Search results
- 1.0543235 - FZÚ 2022 RIV US eng J - Journal Article
Kühne, Irina A. - Gavin, L.C. - Harris, M. - Gildea, B. - Müller-Bunz, H. - Stein, M. - Morgan, G.G.
Mn(III) complexes with nitro-substituted ligands—Spin states with a twist.
Journal of Applied Physics. Roč. 129, č. 21 (2021), č. článku 213903. ISSN 0021-8979. E-ISSN 1089-7550
Institutional support: RVO:68378271
Keywords : manganese * Schiff base * spin crossover * spin quintet * spin triplet * substituent effect * density functional theory (DFT) calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.877, year: 2021
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0320491File Download Size Commentary Version Access 0543235.pdf 2 2.4 MB CC Licence Publisher’s postprint open-access - 2.0537570 - MBÚ 2021 RIV CH eng J - Journal Article
Kari, N. - Zannotti, M. - Mamtmin, G. - Giovannetti, R. - Minofar, Babak - Řeha, David - Maimaiti, P. - Kutilike, B. - Yimit, A.
Substituent Effect on Porphyrin Film-Gas Interaction by Optical Waveguide: Spectrum Analysis and Molecular Dynamic Simulation.
Materials. Roč. 13, č. 24 (2020), č. článku 5613. E-ISSN 1996-1944
Research Infrastructure: CESNET II - 90042; CERIT-SC - 90085
Institutional support: RVO:61388971
Keywords : substituent effect * optical waveguide * gas sensor * molecular dynamics simulation * meso-phenyl porphyrins
OECD category: Physical chemistry
Impact factor: 3.623, year: 2020
Method of publishing: Open access
https://www.mdpi.com/1996-1944/13/24/5613
Permanent Link: http://hdl.handle.net/11104/0315389 - 3.0477164 - ÚOCHB 2018 RIV US eng J - Journal Article
Zborowski, K. K. - Szatylowicz, H. - Stasyuk, Olga A. - Krygowski, T. M.
Towards physical interpretation of substituent effects: the case of N- and C3-substituted pyrrole derivatives.
Structural Chemistry. Roč. 28, č. 4 (2017), s. 1223-1227. ISSN 1040-0400. E-ISSN 1572-9001
Institutional support: RVO:61388963
Keywords : substituent effect * pyrrole derivatives * Hammett equation * charges of the substituent active region
OECD category: Physical chemistry
Impact factor: 2.019, year: 2017
https://link.springer.com/article/10.1007%2Fs11224-017-0938-7
Permanent Link: http://hdl.handle.net/11104/0273546 - 4.0100788 - UOCHB-X 20043013 RIV US eng J - Journal Article
Exner, Otto - Böhm, S.
Scope and limitation of the inductive effect: importance of charged substituents.
[Rozsah a omezení induktivního efektu: důležitost nabitých substituentů.]
Journal of Physical Organic Chemistry. Roč. 17, - (2004), s. 124-130. ISSN 0894-3230. E-ISSN 1099-1395
R&D Projects: GA MŠMT LN00A032
Institutional research plan: CEZ:AV0Z4055905
Keywords : bicyclooctane derivatives * inductive effect * substituent effect
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.211, year: 2004
Permanent Link: http://hdl.handle.net/11104/0008277 - 5.0094866 - ÚOCHB 2008 RIV GB eng J - Journal Article
Böhm, S. - Exner, Otto
Steric effects of the alkyl groups: evaluation on the isolated molecules by means of isodesmic reactions.
[Sterické efekty alkylových skupin: vyhodnocení na izolovaných molekulách pomocí isodesmických reakcí.]
Organic & Biomolecular Chemistry. Roč. 5, č. 13 (2007), s. 2081-208. ISSN 1477-0520. E-ISSN 1477-0539
Institutional research plan: CEZ:AV0Z40550506
Keywords : density functional theory * gas phase basicity * gas phase acidity * substituent effect * steric effect
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.167, year: 2007
Permanent Link: http://hdl.handle.net/11104/0154574 - 6.0091252 - UCHP-M 20070163 HR eng A - Abstract
Van Damme, S. - Ponec, Robert
Molecular Basis of LFER: Theoretical Study of Polar Substituent Effect in Aliphatic Series.
[Molekulární základy LFER: Teoretické studium polárního substitučního efektu v alifatické řadě.]
Program & Book of Abstracts. -: -, 2006 - (Graovac, A.; Pokrić, B.; Smrećki, V.). s. 76. ISBN 978-953-6954-26-1.
[Dubrovnik International Course and Conference on the Interface among Mathematics, Chemistry and Computer Sciences MATH/CHEM/COMP/2007 /22./. 11.06.2007-19.06.2007, Dubrovnik]
Institutional research plan: CEZ:AV0Z40720504
Keywords : LFER * polar substituent effect * inductive effect
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0151889 - 7.0087610 - ÚOCHB 2008 RIV PL eng J - Journal Article
Böhm, S. - Exner, Otto
Substituent effects in the ortho position: Model compounds with a removed reaction centre.
[Substituční efekty v ortho pozici: modelové sloučeniny se vzdáleným reakčním centrem.]
Polish Journal of Chemistry. Roč. 81, 5/6 (2007), s. 993-1006. ISSN 0137-5083
Institutional research plan: CEZ:AV0Z40550506
Keywords : substituent effect * density functional theory * ortho effect * steric effect
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.483, year: 2007
Permanent Link: http://hdl.handle.net/11104/0149424 - 8.0054916 - UCHP-M 20060037 RIV US eng J - Journal Article
Girónes, X. - Ponec, Robert
Molecular Quantum Similarity Measures from Fermi hole Densities: Modeling Hammett Sigma Constants.
[Míry kvantové molekulární podobnsoti. Modelování Hammettových sigma konstant.]
Journal of Chemical Information and Modeling. Roč. 46, č. 3 (2006), s. 1388-1393. ISSN 1549-9596. E-ISSN 1549-960X
Grant - others:SMCT(ES) SAF2000/0223/C03/01
Institutional research plan: CEZ:AV0Z40720504
Keywords : molecula quantum similarity measures * fermi hole densities * substituent effect
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.423, year: 2006
Permanent Link: http://hdl.handle.net/11104/0142810 - 9.0047868 - ÚOCHB 2007 RIV GB eng J - Journal Article
Exner, Otto - Böhm, S.
Inductive effect of uncharged groups: dependence on electronegativity.
[Induktivní efekt nenabitých skupin: závislost na elektronegativitě.]
Journal of Physical Organic Chemistry. Roč. 19, č. 7 (2006), s. 393-401. ISSN 0894-3230. E-ISSN 1099-1395
Institutional research plan: CEZ:AV0Z40550506
Keywords : inductive effect * electronegativity * substituent effect * density functional
Subject RIV: CC - Organic Chemistry
Impact factor: 1.593, year: 2006
Permanent Link: http://hdl.handle.net/11104/0138647