Search results
- 1.0424454 - ÚCHP 2014 RIV DE eng J - Journal Article
Bučinský, L. - Buchel, G.E. - Ponec, Robert - Rapta, P. - Breza, M. - Kožíšek, J. - Gall, M. - Biskupič, S. - Fronc, M. - Schiessl, K. - Cuzan, O. - Prodius, D. - Turta, C. - Shova, S. - Zajac, D.A. - Arion, V.B.
On the Electronic Structure of mer,trans-[RuCl3(1H-indazole)2(NO)], a Hypothetical Metabolite of the Antitumor Drug Candidate KP1019: An Experimental and DFT Study.
European Journal of Inorganic Chemistry. Roč. 14, MAY (2013), s. 2505-2519. ISSN 1434-1948. E-ISSN 1099-0682
R&D Projects: GA ČR GA203/09/0118
Grant - others:GA SK(SK) 1/0679/11; GA SK(SK) 1/0289/12; GA SK(SK) 1/0327/12; AAIM(AT) SK-03; ASF(AT) I 374-N19
Institutional support: RVO:67985858
Keywords : ruthenium * electronic structure * antitumor agents
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.965, year: 2013
Permanent Link: http://hdl.handle.net/11104/0230526 - 2.0391769 - ÚCHP 2014 RIV US eng J - Journal Article
Ponec, Robert - Ramos-Córdoba, E. - Salvador, P.
Bonding Quandary in the [Cu3S2](3+) Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin.
Journal of Physical Chemistry A. Roč. 117, č. 9 (2013), s. 1975-1982. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/0118
Grant - others:SMCT(ES) MAT2008-04834; SMCT(ES) CTQ2011-23441/BQU; SFPU(ES) AP2008-01231
Institutional support: RVO:67985858
Keywords : Cu3S2 core * dafh analysis * bonding quandary
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013
Permanent Link: http://hdl.handle.net/11104/0220741 - 3.0391472 - ÚCHP 2014 RIV US eng J - Journal Article
Ponec, Robert - Beran, P.
On the Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs. Insights from the Analysis of Domain Averaged Fermi Holes and Generalized Population Analysis.
Journal of Physical Chemistry A. Roč. 117, č. 12 (2013), s. 2656-2663. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/0118
Institutional support: RVO:67985858
Keywords : frustrated Lewis pairs * hydrogen activation * DAFN analysis
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013
Permanent Link: http://hdl.handle.net/11104/0220992 - 4.0389634 - ÚCHP 2013 RIV US eng J - Journal Article
Baranov, A. - Ponec, Robert - Kohout, M.
Domain-averaged Fermi-hole Analysis for Solids.
Journal of Chemical Physics. Roč. 137, č. 21 (2012), s. 214109. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GA203/09/0118
Institutional support: RVO:67985858
Keywords : bonding in solids * domain averaged fermi hole * natural orbitals
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.164, year: 2012
Permanent Link: http://hdl.handle.net/11104/0218533File Download Size Commentary Version Access SKMBT_C22013061009080.pdf 0 6.7 MB Publisher’s postprint open-access - 5.0384566 - 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 - 6.0380189 - ÚCHP 2013 RIV US eng J - Journal Article
Hong, Y.J. - Ponec, Robert - Tantillo, D.J.
Changes in Charge Distribution, Molecular Volume, Accessible Surface Area and Electronic Structure along the Reaction Coordinate for a Carbocationic Triple Shift Rearrangement of Relevance to Diterpene Biosynthesis.
Journal of Physical Chemistry A. Roč. 116, č. 35 (2012), s. 8902-8909. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/0118
Grant - others:NSF(US) CHE-0957416; NSF(US) CHE-030089
Institutional support: RVO:67985858
Keywords : carbocationic rearraangements * electron reorganization * multicenter bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.771, year: 2012
Permanent Link: http://hdl.handle.net/11104/0007131File Download Size Commentary Version Access 0380189.pdf 6 8.4 MB Author’s postprint require - 7.0366966 - ÚCHP 2012 RIV US eng J - Journal Article
Kegl, T. - Ponec, Robert - Kollar, L.
Theoretical Insights into the Nature of Nickel-Carbon Dioxide Interactions in Ni(PH3)2(eta2-CO2).
Journal of Physical Chemistry A. Roč. 115, č. 45 (2011), s. 12463-12473. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA203/09/0118
Grant - others:HSRF(HU) OTKA NK 71906; HSRF(HU) OTKA-NKTH CK 78553; RTI(HU) SROP-4.2.2/08/1/2008-2011
Institutional research plan: CEZ:AV0Z40720504
Keywords : carbon dioxide coordination to Ni * analysis of bonding interactions * density functional methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.946, year: 2011
Permanent Link: http://hdl.handle.net/11104/0006653 - 8.0363294 - ÚCHP 2012 RIV US eng J - Journal Article
Ponec, Robert
Bond Indices in Solids: Extended Analytical Model.
Journal of Computational Chemistry. Roč. 32, č. 14 (2011), s. 3114-3121. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z4072921
Keywords : bonding in solids * metallic bond * bond indices
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.583, year: 2011
Permanent Link: http://hdl.handle.net/11104/0199275 - 9.0349252 - 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 - 10.0348306 - ÚCHP 2011 RIV US eng J - Journal Article
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-).
Journal of Chemical Theory and Computation. Roč. 6, č. 10 (2010), s. 3113-3121. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA203/09/0118
Grant - others:VEGA(SK) 1/0817/08; VEGA(SK) 1/0127/09; APVV(SK) 0093-07
Institutional research plan: CEZ:AV0Z40720504
Keywords : relativistic effects * metal-metal bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.138, year: 2010
Permanent Link: http://hdl.handle.net/11104/0188869