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Autor publikacji Sławomir Berski
Topological analysis of Electron Localization Function (ELF) as a Tool for Understanding Electronic Structure
Berski Sławomir, Gordon Agnieszka J.
Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations
Michalski Michał, Berski Sławomir
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
Is it conjugated or not? The theoretical and experimental electron density map of bonding in p-CH3CH2COC6H4-C≡C-C≡C-p-C6H4COCH3CH2.
Starynowicz Przemysław, Berski Sławomir, Gulia Nurbey, Osowska Karolina, Lis Tadeusz, Szafert Sławomir
N-activated 1,3-benzoxazine monomer as a key agent in polybenzoxazine synthesis.
Trybuła Danuta, Marszałek-Harych Aleksandra, Gazińska Małgorzata, Berski Sławomir, Jędrzkiewicz Dawid, Ejfler Jolanta
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
Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study.
Tejchman Waldemar, Michalski Michał, Zborowski Krzysztof K., 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
Drogi wiedzy i wiary : debaty interdyscyplinarne.
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
Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study.
Ndassa Ibrahim Mbouombouo, Adjieufack Abel Idrice, Ketcha Joseph Mbadcam, Berski Sławomir, Ríos-Gutiérrez Mar, Domingo Luis R.
A study on the condensation reaction of aryl substituted 4-amine-1,2,4-triazole with benzaldehydes: structures and spectroscopic properties of schiff bases and stable hemiaminals.
Wajda-Hermanowicz Katarzyna, Pieniążczak Damian, Wróbel Robert, Zatajska Aleksandra, Ciunik Zbigniew, 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 mechanism of Claisen rearrangement of allyl phenyl ether from the perspective of topological analysis of the ELF.
Berski Sławomir, Durlak Piotr
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
Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin.
Durlak Piotr, Berski Sławomir, Latajka Zdzisław
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
Following the molecular mechanism for the NH3 +LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index.
Andrés Juan, Berski Sławomir, Contreras-García Julia, González-Navarrete Patricio
Matrix-isolation and computational study of the HXeY…H2O complexes ( Y = Cl, Br, and I).
Tsuge Masashi, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Reaction of atomic hydrogen with formic acid.
Cao Qian, Berski Sławomir, Latajka Zdzisław, Räsänen Markku, Khriachtchev Leonid
Experimental and computational study of the HXel···HY complexes (Y=Br and I).
Tsuge Masashi, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
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
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis.
Viciano Ignacio, Berski Sławomir, Martí Sérgio, Andrés Juan
Spectroscopic and computational characterization of the HCO···H2O complex.
Cao Qian, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Tuning of character of the N–O bond in HONO from covalent to protocovalent by different types of intramolecular interactions.
Shishkina Svitlana V., Slabko Anzhelika I., Berski Sławomir, Latajka Zdzisław, Shishkin Oleg V.
Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory.
González-Navarrete Patricio, Domingo Luis R., Andrés Juan, Berski Sławomir, Silvi Bernard
High kinetic stability of HXeBr upon interaction with carbon dioxide: HXeBr···CO2 complex in a xenon matrix and HXeBr in a carbon dioxide matrix.
Tsuge Masashi, Berski Sławomir, Stachowski Radosław, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
How a quantum chemical topology analysis enables prediction of electron density transfers in chemical reactions. The degenerated cope rearrangement of semibullvalene.
González-Navarrete Patricio, Andrés Juan, Berski Sławomir
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory.
Andrés Juan, Berski Sławomir, Domingo Luis R., González-Navarrete Patricio
Topological (ELF and ρ) study of the unusually long N–O bond in (CF3)2NO–NO.
Berski Sławomir, Gordon Agnieszka J.
AIM and BET approach for ionic and covalent bond evolut.ion in reaction of hydrogen elimination from ammonia and lithium hydride
Kalinowski Jarosław, Berski Sławomir, Latajka Zdzisław
AIM and ELF analysis of the H-, Me-, and F-substituted FeIII-TAML complexes.
Mierzwicki Krzysztof, Berski Sławomir, Latajka Zdzisław
Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase.
Durlak Piotr, Berski Sławomir, Latajka Zdzisław
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function.
Andrés Juan, Berski Sławomir, Domingo Luis R., Polo Victor, Silvi Bernard
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.
Olefin epoxidation by molybdenum peroxo compound : molecular mechanism characterized by the electron localization function and catastrophe theory.
Berski Sławomir, Sensato F., Polo Victor, Andrés Juan, Safont V. S.
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.
Photophysical properties of dipeptides containing substituted 3-(quinoxalin-6-yl) alanine. Spectroscopic studies and theoretical calculations.
Wiśniewski Łukasz, Deperasińska Irena, Staszewska Anna, Stefanowicz Piotr, Berski Sławomir, Lipkowski Paweł, Szewczuk Zbigniew, Szemik-Hojniak Anna
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.
A Car-Parrinello and path integral molecular dynamics study of the intramolecular lithium bond in the lithium 2-pyridyl-N-oxide acetate.
Durlak Piotr, Latajka Zdzisław, Berski Sławomir
Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr.
Panek Jarosław, Berski Sławomir
The protocovalent N—O bond: quantum chemical topology (QCT of ELF and ELI-D) study on the bonding in the nitrous acid H—O—N=O and its relevancy to the experiment.
Berski Sławomir, Mierzwicki Krzysztof, Bil Andrzej, Latajka Zdzisław
The structure and chemical bonding in the N2—CuX and N2···XCu ( X= F, Cl, Br) systems studied by means of the molecular orbital and quantum chemical topology methods.
Kisowska Karolina, Berski Sławomir, Latajka Zdzisław
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology.
Polo Victor, Andrés Juan, Berski Sławomir, Domingo Luis R., Silvi Bernard
Electron localization function (ELF) study on intramolecular delocalization of the electron density in the H2X, H2C=X and XO2 ( X= O, S, Se, Te) molecules: role of the atomic core and lone pair.
Berski Sławomir, Gajewski Grzegorz, Latajka Zdzisław
On three-electron bonds and hydrogen bonds in the open-shell complexes. [H2X2]+ for X= F, Cl and Br.
Bil Andrzej, Berski Sławomir, Latajka Zdzisław
New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
Quantum chemical study of the hydrogen-bonded HXeOH-H2O complex.
Lundell Jan, Berski Sławomir, Lignell A., Latajka Zdzisław
The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function.
Andrés Juan, Berski Sławomir, Feliz M., Llusar R., Sensato F., Silvi Bernard
A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(OH)2- with H2O and O2.
Sambrano J. R., Gracia L., Andrés Juan, Berski Sławomir, Beltrán A.
Dominant role of C-Br···N halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles.
Berski Sławomir, Ciunik Zbigniew, Drabent Krzysztof, Latajka Zdzisław, Panek Jarosław
Toward understanding the electron density distribution in magnetic clusters : insight from the ELF and AIM analyses of ground-state Fe4.
Berski Sławomir, Gutsev G. L., Mochena M. D., Andrés Juan
Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory.
Polo Victor, Andrés Juan, Castillo R., Berski Sławomir, Silvi Bernard
Ab initio characterization of the xenon dihydride dimer - (HXeH)2.
Lundell Jan, Berski Sławomir, Latajka Zdzisław
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy+/VxOy (x = 1, 2, y = 1-5) clusters.
Calatayud M., Berski Sławomir, Beltrán A., Andrés Juan
Anharmonic interactions and Fermi resonance in the vibrational spectra of alcohols.
Atamas N.A., Yaremko Anatoly M., Bulavin L. A., Pogorelov V. E., Berski Sławomir, Latajka Zdzisław, Ratajczak Henryk, Abkowicz-Bieńko Agnieszka J.
The nature of the Au-Rg bond in the [AuRg4]2+ (Rg=Ar, Kr and Xe) molecules.
Berski Sławomir, Latajka Zdzisław, Andrés Juan
Topological analysis of the bonds in incomplete cuboidal [Mo3S4] clusters.
Feliz M., Llusar R., Andrés Juan, Berski Sławomir, Silvi Bernard
Electron localization function studies of the nature of binding in neutral rare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH.
Berski Sławomir, Latajka Zdzisław, Silvi Bernard, Lundell Jan
The nature of binding in HRgY compounds (Rg=Ar, Kr, Xe; Y=F, Cl) based on the topological analysis of the electron localisation function (ELF).
Berski Sławomir, Silvi Bernard, Lundell Jan, Noury S., Latajka Zdzisław
The view on the C=N-O group in the RHC=NO (R=H, BH2, CH3, NH2, OH, F) iminoxy radicals by means of electron localisation function (ELF).
Berski Sławomir, Jaszewski Adrian, Jezierska Julia
A density functional study of the xenon dihydride-water complex.
Berski Sławomir, Lundell Jan, Latajka Zdzisław
Dihydrogen-bonded complexes of xenon dihydride with water: Ab initio calculations and topological analysis of electron localisation function (ELF).
Lundell Jan, Berski Sławomir, Latajka Zdzisław
Nature of chemical bonds in MCCH(M=Li, Na, K) based on the topological analysis of electron localisation function (ELF) and electron density.
Mierzwicki Krzysztof, Berski Sławomir, Latajka Zdzisław
Topological aspects of protonation and hydrogen bonding: the dihydrogen bond case.
Fuster F., Silvi Bernard, Berski Sławomir, Latajka Zdzisław
Bonding in hypohalous acids HOX (X = F, Cl, Br, and I) from the topological analysis of the electron localization function (ELF).
Berski Sławomir, Silvi Bernard, Latajka Zdzisław, Leszczyński Jerzy
Density functional study of the Xe2H3+ cation.
Lundell Jan, Berski Sławomir, Latajka Zdzisław
New aspects of weak C-Hp bonds: intermolecular interactions between alicyclic and aromatic rings in crystals of small compounds, peptides and proteins.
Ciunik Zbigniew, Berski Sławomir, Latajka Zdzisław, Leszczyński Jerzy
On the difference between hydrogen fluoride and hydrogen chloride crystals.
Berski Sławomir, Latajka Zdzisław
Oxygen-bound fluorine (O-F): Ab Initio investigations of the hypofluorous acid dimer.
Berski Sławomir, Lundell Jan, Latajka Zdzisław, Leszczyński Jerzy
Periodic Hartree-Fock studies on (HCl)∞ chain.
Berski Sławomir, Latajka Zdzisław
On the role of the basis set and electron correlation in the description of stacking interactions.
Berski Sławomir, Latajka Zdzisław
Periodic Hartree-Fock study of (HF)∞ chain.
Berski Sławomir, Latajka Zdzisław
Density functional study of the H3N-Cl2 system - the importance of Hartree-Fock exchange in density functional methods.
Latajka Zdzisław, Berski Sławomir