MSc. 1992, Ph.D. 1998.
Dr Agnieszka J. Gordon obtained her PhD in Quantum Chemistry in 1998 and was subsequently appointed a Research Associate (Adiunkt) at the Faculty of Chemistry, University of Wroclaw. In 2005 she was appointed a Honorary Fellow at the School of Chemistry, University of Edinburgh. Her interest lies chiefly in the area of hydrogen-bonded molecular systems with a particular stress on modeling their structural and spectral properties in the gas state and solution. Recently she became interested in the excited states of organic systems and pursues her research in that field in collaboration with Dr M. H. Palmer.
The list of publications
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29. S. Berski, A. J. Gordon L. Z. Ciunik
"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'.
J. Mol. Model., 21, 3, (2015), 21-57.
28. E. Makarewicz , A. J. Gordon, S. Berski,
"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)",
J. Phys. Chem. A, 119, (2015), 2401-2412.
(Special issue: Markku Räsänen's Festschrift)
27. G. Mierzwa, A. J. Gordon, Z. Latajka, S. Berski,
"On the multiple B-O bonding using the topological analysis of electron localization function (ELF)",
Comp. Theor. Chem., 1053, (2015), 130-141.
(Special Issue: Topological Methods)
26. E. Makarewicz, A. J. Gordon, K. Mierzwicki, Z. Latajka, S. Berski,
"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",
J. Phys. Chem. A, 118, (2014) 3980-3989.
25. S. Berski, A. J. Gordon, Z. Latajka,
"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",
J. Phys. Chem. A, 118, (2014) 4147-4156.
24. S. Berski, A. J. Gordon, Z. Latajka,
"FONO: A difficult case for theory. The ELF and ELI-D topological studies on the chemical bonding using correlated wavefunctions",
J. Chem. Phys., 138, (2013) 134313-134321.
23. S. Berski, A. J. Gordon,
"Topological (ELF and ρ) study of the unusually long N--O bond in (CF3)2NO-NO",
Chem. Phys. Lett., 525-526, (2012) 24-31.
22. J. Kalinowski , S. Berski, A. J. Gordon,
"ELF study on intramolecular electron transfer in the QTTFQ and DBTTFI radical anions",
J. Phys. Chem. A, 115, (2011) 13513-13522.
21. S. Berski, A. J. Gordon,
"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",
J. Chem. Phys. 135, (2011) 094303-094315.
20. S. Berski, Z. Latajka, A. J. Gordon,
"On the multiple B-N bonding in boron compounds using the topological analysis of electron localization function (ELF)",
New. J. Chem., 35 (2011) 89-96.
19. S. Berski, Z. Latajka, A. J. Gordon
Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO.
J. Comput. Chem., 32 (2011) 1528-1540.
18. S. Berski, Z. Latajka, A. J. Gordon,
Oxygen bound iodine (O–I): The Electron Localization Function (ELF) study on bonding in cis- and trans-IONO,
Chem. Phys. Lett., 506, (2011), 15.
17. S. Berski, Z. Latajka, A. J. Gordon,
Ab Initio and Quantum Chemical Topology studies on the isomerization of HONO to HNO2. Effect of the basis set in QCT,
J. Comput. Chem., 31, (2010), 2555.
16. S. Berski, Z. Latajka, A. J. Gordon,
Quantum chemical topology study on the electronic structure of cis- and trans-FONO,
J. Chem. Phys., 133, (2010), 034304.
15. S. Berski, Z. Latajka, A. J. Gordon,
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,
Chem. Phys. Lett., 493, (2010), 392.
14. M. H. Palmer, A. J. Gordon,
The electronic states of isothiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods,
Chem. Phys., 342, (2007), 151.
13. A. J. Gordon, M. H. Palmer,
The molecular structures and electron distributions of the 1,8-bis-(dimethylamino)naphthalenes, studied by density functional and ab initio MP2 calculations,
Mol. Phys., 103, (2005), 2773.
12. V. A. Ozeryanskii, A. F. Pozharskii, A. J. Bieńko, W. Sawka-Dobrowolska, L. Sobczyk,
[NHN]+ Hydrogen Bonding in Protonated 1,8-Bis(dimethylamino)-2,7-dimethoxynaphthalene. X-ray Diffraction, Infrared, and Theoretical ab Initio and DFT Studies.
J. Phys. Chem. A, 109, (2005), 1637.
11. N. A. Atamas, A. M. Yaremko, T. Seeger, A. Leipertz, A. Bieńko, Z. Latajka, H. Ratajczak, A. J. Barnes,
A study of the Raman spectra of alkanes in the Fermi-resonance region.
J. Mol. Struct., 708, (2004), 189.
10. A. J. Bieńko, Z. Latajka, W. Sawka-Dobrowolska, L. Sobczyk, V.A Ozeryanski, A. F. Pozharski, E. Grech,
Low barrier hydrogen-bond in protonated proton sponge. X-ray diffraction, infrared and theoretical ab initio and DFT studies,
J. Chem. Phys., 119, (2003), 4313.
9. A. J. Bieńko, Z. Latajka,
Theoretical study on the structures and vibrational spectra of the H2SO4-(CO2)x (x=1,2) hydrogen bonded complexes,
Chem. Phys. Lett., 374/5, (2003), 577.
8. A J. Bieńko, Z. Latajka,
Density functional studies of 1:1 and 1:2 sulfuric-acid complexes with carbon monoxide;
Chem. Phys., 282, (2002), 207.
7. N. A. Atamas, A. M. Yaremko, L. A. Bulanin, V. E. Pogorelov, S. Berski, , Z. Latajka, H. Ratajczak, A. Abkowicz-Bieńko.
Anharmonic interactions and Fermi resonance in vibrational spectra of alcohols;
J. Mol. Struct., 605, (2002), 187.
6. Density functional study on phenol derivatives-ammonia complexes in the gas phase;
A. J. Abkowicz-Bieńko, Z. Latajka,
J. Phys. Chem., 104, (2000), 1004.
5. Solvent effect on hydrogen-bonded ammonia-hydrogen halide complexes: continuum medium versus cluster model;
A. Abkowicz-Bieńko, M. Biczysko, Z. Latajka,
Comp. Chem., 24, (2000), 303.
4. Density Functional Studies on the two conformers of 2-fluoro-4,6-dinitrophenol; vibrational assignment based on potential energy distribution;
A. J. Abkowicz-Bieńko, D. C. Bienko, Z. Latajka,
J. Mol. Struct., 552, (2000), 165.
3. Theoretical infrared spectrum and revised assignment for para-nitrophenol. Density functional theory studies;
A. J. Abkowicz-Bieńko, Z. Latajka, D. C. Bienko, D. Michalska,
Chem. Phys., 250, (1999), 123.
2. Density Functional, Hartree-Fock and MP2 studies on the vibrational spectrum of phenol;
D. Michalska, D. C. Bienko, A. J. Abkowicz-Bienko, Z. Latajka,
J. Phys. Chem., 100, (1996), 17786.
1. Site-site function and successive reaction counterpoise calculation of basis set superposition error for proton transfer;
A. J. Abkowicz, Z. Latajka, S. Scheiner, G. Chalasinski,
J. Mol. Struct. (Theochem), 342, (1995), 153.
Invited Talks
1. A.J. Bienko, Theoretical study of the prototypical proton sponge [1,8-is(dimetyloamino)naphtalene (DMAN)] and its protonated form in the ground and excited states, TAM (TRACS - ACCESS - MINOS) User Group Meeting 2003, 16 May 2003, Barcelona, Spain.
2. A.J. Bienko, M. Biczysko, Theoretical modelling of proton transfer reaction in polar solvent, IHP User Group Meeting, Cineca, Cassalecchio di Reno, Bologna, Italy, June 2002.
Grants and Awards
• 2004: Joint British Council and Polish Institute for Information and Technology grant for Young Scientists for British-Polish collaboration held in School of Chemistry, University of Edinburgh, Scotland.
• 2004: HPC-Europa grant at Edinburgh Parallel Computer Centre (EPCC), under the European Community programme
• 2002: TRACS grant from the EPCC under the framework of the ‘European Community-Access to Research Infrastructure Action of The Improving Human Potential Programme’.
• 2002: MINOS grant from CINECA Parallel Computer Centre in Bologna (the European Community-Access to Research Infrastructure Action of The Improving Human Potential Programme)
• 2002: The Head of Chemistry Department’s award for scientific achievements, University of Wroclaw.
