Search results
- 1.0580146 - ÚFCH JH 2025 RIV US eng J - Journal Article
Wuttig, M. - Schoen, C. - F. - Kim, D. - Golub, Pavlo - Gatti, C. - Raty, J. - Y. - Kooi, B.J. - Pendas, A. M. - Arora, R. - Waghmare, U.
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Advanced Science. Roč. 11, č. 6 (2024), č. článku 2308578. E-ISSN 2198-3844
Institutional support: RVO:61388955
Keywords : crystalline * order * localization * valence * indexes * hypervalent bonding * material design * material maps * metavalent bonding * quantum chemical bonding descriptors
OECD category: Physical chemistry
Impact factor: 15.1, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0348910File Download Size Commentary Version Access 0580146.pdf 0 2.6 MB open access Publisher’s postprint open-access - 2.0570788 - ÚFCH JH 2024 RIV DE eng J - Journal Article
Wuttig, M. - Schön, C. F. - Lötfering, J. - Golub, Pavlo - Gatti, C. - Raty, J. Y.
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties.
Advanced Materials. Roč. 35, č. 20 (2023), č. článku 2208485. ISSN 0935-9648. E-ISSN 1521-4095
Institutional support: RVO:61388955
Keywords : material design * material maps * metavalent bonding * property predictors * quantum chemical bonding descriptors
OECD category: Physical chemistry
Impact factor: 29.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342127File Download Size Commentary Version Access 0570788.pdf 0 4.3 MB open access Publisher’s postprint open-access - 3.0547512 - ÚFCH JH 2023 RIV DE eng J - Journal Article
Wuttig, M. - Shön, C. - F. - Schumacher, M. - Robertson, J. - Golub, Pavlo - Bousquet, E. - Gatti, C. - Raty, J. - Y.
Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism.
Advanced Functional Materials. Roč. 32, č. 2 (2022), č. článku 2110166. ISSN 1616-301X. E-ISSN 1616-3028
Institutional support: RVO:61388955
Keywords : total-energy calculations * electron * localization * efficiency * lengths * cells * pair * effective mass * halide perovskites * metavalent bonding * optical absorption * photovoltaics
OECD category: Physical chemistry
Impact factor: 19, year: 2022
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0323724File Download Size Commentary Version Access 0547512.pdf 2 1.4 MB open access Publisher’s postprint open-access - 4.0348306 - 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 - 5.0333119 - ÚCHP 2010 RIV US eng J - Journal Article
Ponec, Robert - Gatti, C.
Do the Structural Changes Defined by the Electron Density Topology Necessarily Affect the Picture of the Bonding?
[Vyplývají ze změn topologie elektronové hustoty také změny struktury?]
Inorganic Chemistry. Roč. 48, č. 23 (2009), s. 11024-11031. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR GA203/09/0118
Institutional research plan: CEZ:AV0Z40720504
Keywords : bonding inmetal carbonyls * domain averaged Fermi hole analysis * topology of electron density
Subject RIV: CC - Organic Chemistry
Impact factor: 4.657, year: 2009
Permanent Link: http://hdl.handle.net/11104/0005560