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Autor publikacji Agnieszka J. Gordon
Topological analysis of Electron Localization Function (ELF) as a Tool for Understanding Electronic Structure
Berski Sławomir, Gordon Agnieszka J.
In the search for ditriel B⋯Al non-covalent bonding.
Berski Sławomir, Gordon Agnieszka J.
Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF).
Michalski Michał, Gordon Agnieszka J., Berski Sławomir
The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods.
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
The nature of the triple B≡B, double, B=B, single, B–B, and one-electron, B·B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective.
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF).
Michalski Michał, Gordon Agnieszka J., Berski Sławomir
Topological analysis of electron localisation function: unlocking the nature of B—C chemical bond. Possible existence of multiple bonds B=C and B≡C.
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond.
Michalski Michał, Gordon Agnieszka J., Berski Sławomir
Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective.
Ćmikiewicz Agnieszka, Gordon Agnieszka J., Berski Sławomir
On the nature of the boron-copper interaction. Topological study of the electron localisation function (ELF).
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
The electronic structure of molecules with the B—F and B—Cl bond in light of the topological analysis of electron localization function: possibility of multiple bonds?
Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D).
Makarewicz Emilia, Gordon Agnieszka J., Berski Sławomir
On the nature of interactions in the F2OXe···NCCH3 complex : is there the Xe(IV)—N bond?
Makarewicz Emilia, Lundell Jan, Gordon Agnieszka J., Berski Sławomir
The electronic structure of the xenon insertion compounds XXe−MX2 (X = F, Cl, Br, I ; M = B, Al, Ga).
Makarewicz Emilia, Gordon Agnieszka J., Berski Sławomir
The nature of inter- and intramolecular interactions in F2OXe···HX (X=F, Cl, Br, I) complexes.
Makarewicz Emilia, Lundell Jan, Gordon Agnieszka J., Berski Sławomir
Nature of the bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I) molecules. Topological study on electron density and the electron localization function (ELF).
Makarewicz Emilia, Gordon Agnieszka J., Berski Sławomir
On the multiple B-O bonding using the topological analysis of electron localisation function (ELF).
Mierzwa Grzegorz, Gordon Agnieszka J., Latajka Zdzisław, Berski Sławomir
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism.
Berski Sławomir, Gordon Agnieszka J., Ciunik Leszek Z.
Effects of xenon insertion into hydrogen bromide. Comparison of the electronic structure of the HBr···CO2 and HXeBr···CO2 complexes using quantum chemical topology methods: electron localization function, atoms in molecules and symmetry adapted perturbation theory.
Makarewicz Emilia, Gordon Agnieszka J., Mierzwicki Krzysztof, Latajka Zdzisław, Berski Sławomir
Electron localization function study on the chemical bonding in a real space for tetrahedrane, cubane, adamantane, and dodecahedrane and their perfluorinated derivatives and radical anions.
Berski Sławomir, Gordon Agnieszka J., Latajka Zdzisław
FONO: a difficult case for theory. The ELF and ELI–D topological studies on the chemical bonding using correlated wavefunctions.
Berski Sławomir, Gordon Agnieszka J., Latajka Zdzisław
Topological (ELF and ρ) study of the unusually long N–O bond in (CF3)2NO–NO.
Berski Sławomir, Gordon Agnieszka J.
Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO.
Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Electron localization function study on intramolecular electron transfer in the QTTFQ and DBTTFI radical anions.
Kalinowski Jarosław, Berski Sławomir, Gordon Agnieszka J.
On the multiple B-N bonding in boron compounds using the topological analysis of electron localization function (ELF).
Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Oxygen bound iodine (O-I) : the electron localization function (ELF) study on bonding in cis- and trans-IONO.
Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Ab initio and quantum chemical topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT.
Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Protocovalent N–O bonding in methyl nitrite (CH3ONO) and ethyl nitrite (C2H5ONO). Topological analysis of the electron localization function (ELF) and electron localizability indicator (ELI-D) functions.
Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Quantum chemical topology study on the electronic structure of cis- and trans-FONO.
Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
The electronic states of isothiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods.
Palmer Michael H., Gordon Agnieszka J.