Search results

  1. 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. 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. 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. 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/11104/0218533
    FileDownloadSizeCommentaryVersionAccess
    SKMBT_C22013061009080.pdf06.7 MBPublisher’s postprintopen-access
     
     
  5. 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/11104/0217079
    FileDownloadSizeCommentaryVersionAccess
    0384566.pdf19.3 MBThe definitive version is available at www3interscience.wiley.comAuthor’s postprintopen-access
     
     
  6. 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/11104/0007131
    FileDownloadSizeCommentaryVersionAccess
    0380189.pdf68.4 MBAuthor’s postprintrequire
     
     
  7. 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. 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. 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. 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
     
     

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