Search results
- 1.0571109 - ÚACH 2024 RIV US eng J - Journal Article
Marco, J. F. - Dávalos-Prado, J. Z. - Hnyk, Drahomír - Holub, Josef - Oña, O. B. - Alcoba, D. R. - Ferrer, M. - Elguero, J. - Lain, L. - Torre, A. - Oliva-Enrich, J. M.
Two Shared Icosahedral Metallacarboranes through Iron: A Joint Experimental and Theoretical Refinement of Mössbauer Spectrum in [Fe(1,2-C2B9H11)2]Cs.
ACS Omega. Roč. 8, č. 15 (2023), s. 13993-14004. ISSN 2470-1343. E-ISSN 2470-1343
Institutional support: RVO:61388980
Keywords : Anions * Conformation * Energy * Molecular structure * Quantum mechanics
OECD category: Inorganic and nuclear chemistry
Impact factor: 4.1, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342410File Download Size Commentary Version Access Two.pdf 0 8.6 MB CC BY NC ND licence Publisher’s postprint open-access Two SI.pdf 0 1.1 MB CC BY NC ND licence Publisher’s postprint open-access
Research data: ACS Publications - 2.0431029 - ÚOCHB 2015 RIV GB eng J - Journal Article
Sanchez-Sanz, G. - Trujillo, Cristina - Alkorta, I. - Elguero, J.
Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges.
Physical Chemistry Chemical Physics. Roč. 16, č. 30 (2014), s. 15900-15909. ISSN 1463-9076. E-ISSN 1463-9084
Institutional support: RVO:61388963
Keywords : center dot N * correlated molecular calculations * electron density distribution
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.493, year: 2014
Permanent Link: http://hdl.handle.net/11104/0235747 - 3.0399838 - ÚOCHB 2014 RIV US eng J - Journal Article
Blanco, F. - Kelly, B. - Sanchez-Sanz, Goar - Trujillo, Cristina - Alkorta, I. - Elguero, J. - Rozas, I.
Non-Covalent Interactions: Complexes of Guanidinium with DNA and RNA Nucleobases.
Journal of Physical Chemistry B. Roč. 117, č. 39 (2013), s. 11608-11616. ISSN 1520-6106. E-ISSN 1520-5207
Grant - others:Seventh Framework Programme of the European Union(XE) FP7-274988 People
Institutional support: RVO:61388963
Keywords : molecular-orbital methods * cation-pi interactions * minor-groove binders
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.377, year: 2013
Permanent Link: http://hdl.handle.net/11104/0227151 - 4.0396081 - ÚOCHB 2014 RIV GB eng J - Journal Article
Sanchez-Sanz, Goar - Trujillo, Cristina - Solimannejad, M. - Alkorta, I. - Elguero, J.
Orthogonal interactions between nitryl derivatives and electron donors: pnictogen bonds.
Physical Chemistry Chemical Physics. Roč. 15, č. 34 (2013), s. 14310-14318. ISSN 1463-9076. E-ISSN 1463-9084
Institutional support: RVO:61388963
Keywords : center-dot-N * perturbation-theory approach * pnicogen bonds * noncovalent interactions * hydrogen-bonds
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.198, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223947 - 5.0396070 - ÚOCHB 2014 RIV GB eng J - Journal Article
Sanchez-Sanz, Goar - Trujillo, Cristina - Rozas, I. - Elguero, J.
A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C C-C fragment.
Tetrahedron. Roč. 69, č. 35 (2013), s. 7333-7344. ISSN 0040-4020. E-ISSN 1464-5416
Institutional support: RVO:61388963
Keywords : dehydroannulenes * aromaticity * NICS * chemical shifts * benzene
Subject RIV: CC - Organic Chemistry
Impact factor: 2.817, year: 2013
Permanent Link: http://hdl.handle.net/11104/0223945 - 6.0394154 - ÚOCHB 2014 RIV DE eng J - Journal Article
Sanchez-Sanz, Goar - Alkorta, I. - Trujillo, Cristina - Elguero, J.
Intramolecular Pnicogen Interactions in PHF(CH2)nPHF (n=26) Systems.
ChemPhysChem. Roč. 14, č. 8 (2013), s. 1656-1665. ISSN 1439-4235. E-ISSN 1439-7641
Institutional support: RVO:61388963
Keywords : electron density shift * intramolecular interactions * ab initio calculations * pnicogens * electrostatic interactions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.360, year: 2013
Permanent Link: http://hdl.handle.net/11104/0222451 - 7.0393029 - ÚOCHB 2014 RIV US eng J - Journal Article
Del Bene, J. E. - Alkorta, I. - Sanchez-Sanz, Goar - Elguero, J.
Phosphorus As a Simultaneous Electron-Pair Acceptor in Intermolecular P center dot center dot center dot N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids.
Journal of Physical Chemistry A. Roč. 117, č. 14 (2013), s. 3133-3141. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:61388963
Keywords : spin coupling-constants * Gaussian-basis sets * correlated molecular calculations * noncovalent interaction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.775, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221783 - 8.0352625 - ÚOCHB 2011 RIV GB eng J - Journal Article
Alkorta, I. - Blanco, F. - Elguero, J. - Schröder, Detlef
Distinction between homochiral and heterochiral dimers of 1-aza[n]helicenes (n = 1-7) with alkaline cations.
Tetrahedron Asymmetry. Roč. 21, č. 8 (2010), s. 962-968. ISSN 0957-4166
Institutional research plan: CEZ:AV0Z40550506
Keywords : alkali complexes * azahelicenes * chiral distinction * density functional theory
Subject RIV: CC - Organic Chemistry
Impact factor: 2.484, year: 2010
Permanent Link: http://hdl.handle.net/11104/0192095 - 9.0039982 - FZÚ 2007 RIV DE eng J - Journal Article
Zúniga, F. J. - Palatinus, Lukáš - Cabildo, P. - Claramunt, R.M. - Elguero, J.
The molecular structure of 2-phenylbenzimidazole: a new example of incommensurate modulated intramolecular torsion.
[Molekulární struktura 2-phenylbenzimidazolu: nový příklad nesouměřitelně modulované intramolekulární torze.]
Zeitschrift für Kristallographie. Roč. 221, - (2006), s. 281-287. ISSN 0044-2968
R&D Projects: GA ČR(CZ) GA202/03/0430
Grant - others:MCYT(ES) BFM2002-00057; MCYT(ES) BQU2003-00976
Institutional research plan: CEZ:AV0Z10100521
Keywords : benzimidazoles * incommensurate structure * superspace * charge flipping * powder diffraction structure analysis * X-ray-diffraction
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.897, year: 2006
Permanent Link: http://hdl.handle.net/11104/0133859