Search results
- 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/11104/0314094File Download Size Commentary Version Access TCA_DAFHvsFALDI.pdf 0 2 MB Publisher’s postprint open-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. ISSN 1420-3049. 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 - 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/11104/0307837File Download Size Commentary Version Access 0522219.pdf 2 1.3 MB Publisher’s postprint require - 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/11104/0298141File Download Size Commentary Version Access 0507047.pdf 0 1.3 MB Author’s postprint require - 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/11104/0276291File Download Size Commentary Version Access 0480523.pdf 1 20.9 MB Author’s postprint open-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/11104/0273579File Download Size Commentary Version Access 0477207.pdf 1 832.4 KB Author’s postprint open-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/11104/0259014File Download Size Commentary Version Access 0458735.pdf 1 7.3 MB Author’s postprint open-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/11104/0248868File Download Size Commentary Version Access 0446890.pdf 1 785.2 KB Author’s postprint open-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/11104/0245069File Download Size Commentary Version Access 0442180.pdf 0 733.3 KB Author’s postprint open-access