-access - 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/11104/0311815File Download Size Commentary Version Access molecules_RP_DLC_PK.pdf 0 317.1 KB Publisher’s postprint open-access - 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/11104/0307837File Download Size Commentary Version Access 0522219.pdf 2 1.3 MB Publisher’s postprint require - 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/11104/0298141File Download Size Commentary Version Access 0507047.pdf 0 1.3 MB Author’s postprint require - 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 - 7.0481619 - 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 - 8.0480523 - 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/11104/0276291File Download Size Commentary Version Access 0480523.pdf 1 20.9 MB Author’s postprint open-access - 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/11104/0273579File Download Size Commentary Version Access 0477207.pdf 1 832.4 KB Author’s postprint open-access - 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/11104/0260993File Download Size Commentary Version Access SKMBT_22316080112020.pdf 1 2.6 MB Publisher’s postprint open-access