Search results
- 1.0521856 - ÚOCHB 2021 RIV DE eng J - Journal Article
Presti, D. - Kadlec, Jan - Truhlar, D. G. - Gagliardi, L.
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies.
Theoretical Chemistry Accounts. Roč. 139, č. 2 (2020), č. článku 30. ISSN 1432-881X. E-ISSN 1432-2234
Institutional support: RVO:61388963
Keywords : excitation energies * bond energies * benchmark * MC-PDFT * pair-density * on-top pair-density functionals
OECD category: Physical chemistry
Impact factor: 1.702, year: 2020
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s00214-019-2539-6
Permanent Link: http://hdl.handle.net/11104/0306408 - 2.0470209 - ÚCHP 2017 DE eng C - Conference Paper (international conference)
Ponec, Robert
Topological Approach to Chemical Reactivity. Destiny of Electron Pairs in Allowed and Forbidden Pericyclic Reactions.
Book of Abstracts. 2016, s. 28. ISBN N.
[ChemBond 2016 Chemical Bonding in Position Space. Dresden (DE), 27.11.2016-01.12.2016]
Institutional support: RVO:67985858
Keywords : organic chemistry * chemical bond * pair density
Subject RIV: CC - Organic Chemistry
Permanent Link: http://hdl.handle.net/11104/0267909File Download Size Commentary Version Access SKMBT_22316120210580.pdf 1 430.5 KB Publisher’s postprint open-access - 3.0104778 - UCHP-M 20040032 PL eng A - Abstract
Ponec, Robert
Domain Averaged Fermi Holes. A New Tool for the Analysis and Visualization of Chemical Bonding.
Books of Abstrats. 2004. s. 1.
[Pomeranian Quantum Chemistry and Physics Workshop. Electronic Structure of Atoms and Molecules. 20.05.2004-23.05.2004, Pobierowo]
R&D Projects: GA AV ČR IAA4072403
Institutional research plan: CEZ:AV0Z4072921
Keywords : chemical bond * Fermi holes * pair density
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0012044