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1

The mechanism of the formation of the hemiaminal and Schiff base from the benzaldehyde and triazole studied by means of the topological analysis of electron localisation function and catastrophe theory

Berski, Slawomir, Ciunik, Leszek Zbigniew

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 1.41 MB

english, 2015

2

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

Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 819 KB

english, 2010

3

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

Victor Polo, Juan Andres, Raquel Castillo, Slawomir Berski, Bernard Silvi

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 299 KB

english, 2004

4

Topological Analysis of the Bonds in Incomplete Cuboidal [Mo3S4] Clusters.

Marta Feliz, Rosa Llusar, Juan Andres, Slawomir Berski, Bernard Silvi

Journal:

Year:

2002

File:

PDF, 27 KB

2002

5

The structure and chemical bonding in the N2CuX and N2···XCu (X = F, Cl, Br) systems studied by means of the molecular orbital and Quantum Chemical Topology methods

Karolina Kisowska, Slawomir Berski, Zdzislaw Latajka

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 549 KB

english, 2008

6

Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT

Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 1.28 MB

english, 2010

7

Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO

Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

8

Quantum chemical study of the hydrogen-bonded HXeOH–H2O complex

Jan Lundell, Sławomir Berski, Antti Lignell, Zdzisław Latajka

Journal:

Journal of Molecular Structure

Year:

2006

Language:

english

File:

PDF, 265 KB

english, 2006

9

Electron localization function (ELF) study on intramolecular delocalization of the electron density in the H2X, H2CX and XO2 (X = O, S, Se, Te) molecules: Role of the atomic core and lone pair

Slawomir Berski, Grzegorz Gajewski, Zdzislaw Latajka

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 566 KB

english, 2007

10

Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2H + NH3) – The electron localization function study

Slawomir Berski, Zdzisław Latajka

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 284 KB

english, 2006

11

The protocovalent NO bond: Quantum chemical topology (QCT of ELF and ELI-D) study on the bonding in the nitrous acid HONO and its relevancy to the experiment

Slawomir Berski, Krzysztof Mierzwicki, Andrzej Bil, Zdzislaw Latajka

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

12

Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr

Jarosław J. Panek, Sławomir Berski

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 208 KB

english, 2008

13

Oxygen bound iodine (O–I): The Electron Localization Function (ELF) study on bonding in cis- and trans-IONO

Slawomir Berski, Zdzislaw Latajka, Agnieszka J. Gordon

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 675 KB

english, 2011

14

AIM and ELF analysis of the H-, Me-, and F-substituted FeIII–TAML complexes

Krzysztof Mierzwicki, Sławomir Berski, Zdzisław Latajka

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 995 KB

english, 2011

15

The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function

Juan Andrés, Slawomir Berski, Marta Feliz, Rosa Llusar, Fabricio Sensato, Bernard Silvi

Journal:

Comptes Rendus Chimie

Year:

2005

File:

PDF, 425 KB

2005

16

Nature of chemical bonds in MCCH (M=Li, Na, K) based on the topological analysis of electron localisation function (ELF) and electron density

Krzysztof Mierzwicki, Sławomir Berski, Zdzisław Latajka

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 584 KB

english, 2000

17

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)

Sławomir Berski, Adrian R. Jaszewski, Julia Jezierska

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 267 KB

english, 2001

18

The nature of the Au–Rg bond in the [AuRg4]2+ (Rg=Ar, Kr and Xe) molecules

Sławomir Berski, Zdzisław Latajka, Juan Andrés

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 317 KB

english, 2002

19

Ab initio characterization of the xenon dihydride dimer – (HXeH)2

Jan Lundell, Slawomir Berski, Zdzislaw Latajka

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 215 KB

english, 2003

20

On the difference between hydrogen fluoride and hydrogen chloride crystals

Sławomir Berski, Zdzisław Latajka

Journal:

Journal of Molecular Structure

Year:

1998

Language:

english

File:

PDF, 74 KB

english, 1998

21

On the role of the basis set and electron correlation in the description of stacking interactions

Sławomir Berski, Zdzisław Latajka

Journal:

Computers & Chemistry

Year:

1997

Language:

english

File:

PDF, 867 KB

english, 1997

22

Comparison of lithium and hydrogen bonds in (X···Li···X)− and (X···H···X)− (XF, Cl and Br) complexes: Topological analysis of electron localization function

Sławomir Berski, Zdzisław Latajka

Journal:

International Journal of Quantum Chemistry

Year:

2002

Language:

english

File:

PDF, 448 KB

english, 2002

23

Quantum chemical topology: The electronic structure of the alkaline nitrites MONO (M = Li, Na, K) studied by means of topological analysis of the electron localization function

Sławomir Berski, Zdzisław Latajka

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 260 KB

english, 2010

24

A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: The electron localization function study on evolution of the chemical bonds

Slawomir Berski, Zdzislaw Latajka

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 887 KB

english, 2011

25

Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase

Piotr Durlak, Sławomir Berski, Zdzisław Latajka

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 668 KB

english, 2011

26

Density functional study of the Xe2H3+ cation

Jan Lundell, Slawomir Berski, Zdzislaw Latajka

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 210 KB

english, 1999

27

Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory

Berski, Slawomir, Sensato, Fabrício R., Polo, Victor, Andrés, Juan, Safont, V. S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.31 MB

english, 2011

28

High Kinetic Stability of HXeBr upon Interaction with Carbon Dioxide: HXeBr···CO2 Complex in a Xenon Matrix and HXeBr in a Carbon Dioxide Matrix

Berski, Slawomir, Stachowski, Radoslaw, Räsänen, Markku, Latajka, Zdzislaw, Khriachtchev, Leonid, Tsuge, Masashi

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 818 KB

english, 2012

29

Topological (ELF and ρ) study of the unusually long N–O bond in (CF3)2NO–NO

Slawomir Berski, Agnieszka J. Gordon

Journal:

Chemical Physics Letters

Year:

2012

Language:

english

File:

PDF, 785 KB

english, 2012

30

Density functional study of the H3NCl2 system—the importance of Hartree-Fock exchange in density functional methods

Zdzislaw Latajka, Slawomir Berski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 577 KB

english, 1996

31

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, Slawomir

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 1.05 MB

english, 2012

32

Electronic fluxes during diels-alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory

Patricio González-Navarrete, Luis R. Domingo, Juan Andrés, Slawomir Berski, Bernard Silvi

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.13 MB

english, 2012

33

Toward Understanding the Electron Density Distribution in Magnetic Clusters: Insight from the ELF and AIM Analyses of Ground-State Fe 4

Berski, Slawomir, Gutsev, Gennady L., Mochena, Mogus D., Andrés, Juan

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 347 KB

english, 2004

34

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

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 295 KB

english, 2001

35

FONO: A difficult case for theory. The ELF and ELI-D topological studies on the chemical bonding using correlated wavefunctions

Berski, Slawomir, Gordon, Agnieszka J., Latajka, Zdzislaw

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.45 MB

english, 2013

36

New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis

Viciano, Ignacio, Berski, Slawomir, Martí, Sergio, Andrés, Juan

Journal:

Journal of Computational Chemistry

Year:

2013

Language:

english

File:

PDF, 1.96 MB

english, 2013

37

Spectroscopic and Computational Characterization of the HCO···H 2 O Complex

Cao, Qian, Berski, Slawomir, Räsänen, Markku, Latajka, Zdzislaw, Khriachtchev, Leonid

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 656 KB

english, 2013

38

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, Slawomir, Latajka, Zdzislaw, Shishkin, Oleg V.

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.22 MB

english, 2013

39

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, Slawomir, Andrés, Juan, Silvi, Bernard, Domingo, Luis R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 297 KB

english, 2003

40

New Findings on the Diels−Alder Reactions. An Analysis Based on the Bonding Evolution Theory

Berski, Slawomir, Andrés, Juan, Silvi, Bernard, Domingo, Luis R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 247 KB

english, 2006

41

Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology

Polo, Victor, Andres, Juan, Berski, Slawomir, Domingo, Luis R., Silvi, Bernard

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.16 MB

english, 2008

42

Following the Molecular Mechanism for the NH 3 + LiH → LiNH 2 + H 2 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, Slawomir, Contreras-García, Julia, González-Navarrete, Patricio

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.74 MB

english, 2014

43

Comparative density functional theory and post-Hartree-Fock (CCSD, CASSCF) studies on the electronic structure of halogen nitrites ClONO and BrONO using quantum chemical topology

Berski, Slawomir, Gordon, Agnieszka J.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

44

Quantum chemical topology study on the electronic structure of cis- and trans-FONO

Berski, Slawomir, Latajka, Zdzislaw, Gordon, Agnieszka J.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.81 MB

english, 2010

45

Effects of Xenon Insertion into Hydrogen Bromide. Comparison of the Electronic Structure of the HBr···CO 2 and HXeBr···CO 2 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, Zdzislaw, Berski, Slawomir

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.50 MB

english, 2014

46

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, Slawomir, Gordon, Agnieszka J., Latajka, Zdzislaw

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.96 MB

english, 2014

47

Electron Localization Function Study on Intramolecular Electron Transfer in the QTTFQ and DBTTFI Radical Anions

Kalinowski, Jaroslaw, Berski, Slawomir, Gordon, Agnieszka J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.29 MB

english, 2011

48

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

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

49

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, Slawomir

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 5.86 MB

english, 2015

50

On Three-Electron Bonds and Hydrogen Bonds in the Open-Shell Complexes [H 2 X 2 ] + for X = F, Cl, and Br †

Bil, Andrzej, Berski, Sławomir, Latajka, Zdzisław

Journal:

Journal of Chemical Information and Modeling

Year:

2007

Language:

english

File:

PDF, 327 KB

english, 2007