Search results
- 1.0480523 - 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 - 2.0458735 - 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 - 3.0446890 - 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 - 4.0384566 - ÚCHP 2013 RIV US eng J - Journal Article
Cooper, D.L. - Ponec, Robert
Bond Formation in Diatomic Transition Metal Hydrides: Insights from the Analysis of Domain-Averaged Fermi Holes.
International Journal of Quantum Chemistry. Roč. 113, č. 2 (2013), s. 102-111. ISSN 0020-7608. E-ISSN 1097-461X
R&D Projects: GA ČR GA203/09/0118
Institutional support: RVO:67985858
Keywords : transition metal hydrides * bond formation * analysis of domain averaged Fermi holes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.166, year: 2013
Permanent Link: http://hdl.handle.net/11104/0217079File Download Size Commentary Version Access 0384566.pdf 1 9.3 MB The definitive version is available at www3interscience.wiley.com Author’s postprint open-access - 5.0364882 - ÚCHP 2012 CZ eng C - Conference Paper (international conference)
Baranov, A.I. - Kohout, M. - Ponec, Robert
Domain Averaged Fermi hole Orbitals for Extended Systems.
Book of Abstracts. Praha: Institute of Chemical Process Fundamentals of the ASCR. v. v. i, 2011, s. 7-8.
[Prague Workshop on Theoretical Chemistry. Praha (CZ), 26.09.2011-29.09.2011]
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : domain averaged fermi holes * bonding in solids
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0200251 - 6.0359850 - ÚCHP 2012 CZ eng C - Conference Paper (international conference)
Ponec, Robert - Cooper, D.L.
Splitting and/or Formation of Chemical Bonds. Insights from Momentum Space.
Conference Book. Prague: IOCHB ASCR, v.v.i, 2011, s. 1. ISBN N.
[JCS Symposium on Theoretical Chemistry 2011 /4./. Liblice (CZ), 18.05.2011-20.05.2011]
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : domain averaged fermi holes * momentum space * chemical bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.google.cz/search?q=www.jh-inst.cas.cz%2Ftchem%2Fjcs-2011&rls=com.microsoft:cs:IE-Address&ie=UTF-8&oe=UTF-8&sourceid=ie7&rlz=1I7PRFA_cs&redir_esc=&ei=wqLfTa-cFseUOomzmY8K
Permanent Link: http://hdl.handle.net/11104/0197553 - 7.0349252 - ÚCHP 2011 RIV US eng J - Journal Article
Bultinck, P. - Cooper, D.L. - Ponec, Robert
The Influence of Atoms-in Molecules Methods on Shared Electron Distribution Indices and Domain Averaged Fermi Holes.
Journal of Physical Chemistry A. Roč. 114, č. 33 (2010), s. 8754-8763. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : shared electron distribution index * domain averaged fermi holes * atoms in molecules
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.732, year: 2010
Permanent Link: http://hdl.handle.net/11104/0006083 - 8.0348677 - ÚCHP 2011 ES eng C - Conference Paper (international conference)
Cooper, D.L. - Ponec, Robert
Analysis of the Bonding Interactions in Simple Transition Metal Hydride Diatomics, and Further Adventures in Momentum Space.
Book of Abstracts. 2010, s. 1-1. ISBN N.
[Girona Workshop on Theoretical Chemistry. Girona (ES), 18.10.2010-20.10.2010]
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : chemical bonding * momentum space * domain averaged fermi holes
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0189128 - 9.0347233 - ÚCHP 2011 SK eng C - Conference Paper (international conference)
Ponec, Robert - Bučinský, L. - Gatti, C.
Relativistic Effects on Metal-Metal Bonding. Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-).
Relativistic Effects on Metal-Metal Bonding. Comparison of the Performance of ECP and Scalar DKH Description on the Picture of Metal-Metal Bonding in Re2Cl8(2-). Bratislava: -, 2010 - (Noga, J.; Melicherčík, M.; Černušák, I.), s. 109. ISBN 978-80-223-2907-1.
[Central European Symposium on Theoretical Chemistry /9./. Nový Smokovec (SK), 12.09.2010-15.09.2010]
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : metal metal bonding * relativistic effect * domain averaged fermi holes
Subject RIV: CF - Physical ; Theoretical Chemistry
www.qch.fns.uniba.sk/ceste
Permanent Link: http://hdl.handle.net/11104/0188055 - 10.0329849 - ÚCHP 2010 HU eng C - Conference Paper (international conference)
Ponec, Robert - Cooper, D.L.
Anatomy of Bond Formation. Insights from the DAFH Analysis in Momentum Space.
[Anatomie vzniku vazby z pohledu analýz doménově průměrovaných Fermiho děr v impulsovém prostoru.]
Program. -: -, 2009, Poster 33. ISBN N.
[Central European Symposium on Theoretical Chemistry. Dobogókö (HU), 25.09.2009-28.09.2009]
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : chemical bond * analysis of domain averaged fermi holes * momentum space
Subject RIV: CC - Organic Chemistry
Permanent Link: http://hdl.handle.net/11104/0175770