Sumaryczny impact factor: 1015.684

Liczba publikacji: 363

1. Małecki Marcin, Dopieralski Przemysław, Gulia Nurbey, Pigulski Bartłomiej, Lis Tadeusz, Szafert Sławomir
Better big or strained? Deformations of shape persistent arylene butadiynylene macrocycles
New Journal of Chemistry, 2023, 47, 6086-6094
IF: 3.3
10.1039/d3nj00155e

2. Michalski Michał, Berski Sławomir
Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations
Molecules, 2023, 28, 2360/1-2360/13
IF: 4.6
10.3390/molecules28052360

3. Chański Michał, Białońska Agata, Jakubas Ryszard, Rok Magdalena, Zaręba Jan K., Janicki Rafał, Durlak Piotr, Piecha-Bisiorek Anna
Progressive Structural Complexity in Ferroelectric 1,2,4-Triazolium Hexabromoantimonate(III): Interplay of "Order-Disorder" and "Displacive" Contributions to the Structural Phase Transitions
Journal of Physical Chemistry Letters, 2023, 14, 4524-4531
IF: 5.7
10.1021/acs.jpclett.3c00924

4. Rowińska Magdalena, Piecha-Bisiorek Anna, Medycki Wojciech, Durlak Piotr, Jakubas Ryszard, Gągor Anna
Structural, Electric and Dynamic Properties of (Pyrrolidinium)₃[Bi₂I₉] and (Pyrrolidinium)₃[Sb₂I₉]: New Lead-Free, Organic–Inorganic Hybrids with Narrow Band Gaps
Molecules, 2023, 28, 3894/1-3894/15
IF: 4.6
10.3390/molecules28093894

5. Rok Magdalena, Zarychta Bartosz, Trojan-Piegza Joanna, Bil Andrzej, Piecha-Bisiorek Anna, Zaręba Jan K., Medycki Wojciech, Jakubas Ryszard
A one-dimensional perovskite with ferroelectric and switchable nonlinear optical properties: [azetidinium]CdCl₃
Journal of Materials Chemistry C, 2022, 10, 3036-3047
IF: 6.4
10.1039/d1tc05355h

6. Mencel Klaudia, Kinzhybalo Vasyl, Jakubas Ryszard, Zaręba Jan K., Szklarz Przemysław, Durlak Piotr, Drozd Marek, Piecha-Bisiorek Anna
0D Bismuth(III)-Based Hybrid Ferroelectric: Tris(acetamidinium) Hexabromobismuthate(III)
Chemistry of Materials, 2021, 33, 8591-8601
IF: 10.508
10.1021/acs.chemmater.1c01266

7. Rok Magdalena, Zarychta Bartosz, Bil Andrzej, Trojan-Piegza Joanna, Medycki Wojciech, Miniewicz Andrzej, Piecha-Bisiorek Anna, Ciżman Agnieszka, Jakubas Ryszard
A multiaxial electrical switching in a one-dimensional organic–inorganic (pyrrolidinium)₂Cd₂I₆ ferroelectric and photoluminescent crystal.
Journal of Materials Chemistry C, 2021, 9, 7665-7676
IF: 8.067
10.1039/d1tc01526e

8. Dopieralski Przemysław, Omelchenko Irina V., Latajka Zdzisław
Impact of deuteration and temperature on furan ring dynamics.
Molecules, 2021, 26, 2889/1-2889/7
IF: 4.927
10.3390/molecules26102889

9. Berski Sławomir, Gordon Agnieszka J.
In the search for ditriel B⋯Al non-covalent bonding.
New Journal of Chemistry, 2021, 45, 16740-16749
IF: 3.925
10.1039/d1nj01963e

10. Bil Andrzej, Kochman Michał Andrzej, Mierzwicki Krzysztof
Photoinduced double proton transfer in the glyoxal-methanol complex along T1 reaction path – a quantum chemical topological study.
Journal of Molecular Structure, 2021, 1227, 129426/1-129426/9
IF: 3.841
10.1016/j.molstruc.2020.129426

11. Topolnicki Rafał, Dopieralski Przemysław
Temperature driven interchange of the effective size of proton with deuterium.
Chemical Physics Letters, 2021, 778, 138775/1-138775/4
IF: 2.719
10.1016/j.cplett.2021.138775

12. Fojcik Łukasz, Latajka Zdzisław
The nature of halogen bond in model OC∙∙∙XY systems from the energy decomposition analysis perspective.
Computational and Theoretical Chemistry, 2021, 1202, 113342/1-113342/12
IF: 2.292
10.1016/j.comptc.2021.113342

13. Fojcik Łukasz, Sarzyński Dariusz S., Dryś Andrzej, Latajka Zdzisław
Theoretical and experimental studies of the kinetics of the reaction of 1‐chloropropane and fully deuterated 1‐chloropropane with atomic chlorine.
International Journal of Chemical Kinetics, 2021, 53, 1157-1177
IF: 1.502
10.1002/kin.21522

14. Michalski Michał, Gordon Agnieszka J., Berski Sławomir
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).
Polyhedron, 2021, 210, 115495/1-115495/8
IF: 2.975
10.1016/j.poly.2021.115495

15. Michalski Michał, Berski Sławomir
Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF).
Molecular Physics, 2021, 119, e1961035/1-e1961035/12
IF: 1.937
10.1080/00268976.2021.1961035

16. Gregoliński Janusz, Ślepokura Katarzyna, Bil Andrzej, Lisowski Jerzy
A new synthetic strategy leading to homochiral macrocycles derived from 2,6-diformylpyridine and (1S,2S)-trans-1,2-diaminocyclopentane.
European Journal of Organic Chemistry, 2020, 35, 5714-5728
IF: 3.021
10.1002/ejoc.202000919

17. Starynowicz Przemysław, Berski Sławomir, Gulia Nurbey, Osowska Karolina, Lis Tadeusz, Szafert Sławomir
Is it conjugated or not? The theoretical and experimental electron density map of bonding in p-CH₃CH₂COC₆H₄-C≡C-C≡C-p-C₆H₄COCH₃CH₂.
Molecules, 2020, 25, 4388/1-4388/11
IF: 4.411
10.3390/molecules25194388

18. Dopieralski Przemysław, Zoloff  Michoff Martin E., Marx Dominik
Mechanochemical disulfide reduction reveals imprints of noncovalent sulfur⋯oxygen chalcogen bonds in protein-inspired mimics in aqueous solution.
Physical Chemistry Chemical Physics, 2020, 22, 25112-25117
IF: 3.676
10.1039/d0cp04026f

19. Trybuła Danuta, Marszałek-Harych Aleksandra, Gazińska Małgorzata, Berski Sławomir, Jędrzkiewicz Dawid, Ejfler Jolanta
N-activated 1,3-benzoxazine monomer as a key agent in polybenzoxazine synthesis.
Macromolecules, 2020, 53, 8202-8215
IF: 5.985
10.1021/acs.macromol.0c02036

20. Bil Andrzej, Kochman Michał Andrzej
Photoinduced double proton transfer in the glyoxal–methanol complex revisited: the role of the excited states.
Journal of Chemical Theory and Computation, 2020, 16, 3273-3286
IF: 6.006
10.1021/acs.jctc.0c00007

21. Książek Maria, Weselski Marek, Kaźmierczak Marcin, Tołoczko Aleksandra, Siczek Miłosz, Durlak Piotr, Wolny Juliusz A., Schünemann Volker, Kusz Joachim, Bronisz Robert
Spatiotemporal studies of the one‐dimensional coordination polymer [Fe(ebtz)₂(C₂H₅CN)₂ ](BF₄)₂ : tug of war between the nitrile reorientation versus crystal lattice as a tool for tuning the spin crossover properties.
Chemistry-A European Journal, 2020, 26, 14419-14434
IF: 5.236
10.1002/chem.202002460

22. Rok Magdalena, Moskwa Marcin, Dopieralski Przemysław, Medycki Wojciech, Zamponi Michaela, Bator Grażyna
The influence of structure on the methyl group dynamics of polymorphic complexes: 6,6′-dimethyl-2,2′-dipyridyl with halo derivatives of benzoquinone acids.
CrystEngComm, 2020, 22, 6811-6821
IF: 3.545
10.1039/d0ce00973c

23. Bil Andrzej, Mierzwicki Krzysztof
The mechanism of the ozonolysis on the surface of C70 fullerene : the electron localizability indicator study.
Journal of Molecular Modeling, 2020, 26, 73/1-73/12
IF: 1.81
10.1007/s00894-020-4333-8

24. Mierzwa Grzegorz, 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.
Journal of Molecular Modeling, 2020, 26, 136/1-136/23
IF: 1.81
10.1007/s00894-020-04374-9

25. 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.
Journal of Molecular Structure, 2020, 1221, 128530/1-128530/24
IF: 3.196
10.1016/j.molstruc.2020.128530

26. Durlak Piotr, Jerzykiewicz Maria, Ćwieląg-Piasecka Irmina
1,2,3-propanetriol radicals formed during oxidative stress.
Magnetic Resonance in Chemistry, 2019, 57, S95-S100
IF: 2.035
10.1002/mrc.4822

27. Omelchenko Irina V., Shishkin Oleg V., Dopieralski Przemysław, Latajka Zdzisław
About the aromaticity of symm-triaminotrinitrobenzene.
Journal of Physical Chemistry A, 2019, 123, 2244-2251
IF: 2.6
10.1021/acs.jpca.9b00433

28. Bil Andrzej, Gregoliński Janusz, Biczysko Małgorzata
Internal hydrogen bond influences the formation of [2+2] Schiff base macrocycle: open-chain vs. hemiaminal and macrocycle forms.
European Journal of Organic Chemistry, 2019, 12, 2243-2252
IF: 2.889
10.1002/ejoc.201801811

29. Durlak Piotr, Latajka Zdzisław
Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via Car-Parrinello and path integral molecular dynamics.
Journal of Computational Chemistry, 2019, 40, 671-687
IF: 2.976
10.1002/jcc.25753

30. Frydrych Rafał, Ślepokura Katarzyna, Bil Andrzej, Gregoliński Janusz
Mixed macrocycles derived from 2,6-diformylpyridine and opposite enantiomers of trans-1,2-diaminocyclopentane and trans-1,2-diaminocyclohexane.
Journal of Organic Chemistry, 2019, 84, 5695-5711
IF: 4.335
10.1021/acs.joc.9b00614

31. Pagacz-Kostrzewa Magdalena, Sałdyka Magdalena, Bil Andrzej, Gul Wioletta, Wierzejewska Maria, Khomenko Dmytro M., Doroschuk Roman O.
Phototransformations of 2-(1,2,4-triazol-3-yl)benzoic acid in low temperature matrices.
Journal of Physical Chemistry A, 2019, 123, 841-850
IF: 2.6
10.1021/acs.jpca.8b10762

32. Bil Andrzej
The mechanism of ozonolysis on the surface of C₇₀ fullerene. The free energy surface theoretical study.
Journal of Molecular Structure, 2019, 1185, 361-368
IF: 2.463
10.1016/j.molstruc.2019.03.005

33. Michalski Michał, 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).
Journal of Molecular Modeling, 2019, 25, 211/1-211/11
IF: 1.346
10.1007/s00894-019-4075-7

34. Mierzwa Grzegorz, 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.
Polyhedron, 2019, 170, 180-187
IF: 2.343
10.1016/j.poly.2019.05.035

35. Michalski Michał, 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.
Structural Chemistry, 2019, 30, 2181-2189
IF: 2.081
10.1007/s11224-019-01407-9

36. Tejchman Waldemar, Michalski Michał, Zborowski Krzysztof K., Berski Sławomir
Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study.
Journal of Molecular Modeling, 2019, 25, 190/1-190/11
IF: 1.346
10.1007/s00894-019-4063-y

37. Järvinen Teemu, Lundell Jan, Dopieralski Przemysław
Ab initio molecular dynamics study of overtone excitations in formic acid and its water complex.
Theoretical Chemistry Accounts, 2018, 137, 100/1-100/8
IF: 1.598
10.1007/s00214-018-2280-6

38. Durlak Piotr, Latajka Zdzisław
Car–Parrinello and path integral molecular dynamics study of the proton transfer in the intramolecular hydrogen bonds in the ketohydrazone–azoenol system.
Journal of Physical Chemistry B, 2018, 122, 7862-7873
IF: 2.923
10.1021/acs.jpcb.8b04883

39. Ćmikiewicz Agnieszka, Gordon Agnieszka J., Berski Sławomir
Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective.
Structural Chemistry, 2018, 29, 243-255
IF: 1.624
10.1007/s11224-017-1024-x

40. Rok Magdalena, Bator Grażyna , Sawka-Dobrowolska Wanda, Durlak Piotr, Moskwa Marcin, Medycki Wojciech, Sobczyk Lucjan, Zamponi Michaela
Crystal structural analysis of methyl-substituted pyrazines with anilic acids: a combined diffraction, inelastic neutron scattering, ¹H-NMR study and theoretical approach.
CrystEngComm, 2018, 20, 2016-2028
IF: 3.382
10.1039/c8ce00040a

41. Sarzyński Dariusz S., Fojcik Łukasz, Latajka Zdzisław
Experimental and theoretical study of the kinetics and mechanism of the reaction of chlorine atoms with CH₃CHClCH₃ and CD₃CDClCD₃
Journal of Physical Chemistry A, 2018, 122, 470-481
IF: 2.641
10.1021/acs.jpca.7b10031

42. Wojciechowska Martyna, Gągor Anna, Piecha-Bisiorek Anna, Jakubas Ryszard, Ciżman Agnieszka, Zaręba Jan K., Nyk Marcin, Zieliński Piotr, Medycki Wojciech, Bil Andrzej
Ferroelectricity and ferroelasticity in organic inorganic hybrid (Pyrrolidinium)₃[Sb₂Cl₉].
Chemistry of Materials, 2018, 30, 4597-4608
IF: 10.159
10.1021/acs.chemmater.8b00962

43. Bil Andrzej, Latajka Zdzisław, Biczysko Małgorzata S.
Hydrogen detachment driven by a repulsive 1πσ* state - an electron localization function study of 3-amino-1,2,4-triazole.
Physical Chemistry Chemical Physics, 2018, 20, 5210-5216
IF: 3.567
10.1039/c7cp06744e

44. Mierzwa Grzegorz, Gordon Agnieszka J., Berski Sławomir
On the nature of the boron-copper interaction. Topological study of the electron localisation function (ELF).
New Journal of Chemistry, 2018, 42, 17096-17114
IF: 3.069
10.1039/c8nj03516d

45. 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?
International Journal of Quantum Chemistry, 2018, 118, e25781/1-e25781/21
IF: 2.263
10.1002/qua.25781

46. Mencel Klaudia, Durlak Piotr, Rok Magdalena, Jakubas Ryszard, Baran Jan, Medycki Wojciech, Ciżman Agnieszka, Piecha-Bisiorek Anna
Widely used hardly known : an insight into electric and dynamic properties of formamidinium iodide.
RSC Advances, 2018, 8, 26506-26516
IF: 3.049
10.1039/c8ra03871f

47. Szczepaniak Marek, Moc Jerzy
Anomerization reaction of bare and microhydrated D-erythrose via explicitly correlated coupled cluster approach. Two water molecules are optimal.
Journal of Computational Chemistry, 2017, 38, 288-303
IF: 3.221
10.1002/jcc.24680

48. Szczepaniak Marek, Moc Jerzy
Cyanoform and its isomers. Relative stabilities, spectroscopic features, and rearrangements by coupled cluster and MCSCF-based methods.
Journal of Physical Chemistry A, 2017, 121, 1319-1327
IF: 2.836
10.1021/acs.jpca.6b10951

49. Berski Sławomir, Durlak Piotr
Dimeric nature of N-coordinated Mg and Ca ions in metaloorganic compounds. The topological analysis of ELF functions for Mg—Mg and Ca—Ca bonds.
Polyhedron, 2017, 129, 22-29
IF: 2.067
10.1016/j.poly.2017.03.024

50. Węcławik Magdalena, Baran Jan, Durlak Piotr, Marciniak Łukasz, Piecha-Bisiorek Anna, Jakubas Ryszard
Fourier transform infrared and Raman spectroscopy in the study of phase transitions in dipyrazolium iodide triiodide : experimental and theoretical analysis.
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 2017, 179, 83-94
IF: 2.88
10.1016/j.saa.2017.02.029

51. Kochman Michał Andrzej, Bil Andrzej, Miller R. J. Dwayne
Mechanism underlying the nucleobase-distinguishing ability of benzopyridopyrimidine (BPP).
Journal of Physical Chemistry A, 2017, 121, 8267-8279
IF: 2.836
10.1021/acs.jpca.7b08334

52. Krupička Martin, Dopieralski Przemysław, Marx Dominik
Unclicking the click : metal-assisted mechanochemical cycloreversion of triazoles is possible.
Angewandte Chemie - International Edition, 2017, 56, 7745-7749
IF: 12.102
10.1002/anie.201612507

53. Ndassa Ibrahim Mbouombouo, Adjieufack Abel Idrice, Ketcha Joseph Mbadcam, Berski Sławomir, Ríos-Gutiérrez Mar, Domingo Luis R.
Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study.
International Journal of Quantum Chemistry, 2017, 117, e25451/1-e25451/13
IF: 2.568
10.1002/qua.25451

54. Dopieralski Przemysław, Ribas-Arino Jordi, Anjukandi Padmesh, Krupička Martin, Marx Dominik
Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution.
Nature Chemistry, 2017, 9, 164-170
IF: 26.201
10.1038/nchem.2632

55. Pagacz-Kostrzewa Magdalena, Bil Andrzej, Wierzejewska Maria
UV-induced proton transfer in 3-amino-1,2,4-triazole.
Journal of Photochemistry and Photobiology A-Chemistry, 2017, 335, 124-129
IF: 2.891
10.1016/j.jphotochem.2016.11.023

56. Wajda-Hermanowicz Katarzyna, Pieniążczak Damian, Wróbel Robert, Zatajska Aleksandra, Ciunik Zbigniew, Berski Sławomir
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.
Journal of Molecular Structure, 2016, 1114, 108-122
IF: 1.753
10.1016/j.molstruc.2016.02.047

57. Moc Jerzy
Adsorption, dissociation, and dehydrogenation of water monomer and water dimer on the smallest 3D aluminum particle. The O—H dissociation barrier disappears for the dimer.
Journal of Physical Chemistry A, 2016, 120, 8725-8737
IF: 2.847
10.1021/acs.jpca.6b08278

58. Laine Marina, Barbosa Nuno A., Wieczorek Robert, Melnikov Mikhail Ya., Filarowski Aleksander
Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.
Journal of Molecular Modeling, 2016, 22, 260/1-260/7
IF: 1.425
10.1007/s00894-016-3108-8

59. Andrés Juan, Berski Sławomir, Silvi Bernard
Curly arrows meet electron density transfers in chemical reaction mechanisms : from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation.
Chemical Communications, 2016, 52, 8183-8195
IF: 6.319
10.1039/C5CC09816E

60. Barbosa Nuno A., Grzeszczuk Maria, Kussayeva Akmaral, Wieczorek Robert
DFT estimates of water environment impact on the reversible 2e^- + 2H⁺ oxidation of aniline tetramer.
Computational and Theoretical Chemistry, 2016, 1086, 7-11
IF: 1.549
10.1016/j.comptc.2016.04.007

61. Wojciechowska Martyna, Szklarz Przemysław, Białońska Agata, Baran Jan, Janicki Rafał, Medycki Wojciech, Durlak Piotr, Piecha-Bisiorek Anna, Jakubas Ryszard
Enormous lattice distortion through an isomorphous phase transition in an organic-inorganic hybrid based on haloantimonate(III).
CrystEngComm, 2016, 18, 6184-6194
IF: 3.474
10.1039/C6CE01008C

62. Dopieralski Przemysław, Ribas-Arino Jordi, Anjukandi Padmesh, Krupička Martin, Marx Dominik
Force-induced reversal of β-eliminations : stressed disulfide bonds in alkaline solution.
Angewandte Chemie - International Edition, 2016, 55, 1304-1308
IF: 11.994
10.1002/anie.201508005

63. Makarewicz Emilia, 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).
Structural Chemistry, 2016, 27, 57-64
IF: 1.582
10.1007/s11224-015-0719-0

64. Makarewicz Emilia, Lundell Jan, Gordon Agnieszka J., Berski Sławomir
On the nature of interactions in the F₂OXe···NCCH₃ complex : is there the Xe(IV)—N bond?
Journal of Computational Chemistry, 2016, 37, 1876-1886
IF: 3.229
10.1002/jcc.24402

65. Wojtaś Maciej, Bil Andrzej, Gągor Anna, Medycki Wojciech, Kholkin Andrei L.
Phase stability and dynamics of hybrid organic-inorganic crystals [(CH₃)₃PH][SbCl₄] and [(CH₃)₃PH][SbBr₄]: a computational and NMR approach.
CrystEngComm, 2016, 18, 2413-2424
IF: 3.474
10.1039/C6CE00160B

66. Stokowa-Sołtys Kamila, Barbosa Nuno A., Kasprowicz Aleksandra, Wieczorek Robert, Gaggelli Nicola, Gaggelli Elena, Valensin Gianni, Wrzesiński Jan, Ciesiołka Jerzy, Kuliński Tadeusz, Szczepanik Wojciech, Jeżowska-Bojczuk Małgorzata
Studies of viomycin, an anti-tuberculosis antibiotic: copper(II) coordination, DNA degradation and the impact on delta ribozyme cleavage activity.
Dalton Transactions, 2016, 45, 8645-8658
IF: 4.029
10.1039/C6DT00245E

67. Makarewicz Emilia, Gordon Agnieszka J., Berski Sławomir
The electronic structure of the xenon insertion compounds XXe−MX₂ (X = F, Cl, Br, I ; M = B, Al, Ga).
Polyhedron, 2016, 117, 97-109
IF: 1.926
10.1016/j.poly.2016.05.025

68. Berski Sławomir, Durlak Piotr
The mechanism of Claisen rearrangement of allyl phenyl ether from the perspective of topological analysis of the ELF.
New Journal of Chemistry, 2016, 40, 8717-8726
IF: 3.269
10.1039/C6NJ02074G

69. Makarewicz Emilia, Lundell Jan, Gordon Agnieszka J., Berski Sławomir
The nature of inter- and intramolecular interactions in F₂OXe···HX (X=F, Cl, Br, I) complexes.
Journal of Molecular Modeling, 2016, 22, 119/1-119/11
IF: 1.425
10.1007/s00894-016-2970-8

70. Bil Andrzej, Grzechnik Katarzyna, Sałdyka Magdalena, Mielke Zofia
The OH-initiated oxidation of CS₂ in the presence of NO : FTIR matrix-isolation and theoretical studies.
Journal of Physical Chemistry A, 2016, 120, 6753-6760
IF: 2.847
10.1021/acs.jpca.6b06412

71. Brasili Davide, Wątły Joanna, Simonovsky Eyal, Guerrini Remo, Barbosa Nuno A., Wieczorek Robert, Remelli Maurizio, Kozłowski Henryk, Miller Yifat
The unusual metal ion binding ability of histidyl tags and their mutated derivatives.
Dalton Transactions, 2016, 45, 5629-5639
IF: 4.029
10.1039/C5DT04747A

72. Durlak Piotr, Berski Sławomir, Latajka Zdzisław
Theoretical studies on the molecular structure, conformational preferences, topological and vibrational analysis of allicin.
Chemical Physics Letters, 2016, 644, 5-13
IF: 1.815
10.1016/j.cplett.2015.11.038

73. Wątły Joanna, Simonovsky Eyal, Barbosa Nuno A., Spodzieja Marta, Wieczorek Robert, Rodziewicz-Motowidlo Sylwia, Miller Yifat, Kozłowski Henryk
African viper poly-his tag peptide fragment efficiently binds metal ions and is folded into an α-helical structure.
Inorganic Chemistry, 2015, 54, 7692-7702
IF: 4.82
10.1021/acs.inorgchem.5b01029

74. Pszona Maria, Haupa Karolina, Bil Andrzej, Mierzwicki Krzysztof, Szewczuk Zbigniew, Mielke Zofia
Clustering of sulfamic acid : ESI MS and theoretical study.
Journal of Mass Spectrometry, 2015, 50, 127-135
IF: 2.541
10.1002/jms.3505

75. Haupa Karolina, Bil Andrzej, Mielke Zofia
Donor-acceptor complexes between ammonia and sulfur trioxide : an FTIR and computational study.
Journal of Physical Chemistry A, 2015, 119, 10724-10734
IF: 2.883
10.1021/acs.jpca.5b07936

76. Haupa Karolina, Bil Andrzej, Barnes Austin J., Mielke Zofia
Isomers of the acetic acid - water complex trapped in an argon matrix.
Journal of Physical Chemistry A, 2015, 119, 2522-2531
IF: 2.883
10.1021/jp508802f

77. Makarewicz Emilia, 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).
Journal of Physical Chemistry A, 2015, 119, 2401-2412
IF: 2.883
10.1021/jp508266k

78. Mierzwa Grzegorz, Gordon Agnieszka J., Latajka Zdzisław, Berski Sławomir
On the multiple B-O bonding using the topological analysis of electron localisation function (ELF).
Computational and Theoretical Chemistry, 2015, 1053, 130-141
IF: 1.403
10.1016/j.comptc.2014.10.003

79. Szczepaniak Marek, Moc Jerzy
Tautomers of gas-phase erythrose and their interconversion reactions: insights from high-level ab initio study.
Journal of Physical Chemistry A, 2015, 119, 10946-10958
IF: 2.883
10.1021/acs.jpca.5b07720

80. Barbosa Nuno A., Grzeszczuk Maria, Wieczorek Robert
Tetramer model of leukoemeraldine–emeraldine electrochemistry in the presence of trihalogenoacetic acids : DFT approach.
Journal of Physical Chemistry A, 2015, 119, 418-427
IF: 2.883
10.1021/jp511447p

81. Berski Sławomir, Gordon Agnieszka J., Ciunik Leszek Z.
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.
Journal of Molecular Modeling, 2015, 21, 1-17
IF: 1.438
10.1007/s00894-015-2606-4

82. Berski Sławomir, Ciunik Leszek Z.
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.
Molecular Physics, 2015, 113, 765-781
IF: 1.837
10.1080/00268976.2014.974702

83. Moc Jerzy
Theoretical investigation of the reaction paths of the aluminum cluster cation with water molecule in the gas phase: a facile route for dihydrogen release.
Journal of Physical Chemistry A, 2015, 119, 8683-8691
IF: 2.883
10.1021/acs.jpca.5b02123

84. Durlak Piotr, Latajka Zdzisław
Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone.
Physical Chemistry Chemical Physics, 2014, 16, 23026-23037
IF: 4.493
10.1039/c4cp02569e

85. Szczepaniak Marek, Moc Jerzy
Conformational studies of gas-phase ribose and 2-deoxyribose by density functional, second order PT and multi-level method calculations: the pyranoses, furanoses, and open-chain structures.
Carbohydrate Research, 2014, 384, 20-36
IF: 1.929
10.1016/j.carres.2013.10.013

86. Szczepaniak Marek, Moc Jerzy
Cyclic and acyclic fructose conformers in the gas phase: a large-scale second-order perturbation theory study.
Journal of Physical Chemistry A, 2014, 118, 7925-7938
IF: 2.693
10.1021/jp505719m

87. Bil Andrzej, Latajka Zdzisław, Morrison Carole A.
Density functional theory based molecular dynamics simulations of C₇₀O₃ doped with light molecules.
Chemical Physics, 2014, 428, 121-126
IF: 1.652
10.1016/j.chemphys.2013.10.011

88. Bil Andrzej, Latajka Zdzisław, Hutter Jürg, Morrison Carole A.
Describing the chemical bonding in C₇₀ and C₇₀O₃ - a quantum chemical topology study.
Chemical Physics, 2014, 433, 22-30
IF: 1.652
10.1016/j.chemphys.2014.02.003

89. Makarewicz Emilia, Gordon Agnieszka J., Mierzwicki Krzysztof, Latajka Zdzisław, Berski Sławomir
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.
Journal of Physical Chemistry A, 2014, 118, 3980-3989
IF: 2.693
10.1021/jp5022517

90. Berski Sławomir, Gordon Agnieszka J., Latajka Zdzisław
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.
Journal of Physical Chemistry A, 2014, 118, 4147-4156
IF: 2.693
10.1021/jp501838g

91. Bil Andrzej, Hutter Jürg, Morrison Carole A.
Electron transfer modifies chemical properties of C₇₀ fullerene surface: an ab initio molecular dynamics study of C₇₀O₃ molozonides doped with light atoms.
Chemical Physics Letters, 2014, 605-606, 93-97
IF: 1.897
10.1016/j.cplett.2014.05.025

92. Sarzyński Dariusz S., Fojcik Łukasz, Gola Agnieszka A., Berkowski Ryszard, Jodkowski Jerzy T., Latajka Zdzisław
Experimental and theoretical studies of the reactions of chlorine atoms with 1,2-dichloroethane and 1,2-dichloroethane-d₄ in the gas phase. The kinetics of hydrogen atom abstraction from the–CH₂Cl group in chloroethane and 1,2-dichloroethane.
Chemical Physics Letters, 2014, 597, 86-93
IF: 1.897
10.1016/j.cplett.2014.02.026

93. Andrés Juan, Berski Sławomir, Contreras-García Julia, González-Navarrete Patricio
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.
Journal of Physical Chemistry A, 2014, 118, 1663-1672
IF: 2.693
10.1021/jp4111376

94. Wojtaszak Jakub, Mierzwicki Krzysztof, Szafert Sławomir, Gulia Nurbey, Ejfler Jolanta
Homoleptic aminophenolates of Zn, Mg and Ca. Synthesis, structure, DFT studies and polymerization activity in ROP of lactides.
Dalton Transactions, 2014, 43, 2424-2436
IF: 4.197
10.1039/c3dt52868e

95. Wątły Joanna, Simonovsky Eyal, Wieczorek Robert, Barbosa Nuno A., Miller Yifat, Kozłowski Henryk
Insight into the coordination and the binding sites of Cu²⁺ by the histidyl-6-tag using experimental and computational tools.
Inorganic Chemistry, 2014, 53, 6675-6683
IF: 4.762
10.1021/ic500387u

96. Tsuge Masashi, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Matrix-isolation and computational study of the HXeY…H₂O complexes ( Y = Cl, Br, and I).
Journal of Chemical Physics, 2014, 140, 044323/1-044323/10
IF: 2.952
10.1063/1.4862692

97. Walewski Łukasz, Dopieralski Przemysław, Shishkin Oleg V., Latajka Zdzisław
Quantum delocalization of benzene in the ring puckering coordinates.
International Journal of Quantum Chemistry, 2014, 114, 534-542
IF: 1.432
10.1002/qua.24606

98. Cao Qian, Berski Sławomir, Latajka Zdzisław, Räsänen Markku, Khriachtchev Leonid
Reaction of atomic hydrogen with formic acid.
Physical Chemistry Chemical Physics, 2014, 16, 5993-6001
IF: 4.493
10.1039/c3cp55265a

99. Anjukandi Padmesh, Dopieralski Przemysław, Ribas-Arino Jordi, Marx Dominik
The effect of tensile stress on the conformational free energy landscape of disulfide bonds.
PLoS One, 2014, 9, e108812/1-e108812/7
IF: 3.234
10.1371/journal.pone.0108812

100. Moc Jerzy
The electron affinity of Al₁₃H cluster: high level ab initio study.
Molecular Physics, 2014, 112, 2781-2790
IF: 1.72
10.1080/00268976.2014.911380

101. Pontecchiani Fabio, Simonovsky Eyal, Wieczorek Robert, Barbosa Nuno A., Rowińska-Żyrek Magdalena, Potocki Sławomir, Remelli Maurizio, Miller Yifat, Kozłowski Henryk
The unusual binding mechanism of Cu(II) ions to the poly-histidyl domain of a peptide found in the venom of an African viper.
Dalton Transactions, 2014, 43, 16680-16689
IF: 4.197
10.1039/c4dt02257b

102. Okrasiński Piotr, Latajka Zdzisław, Hättig Christof
Theoretical study on noncovalent interactions in the carbon nanotube-formic acid dimer system.
Journal of Physical Chemistry C, 2014, 118, 4483-4488
IF: 4.772
10.1021/jp411801h

103. Durlak Piotr, Latajka Zdzisław
Ab initio molecular dynamics study of the very short O–H···O hydrogen bonds in the condensed phases.
Journal of Chemical Theory and Computation, 2013, 9, 65-72
IF: 5.31
10.1021/ct300589r

104. Moc Jerzy
Addition complex and insertion isomers on the potential energy surface of the reaction of indium dimer with water studied with relativistic ECP.
Molecular Physics, 2013, 111, 3025-3035
IF: 1.642
10.1080/00268976.2013.766367

105. Moc Jerzy
Dissociation of multiple hydrogen molecules on the three-dimensional aluminium cluster : theoretical study.
Theoretical Chemistry Accounts, 2013, 132, 1-15
IF: 2.143
10.1007/s00214-013-1378-0

106. Shishkin Oleg V., Dopieralski Przemysław, Omelchenko Irina V., Gorb Leonid, Latajka Zdzisław, Leszczyński Jerzy
Entropy versus aromaticity in the conformational dynamics of aromatic rings.
Journal of Molecular Modeling, 2013, 19, 4073-4077
IF: 4.739
10.1007/s00894-012-1670-2

107. Tsuge Masashi, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Experimental and computational study of the HXel···HY complexes (Y=Br and I).
Journal of Chemical Physics, 2013, 138, 104314/1-104314/10
IF: 3.122
10.1063/1.4794309

108. 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.
Journal of Chemical Physics, 2013, 138, 134313/1-134313/9
IF: 3.122
10.1063/1.4798637

109. Wann Derek A., Bil Andrzej, Lane Paul D., Robertson Heather E., Rankin David W. H., Block Eric
Gas-phase structures of dithietane derivatives, including an electron diffraction study of 1,3-dithietane 1,1,3,3-tetraoxide.
Structural Chemistry, 2013, 24, 827-835
IF: 1.9
10.1007/s11224-012-0179-8

110. Kochman Michał Andrzej, Bil Andrzej, Morrison Carole A.
Hybrid QM/QM simulations of photochemical reactions in the molecular crystal N-salicylidene-2-chloroaniline.
Physical Chemistry Chemical Physics, 2013, 15, 10803-10816
IF: 4.198
10.1039/c3cp51263k

111. Durlak Piotr, Mierzwicki Krzysztof, Latajka Zdzisław
Investigations of the very short hydrogen bond in the crystal of nitromalonamide via Car–Parrinello and path integral molecular dynamics.
Journal of Physical Chemistry B, 2013, 117, 5430-5440
IF: 3.377
10.1021/jp312473b

112. Grzechnik Katarzyna, Mierzwicki Krzysztof, Mielke Zofia
Matrix-isolated hydrogen-bonded and Van der Waals complexes of hydrogen peroxide with OCS and CS₂.
ChemPhysChem, 2013, 14, 777-787
IF: 3.36
10.1002/cphc.201200696

113. Viciano Ignacio, Berski Sławomir, Martí Sérgio, Andrés Juan
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis.
Journal of Computational Chemistry, 2013, 34, 780-789
IF: 3.601
10.1002/jcc.23201

114. Bil Andrzej, Grzechnik Katarzyna, Mierzwicki Krzysztof, Mielke Zofia
OH-induced oxidative cleavage of dimethyl disulfide in the presence of NO.
Journal of Physical Chemistry A, 2013, 117, 8263-8273
IF: 2.775
10.1021/jp4047837

115. Cao Qian, Berski Sławomir, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
Spectroscopic and computational characterization of the HCO···H₂O complex.
Journal of Physical Chemistry A, 2013, 117, 4385-4393
IF: 2.775
10.1021/jp4009477

116. Dopieralski Przemysław, Ribas-Arino Jordi, Anjukandi Padmesh, Krupička Martin, Kiss Janos, Marx Dominik
The Janus-faced role of external forces in mechanochemical disulfide bond cleavage.
Nature Chemistry, 2013, 5, 685-691
IF: 23.297
10.1038/NCHEM.1676

117. Shishkina Svitlana V., Slabko Anzhelika I., Berski Sławomir, Latajka Zdzisław, Shishkin Oleg V.
Tuning of character of the N–O bond in HONO from covalent to protocovalent by different types of intramolecular interactions.
Journal of Chemical Physics, 2013, 139, 124308/1-124308/9
IF: 3.122
10.1063/1.4821999

118. Moc Jerzy
Ab initio correlated study of the Al₁₃ H^- anion : isomers, their kinetic stability and vertical detachment energies.
Chemical Physics Letters, 2012, 521, 12-16
IF: 2.145
10.1016/j.cplett.2011.11.035

119. Knapp C. E., Wann Derek A., Bil Andrzej, Schirlin J. T., Robertson Heather E., McMillan P. F., Rankin David W. H., Carmalt C. J.
Dimethylalkoxygallanes: monomeric versus dimeric gas-phase structures.
Inorganic Chemistry, 2012, 51, 3324-3331
IF: 4.593
10.1021/ic202775x

120. Moc Jerzy
Dissociative addition of water to a main group 13 metal cluster : computational study of the reaction of gallium dimer with H₂O.
Journal of Physical Chemistry A, 2012, 116, 5681-5688
IF: 2.771
10.1021/jp300958u

121. Moc Jerzy
Does Al₄H₁₄ – cluster anion exist ? High-level ab initio study.
Journal of Molecular Modeling, 2012, 18, 3427-3438
IF: 1.984
10.1007/s00894-012-1353-z

122. González-Navarrete Patricio, Domingo Luis R., Andrés Juan, Berski Sławomir, Silvi Bernard
Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory.
Journal of Computational Chemistry, 2012, 33, 2400-2411
IF: 3.835
10.1002/jcc.23085

123. Tsuge Masashi, Berski Sławomir, Stachowski Radosław, Räsänen Markku, Latajka Zdzisław, Khriachtchev Leonid
High kinetic stability of HXeBr upon interaction with carbon dioxide: HXeBr···CO₂ complex in a xenon matrix and HXeBr in a carbon dioxide matrix.
Journal of Physical Chemistry A, 2012, 116, 4510-4517
IF: 2.771
10.1021/jp301704n

124. González-Navarrete Patricio, Andrés Juan, Berski Sławomir
How a quantum chemical topology analysis enables prediction of electron density transfers in chemical reactions. The degenerated cope rearrangement of semibullvalene.
Journal of Physical Chemistry Letters, 2012, 3, 2500-2505
IF: 6.585
10.1021/jz300974v

125. Bil Andrzej, Morrison Carole A.
Modifying the fullerene surface using endohedral noble gas atoms: density functional theory based molecular dynamics study of C₇₀O₃.
Journal of Physical Chemistry A, 2012, 116, 3413-3419
IF: 2.771
10.1021/jp210529y

126. Andrés Juan, Berski Sławomir, Domingo Luis R., González-Navarrete Patricio
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.
Journal of Computational Chemistry, 2012, 33, 748-756
IF: 3.835
10.1002/jcc.22898

127. Berski Sławomir, Gordon Agnieszka J.
Topological (ELF and ρ) study of the unusually long N–O bond in (CF₃)₂NO–NO.
Chemical Physics Letters, 2012, 525-526, 24-31
IF: 2.145
10.1016/j.cplett.2011.12.035

128. Barone Vincenzo, Biczysko Małgorzata S., Bloino Julien, Borkowska-Panek Monika, Carnimeo Ivan, Panek Paweł
Toward anharmonic computations of vibrational spectra for large molecular systems.
International Journal of Quantum Chemistry, 2012, 112, 2185-2200
IF: 1.306
10.1002/qua.23224

129. Berski Sławomir, Latajka Zdzisław
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.
International Journal of Quantum Chemistry, 2011, 111, 2378-2389
IF: 1.357
10.1002/qua.22532

130. Kalinowski Jarosław, Berski Sławomir, Latajka Zdzisław
AIM and BET approach for ionic and covalent bond evolut.ion in reaction of hydrogen elimination from ammonia and lithium hydride
Chemical Physics Letters, 2011, 501, 587-593
IF: 2.337
10.1016/j.cplett.2010.11.053

131. Mierzwicki Krzysztof, Berski Sławomir, Latajka Zdzisław
AIM and ELF analysis of the H-, Me-, and F-substituted Fe^III-TAML complexes.
Chemical Physics Letters, 2011, 507, 29-36
IF: 2.337
10.1016/j.cplett.2011.03.044

132. Durlak Piotr, 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.
Journal of Molecular Modeling, 2011, 17, 2995-3004
IF: 1.797
10.1007/s00894-011-1020-9

133. Sałdyka Magdalena, Mielke Zofia, Mierzwicki Krzysztof, Coussan Stéphane, Roubin P.
CH stretching vibration of N-methylformamide as a sensitive probe of its complexation: infrared matrix isolation and computational study.
Physical Chemistry Chemical Physics, 2011, 13, 13992-14002
IF: 3.573
10.1039/c1cp20743a

134. Berski Sławomir, Gordon Agnieszka J.
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.
Journal of Chemical Physics, 2011, 135, 1-13
IF: 3.333
10.1063/1.3624894.

135. Mierzwicki Krzysztof, Rzepecka Ewa, Czeluśniak Izabela, Szymańska-Buzar Teresa
Computational and experimental studies into NMR characterization of [2+2] cycloaddition products of norbornene.
Chemical Physics Letters, 2011, 510, 115-119
IF: 2.337
10.1016/j.cplett.2011.05.015

136. Andrés Juan, Berski Sławomir, Domingo Luis R., Polo Victor, Silvi Bernard
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function.
Current Organic Chemistry, 2011, 15, 3566-3575
IF: 3.064
10.2174/138527211797636156

137. Shishkin Oleg V., Dopieralski Przemysław, Omelchenko Irina V., Gorb Leonid, Latajka Zdzisław, Leszczyński Jerzy
Dynamical nonplanarity of benzene. Evidences from the Car-Parrinello molecular dynamics study.
Journal of Physical Chemistry Letters, 2011, 2, 2881-2884
IF: 6.213
10.1021/jz201327t

138. Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Electron localization function and electron localizability indicator applied to study the bonding in the peroxynitrous acid HOONO.
Journal of Computational Chemistry, 2011, 32, 1528-1540
IF: 4.583
10.1002/jcc.21731

139. Kalinowski Jarosław, Berski Sławomir, Gordon Agnieszka J.
Electron localization function study on intramolecular electron transfer in the QTTFQ and DBTTFI radical anions.
Journal of Physical Chemistry A, 2011, 115, 13513-13522
IF: 2.946
10.1021/jp204585s

140. Dopieralski Przemysław, Ribas-Arino Jordi, Marx Dominik
Force-transformed free-energy surfaces and trajectory-shooting simulations reveal the mechano-stereochemistry of cyclopropane ring-opening reactions.
Angewandte Chemie - International Edition, 2011, 50, 7105-7108
IF: 13.455
10.1002/anie.201100399

141. Dopieralski Przemysław D., Burakowski Andrzej, Latajka Zdzisław, Olovsson Ivar
Hydration of NaHCO₃, KHCO₃, (HCO₃^-)₂, HCO₃^- and CO₃^2- from molecular dynamics simulation and speed of sound measurements.
Chemical Physics Letters, 2011, 507, 89-95
IF: 2.337
10.1016/j.cplett.2011.03.065

142. Berski Sławomir, Sensato F., Polo Victor, Andrés Juan, Safont V. S.
Olefin epoxidation by molybdenum peroxo compound : molecular mechanism characterized by the electron localization function and catastrophe theory.
Journal of Physical Chemistry A, 2011, 115, 514-522
IF: 2.946
10.1021/jp108440f

143. Dopieralski Przemysław, Perrin C. L., Latajka Zdzisław
On the intramolecular hydrogen bond in solution: Car-Parrinello and path integral molecular dynamics perspective.
Journal of Chemical Theory and Computation, 2011, 7, 3505-3513
IF: 5.215
10.1021/ct200580c

144. Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
On the multiple B-N bonding in boron compounds using the topological analysis of electron localization function (ELF).
New Journal of Chemistry, 2011, 35, 89-96
IF: 2.605
10.1039/c0nj00517g

145. Dopieralski Przemysław, Anjukandi Padmesh, Rückert M., Shiga M., Ribas-Arino Jordi, Marx Dominik
On the role of polymer chains in transducing external mechanical forces to benzocyclobutene mechanophores.
Journal of Materials Chemistry, 2011, 21, 8309-8316
IF: 5.968
10.1039/c0jm03698f

146. Wojtaś Maciej, Bil Andrzej, Jakubas Ryszard, Gągor Anna, Pietraszko Adam, Czupiński Olaf, Tylczyński Z., Isakov Dmitry
Organic-inorganic compounds with strong nonlinear optical properties based on 2,4,6-trimethylpyridinium and tetrahedral BF₄^- networks.
Physical Review B, 2011, 83, 1-13
IF: 3.691
10.1103/PhysRevB.83.144103

147. 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.
Chemical Physics Letters, 2011, 506, 15-21
IF: 2.337
10.1016/j.cplett.2011.02.043

148. Moc Jerzy
Physisorption and dissociative chemisorption of H₂ on sub-nanosized Al^-₁₃ anion cluster: ab initio study.
European Physical Journal D, 2011, 61, 397-402
IF: 1.476
10.1140/epjd/e2010-10389-2

149. Durlak Piotr, Latajka Zdzisław
Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations.
Journal of Molecular Modeling, 2011, 17, 2159-2168
IF: 1.797
10.1007/s00894-010-0939-6

150. Panek Paweł, Biczysko Małgorzata S., Latajka Zdzisław
Reinvestigation of spectroscopic properties for ammonia-hydrogen halide complexes from Car-Parrinello molecular dynamics.
Chemical Physics Letters, 2011, 514, 44-48
IF: 2.337
10.1016/j.cplett.2011.08.060

151. Bil Andrzej, Kolb B., Atkinson R., Pettifor D. G., Thonhauser T., Kolmogorov A. N.
Van der Waals interactions in the ground state of Mg(BH₄)₂ from density functional theory.
Physical Review B, 2011, 83, 1-7
IF: 3.691
10.1103/PhysRevB.83.224103

152. 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.
Journal of Computational Chemistry, 2010, 31, 2555-2567
IF: 4.05
10.1002/jcc.21547

153. Durlak Piotr, Latajka Zdzisław
Car-Parrinello and path integral molecular dynamics study of the hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene.
Chemical Physics Letters, 2010, 499, 56-61
IF: 2.282
10.1016/j.cplett.2010.09.045

154. Biczysko Małgorzata S., Panek Paweł, Scalmani G., Bloino Julien, Barone Vincenzo
Harmonic and anharmonic vibrational frequency calculations with the double-hybrid B2PLYP method: analytic second derivatives and benchmark studies.
Journal of Chemical Theory and Computation, 2010, 6, 2115-2125
IF: 5.138
10.1021/ct100212p

155. Moc Jerzy, Simmie J. M.
Hydrogen abstraction from n-butanol by the hydroxyl radical: high level ab initio study of the relative significance of various abstraction channels and the role of weakly bound intermediates.
Journal of Physical Chemistry A, 2010, 114, 5558-5564
IF: 2.732
10.1021/jp1009065

156. Durlak Piotr, Mierzwicki Krzysztof, Latajka Zdzisław, Ratajczak Henryk
Nature of bonding in substituted polyacetylene: a combined AIM-ELF analysis.
Journal of Molecular Structure, 2010, 976, 392-396
IF: 1.599
10.1016/j.molstruc.2010.03.080

157. Wiśniewski Łukasz, Deperasińska Irena, Staszewska Anna, Stefanowicz Piotr, Berski Sławomir, Lipkowski Paweł, Szewczuk Zbigniew, Szemik-Hojniak Anna
Photophysical properties of dipeptides containing substituted 3-(quinoxalin-6-yl) alanine. Spectroscopic studies and theoretical calculations.
Journal of Physical Chemistry A, 2010, 114, 9405-9412
IF: 2.732
10.1021/jp911285u

158. 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.
Chemical Physics Letters, 2010, 493, 392-398
IF: 2.282
10.1016/j.cplett.2010.05.054

159. Dopieralski Przemysław D., Latajka Zdzisław, Olovsson Ivar
Proton transfer dynamics in crystalline maleic acid from molecular dynamics calculations.
Journal of Chemical Theory and Computation, 2010, 6, 1455-1461
IF: 5.138
10.1021/ct100078w

160. Dopieralski Przemysław D., Latajka Zdzisław, Olovsson Ivar
Proton-transfer dynamics in the (HCO₃^-)₂ dimer of KHCO₃ from Car-Parrinello and path-integrals molecular dynamics calculations.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2010, B66, 222-228
IF: 1.829
10.1107/S0108768110002314

161. Berski Sławomir, Latajka Zdzisław, Gordon Agnieszka J.
Quantum chemical topology study on the electronic structure of cis- and trans-FONO.
Journal of Chemical Physics, 2010, 133, 034304/1-034304/9
IF: 2.921
10.1063/1.3460593

162. Berski Sławomir, Latajka Zdzisław
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.
International Journal of Quantum Chemistry, 2010, 110, 1890-1900
IF: 1.302
10.1002/qua.22383

163. Shishkin Oleg V., Dopieralski Przemysław, Palamarchuk G. V., Latajka Zdzisław
Rotation around the glycosidic bond as driving force of proton transfer in protonated 2'-deoxyriboadenosine monophosphate (dAMP).
Chemical Physics Letters, 2010, 490, 221-225
IF: 2.282
10.1016/j.cplett.2010.03.044

164. Durlak Piotr, Latajka Zdzisław, Berski Sławomir
A Car-Parrinello and path integral molecular dynamics study of the intramolecular lithium bond in the lithium 2-pyridyl-N-oxide acetate.
Journal of Chemical Physics, 2009, 131, 1-8
IF: 3.093
10.1063/1.3175797

165. Bil Andrzej, Latajka Zdzisław, Morrison Carole A.
C₇₀ oxides and ozonides and the mechanism of ozonolysis on the fullerene surface. A theoretical study.
Journal of Physical Chemistry A, 2009, 113, 9891-9898
IF: 2.899
10.1021/jp9024798

166. Durlak Piotr, Latajka Zdzisław
Car-Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bond in the novel class of anionic H-chelates: 6-nitro-2,3-dipyrrol-2-ylquinoxaline anion.
Chemical Physics Letters, 2009, 480, 173-177
IF: 2.291
10.1016/j.cplett.2009.09.012

167. Durlak Piotr, Latajka Zdzisław
Car-Parrinello molecular dynamics and density functional theory simulations of infrared spectra for acetic acid monomers and cyclic dimers.
Chemical Physics Letters, 2009, 477, 249-254
IF: 2.291
10.1016/j.cplett.2009.07.010

168. Wieczorek Robert, Durlak Piotr, Latajka Zdzisław
DFT studies of H₃N–X (X= Li, Na, K, Rb, Cs and Fr) systems.
Polish Journal of Chemistry, 2009, 83, 761-769
IF: 0.523

169. Yaremko Anatoly M., Ratajczak Henryk, Barnes Austin J., Baran Jan, Durlak Piotr, Latajka Zdzisław
Fermi resonance and strong anharmonic effects in the absorption spectra of the ν-OH (ν-OD) vibration of solid H–and D-benzoic acid.
Chemical Physics, 2009, 364, 51-63
IF: 2.277
10.1016/j.chemphys.2009.08.011

170. Dopieralski Przemysław, Panek Jarosław, Latajka Zdzisław
First-principles investigation of isomerization by proton transfer in β-fumaric acid crystal.
Journal of Chemical Physics, 2009, 130, 164517/1-164517/9
IF: 3.093
10.1063/1.3124192

171. Latajka Zdzisław, Gajewski Grzegorz, Barnes Austin J., Xue D., Ratajczak Henryk
Hyperpolarizabilities of some model hydrogen-bonded complexes: PM3 andab initio studies.
Journal of Molecular Structure, 2009, 928, 121-124
IF: 1.551
10.1016/j.molstruc.2009.03.024

172. Moc Jerzy
Interaction of Ga₃ cluster with molecular hydrogen: combined DFT and CCSD(T) theoretical study.
European Physical Journal D, 2009, 53, 309-317
IF: 1.42
10.1140/epjd/e2009-00141-6

173. Golec Barbara, Bil Andrzej, Mielke Zofia
Photochemistry of formaldoxime–nitrous acid complexes in an argon matrix: identification of formaldoxime nitrite.
Journal of Physical Chemistry A, 2009, 113, 9434-9441
IF: 2.899
10.1021/jp9048428

174. Dopieralski Przemysław D., Latajka Zdzisław, Olovsson Ivar
Proton distribution in KHCO₃ from ab initio molecular dynamics simulation.
Chemical Physics Letters, 2009, 476, 223-226
IF: 2.291
10.1016/j.cplett.2009.06.048

175. Moc Jerzy, Simmie J. M., Curran H. J.
The elimination of water from a conformationally complex alcohol: a computational study of the gas phase dehydration of n-butanol.
Journal of Molecular Structure, 2009, 928, 149-157
IF: 1.551
10.1016/j.molstruc.2009.03.026

176. Dopieralski Przemysław, Panek Jarosław, Mierzwicki Krzysztof, Latajka Zdzisław, Ratajczak Henryk, Barnes Austin J.
Theoretical study on the polarizability and hyperpolarizability of hydrogen bonded complexes of nitropyridines with hydrogen fluoride.
Journal of Molecular Structure-Theochem, 2009, 916, 72-75
IF: 1.216
10.1016/j.theochem.2009.09.008

177. Moc Jerzy
What is the energy barrier for H₂ dissociation on group 13 sub-nanosized metal cluster to form dihydride? Density functional dependence study.
Chemical Physics Letters, 2009, 482, 15-19
IF: 2.291
10.1016/j.cplett.2009.10.006

178. Moc Jerzy, Gordon M. S.
A theoretical study of the reaction of Ti⁺ with propane.
Theoretical Chemistry Accounts, 2008, 120, 243-261
IF: 2.37
10.1007/s00214-007-0315-5

179. Ratajczak Henryk, Barnes Austin J., Baran Jan, Yaremko Anatoly M., Latajka Zdzisław, Dopieralski Przemysław
Anharmonic interactions and infrared bandshape of the hydrogen bond vibration of potassium hydrogen (deuterium) maleate crystals.
Journal of Molecular Structure, 2008, 887, 9-19
IF: 1.594
10.1016/j.molstruc.2007.10.005

180. Ejfler Jolanta, Szafert Sławomir, Mierzwicki Krzysztof, Jerzykiewicz Lucjan B., Sobota Piotr
Homo- and heteroleptic zinc aminophenolates as initiators for lactide polymerization.
Dalton Transactions, 2008, 6556-6562
IF: 3.58
10.1039/B808882A

181. Moc Jerzy
Hydrogenation of aluminium hexamer: ab initio molecular orbital theory and density functional theory study.
Chemical Physics Letters, 2008, 466, 116-121
IF: 2.169
10.1016/j.cplett.2008.10.033

182. Latajka Zdzisław, Gajewski Grzegorz, Barnes Austin J., Ratajczak Henryk
Hyperpolarizabilities of hydrogen-bonded complexes of phenol derivatives with ammonia: PM3 andab initio studies.
Journal of Molecular Structure, 2008, 880, 48-51
IF: 1.594

183. Mielke Zofia, Mucha Małgorzata, Bil Andrzej, Golec Barbara, Coussan Stéphane, Roubin P.
Photo-induced hydrogen exchange reaction between methanol and glyoxal: formation of hydroxyketene.
ChemPhysChem, 2008, 9, 1774-1780
IF: 3.636
10.1002/cphc.200800249

184. Ilczyszyn Marek, Chwaleba Dorota, Mierzwicki Krzysztof, Ilczyszyn Maria M.
Structural role of hydrogen bond networks in amino acid-acid systems. (I) The network with highly polarizable OHO hydrogen bonds in sarcosine-methanesulfonic acid (2:1) crystal.
Chemical Physics, 2008, 351, 99-105
IF: 1.961

185. Mierzwicki Krzysztof, Mielke Zofia, Sałdyka Magdalena, Coussan Stéphane, Roubin P.
Structure, spectra and stability of a tetrafluoromethane-water complex.
Physical Chemistry Chemical Physics, 2008, 10, 1292-1297
IF: 4.064
10.1039/B714145A

186. Panek Jarosław, Berski Sławomir
Symmetry-adapted perturbation theory study of dimers and water complexes of hypohalous acids HOF, HOCl and HOBr.
Chemical Physics Letters, 2008, 467, 41-45
IF: 2.169
10.1016/j.cplett.2008.11.014

187. Berski Sławomir, Mierzwicki Krzysztof, Bil Andrzej, Latajka Zdzisław
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.
Chemical Physics Letters, 2008, 460, 559-562
IF: 2.169
10.1016/j.cplett.2008.06.051

188. Kisowska Karolina, Berski Sławomir, 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.
Journal of Computational Chemistry, 2008, 29, 2677-2692
IF: 3.39
10.1002/jcc.21010

189. Polo Victor, Andrés Juan, Berski Sławomir, Domingo Luis R., Silvi Bernard
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology.
Journal of Physical Chemistry A, 2008, 112, 7128-7136
IF: 2.871
10.1021/jp801429m

190. Lundell Jan, Latajka Zdzisław
Vibrational calculations for the H₂O...CO complex.
Journal of Molecular Structure, 2008, 887, 172-179
IF: 1.594

191. Moc Jerzy, Musaev D. G., Morokuma K.
Zeolite-supported palladium tetramer and its reactivity toward H₂ molecules: computational studies.
Journal of Physical Chemistry A, 2008, 112, 5973-5983
IF: 2.871
10.1021/jp711403x

192. Durlak Piotr, Morrison Carole A., Middlemiss D. S., Latajka Zdzisław
Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system.
Journal of Chemical Physics, 2007, 127, 1-8
IF: 3.044
https://doi.org/10.1063/1.2749251

193. Berski Sławomir, Gajewski Grzegorz, Latajka Zdzisław
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.
Journal of Molecular Structure, 2007, 844-845, 278-285
IF: 1.486
10.1016/j.molstruc.2007.05.024

194. Latajka Zdzisław, Gajewski Grzegorz, Barnes Austin J., Ratajczak Henryk
Hyperpolarizabilities of strongly hydrogen-bonded molecular complexes: PM3 andab initio studies.
Journal of Molecular Structure, 2007, 844-845, 340-342
IF: 1.486

195. Bil Andrzej, Berski Sławomir, Latajka Zdzisław
On three-electron bonds and hydrogen bonds in the open-shell complexes. [H₂X₂]⁺ for X= F, Cl and Br.
Journal of Chemical Information and Modeling, 2007, 47, 1021-1030
IF: 2.986
10.1021/ci600355g

196. Palmer M. H., Gordon Agnieszka J.
The electronic states of isothiazole studied by VUV absorption spectroscopy and ab initio configuration interaction methods.
Chemical Physics, 2007, 342, 151-162
IF: 1.805

197. Moc Jerzy
The hydrogenated aluminium trimer: a theoretical examination of the formation and interconversion pathways.
European Physical Journal D, 2007, 45, 247-252
IF: 1.828
10.1140/epjd/e2007-00267-5

198. Ilczyszyn Marek, Godzisz Dorota, Ilczyszyn Maria M., Mierzwicki Krzysztof
¹³C chemical shift tensors of hyrogen bonded amino acids: relations between experimental and calculated results.
Chemical Physics, 2006, 323, 231-242
IF: 1.984

199. Panek Jarosław J., Wawrzyniak Piotr Kornel, Latajka Zdzisław, Lundell Jan
Interaction energy decomposition analysis for formic acid complexes with argon and krypton atoms.
Chemical Physics Letters, 2006, 417, 100-104
IF: 2.462
10.1016/j.cplett.2005.09.129

200. Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory.
Journal of Physical Chemistry A, 2006, 110, 13939-13947
IF: 3.047
10.1021/jp068071t

201. Lundell Jan, Berski Sławomir, Lignell A., Latajka Zdzisław
Quantum chemical study of the hydrogen-bonded HXeOH-H₂O complex.
Journal of Molecular Structure, 2006, 790, 31-39
IF: 1.495
10.1016/j.molstruc.2005.11.015

202. Berski Sławomir, Latajka Zdzisław
Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C₂H^. + NH₃) - the electron localization function study.
Chemical Physics Letters, 2006, 426, 273-279
IF: 2.462
10.1016/j.cplett.2006.06.049

203. Moc Jerzy
Reaction of the ground-state Al(²P) with silane: Examination of the potential energy surfaces for complexation, insertion and interconversion.
Chemical Physics Letters, 2006, 429, 43-48
IF: 2.462
10.1016/j.cplett.2006.08.008

204. Mielke Zofia, Coussan Stéphane, Mierzwicki Krzysztof, Roubin P., Sałdyka Magdalena
The complexes between CH₃OH and CF_4. Infrared matrix isolation and theoretical studies.
Journal of Physical Chemistry A, 2006, 110, 4712-4718
IF: 3.047
10.1021/jp057300t

205. Bil Andrzej, Latajka Zdzisław
The hydroperoxy radical as a hydrogen bond acceptor. HOO–HCl complexes—ab initio study.
Journal of Computational Chemistry, 2006, 27, 287-295
IF: 4.893
10.1002/jcc.20333

206. Moc Jerzy, Panek Jarosław
The hypervalent PF₄H species dimer: a system with double blue-shifted P–H···F hydrogen bonding?.
Chemical Physics Letters, 2006, 419, 362-368
IF: 2.462
10.1016/j.cplett.2005.12.014

207. Osowska Karolina, Mierzwicki Krzysztof, Szafert Sławomir
Trapping the dirhenium alkynyl Fischer type carbene through Michael addition. Unexpected room-temperature E/Z isomerization of (CO)₅Re(CO)₄Re(=C(OMe)CH=C(NMe₂)TMS.
Organometallics, 2006, 25, 3544-3547
IF: 3.632
10.1021/om0510977

208. Moc Jerzy, Bober Karolina, Mierzwicki Krzysztof
Trimers and tetramers of MH and MH₃ (M=Al.,Ga): theoretical study.
Chemical Physics, 2006, 327, 247-260
IF: 1.984
10.1016/j.chemphys.2006.04.015

209. Ozeryanskii Valery A., Pozharskii Alexander F., Bieńko Agnieszka, Sawka-Dobrowolska Wanda, Sobczyk Lucjan
[NHN]⁺ hydrogen bonding in protonated 1,8-bis(dimethylamino)-2,7-dimethoxynaphthalene. X-ray diffraction, infrared, and theoretical ab initio and DFT studies.
Journal of Physical Chemistry A, 2005, 109, 1637-1642
IF: 2.898

210. Moc Jerzy
Can gallium dimer react effectively with three H₂ molecules to from digallane?
Chemical Physics, 2005, 313, 93-100
IF: 1.934
10.1016/j.chemphys.2004.12.018

211. Bil Andrzej, Latajka Zdzisław
Hydroperoxy radical as hydrogen bond donor : NH₃-HOO complex - ab initio and topological study.
Chemical Physics Letters, 2005, 406, 366-370
IF: 2.438
10.1016/j.cplett.2005.03.022

212. Panek Jarosław, Jezierska Aneta, Mierzwicki Krzysztof, Latajka Zdzisław, Koll Aleksander
Molecular modeling study of leflunomide and its active metabolite analogues.
Journal of Chemical Information and Modeling, 2005, 45, 39-48
IF: 2.923
10.1021/ci049754d

213. Moc Jerzy, Bober Karolina, Panek Jarosław
On the existence of MH_n species with M=Al., Ga and n= 4,5,6. Computational study of structures, stabilities and bonding.
Journal of Molecular Modeling, 2005, 12, 93-100
IF: 1.67
10.1007/s00894-005-0010-1

214. Wawrzyniak Piotr Kornel, Panek Jarosław, Lundell Jan, Latajka Zdzisław
On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes.
Journal of Molecular Modeling, 2005, 11, 351-361
IF: 1.67
10.1007/s00894-005-0267-4

215. Moc Jerzy
Reactivity of aluminium dimer H₂: the performance of high level ab initio and density functional methods for prediction of reaction paths.
Chemical Physics Letters, 2005, 401, 497-502
IF: 2.438
10.1016/j.cplett.2004.11.116

216. Andrés Juan, Berski Sławomir, Feliz M., Llusar R., Sensato F., Silvi Bernard
The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function.
Comptes Rendus Chimie, 2005, 8, 1400-1412
10.1016/j.crci.2004.12.014

217. Olbert-Majkut Adriana, Mierzwicki Krzysztof, Mielke Zofia
Theoretical studies of cooperativity effects in the ternary complexes of nitrous acid with ammonia water.
Journal of Molecular Structure, 2005, 738, 193-203
IF: 1.44

218. Asselin P., Goubet M., Latajka Zdzisław, Soulard P., Lewerenz M.
Vibrational dynamics of the hydrogen bonded complexes (CH₂)₂O–HF and –DF investigated by combined jet- and cell-Fourier transform infrared spectroscopy.
Physical Chemistry Chemical Physics, 2005, 7, 592-599
IF: 2.519

219. Atamas N.A., Yaremko Anatoly M., Seeger T., Leipertz A., Bieńko Agnieszka, Latajka Zdzisław, Ratajczak Henryk, Barnes Austin J.
A study of the Raman spectra of alkanes in the Fermi-resonance region.
Journal of Molecular Structure, 2004, 708, 189-195
IF: 1.2

220. Sambrano J. R., Gracia L., Andrés Juan, Berski Sławomir, Beltrán A.
A theoretical study on the gas phase reactions of the anions NbO₃^-, NbO₅^-, and NbO₂(OH)₂^- with H₂O and O₂.
Journal of Physical Chemistry A, 2004, 108, 10850-10860
IF: 2.639
10.1021/jp047229b

221. Stępień Marcin, Latos-Grażyński Lechosław, Szterenberg Ludmiła, Panek Jarosław, Latajka Zdzisław
Cadmium(II) and nickel(II) complexes of benziporphyrins. A study of weak intramolecular metal-arene interactions.
Journal of the American Chemical Society, 2004, 126, 4566-4580
IF: 6.903
10.1021/ja039384u

222. Berski Sławomir, Ciunik Zbigniew, Drabent Krzysztof, Latajka Zdzisław, Panek Jarosław
Dominant role of C-Br···N halogen bond in molecular self-organization. Crystallographic and quantum-chemical study of Schiff-base-containing triazoles.
Journal of Physical Chemistry B, 2004, 108, 12327-12332
IF: 3.834
10.1021/jp049742v

223. Bil Andrzej, Latajka Zdzisław
Examination of the hydroperoxy radical and its closed-shell "analogues" - the protonation sites: topological predictions and ab initio study of the protonated forms.
Chemical Physics, 2004, 305, 243-252
IF: 2.316
10.1016/j.chemphys.2004.06.062

224. Gawryszewska Paula, Malta Oscar L., Longo Ricardo L., Silva F. R. G. e, Alves S., Mierzwicki Krzysztof, Latajka Zdzisław, Pietraszkiewicz M., Legendziewicz Janina
Experimental and theoretical study of the photophysics and structures of europium cryptates incorporating 3,3^'-bi-isoquinoline-2,2^'-dioxide.
ChemPhysChem, 2004, 5, 1577-1584
IF: 3.596
10.1002/cphc.200400036

225. Krajewska Magdalena, Latajka Zdzisław, Mielke Zofia, Mierzwicki Krzysztof, Olbert-Majkut Adriana, Sałdyka Magdalena
Hydrogin bonding in allene complexes with nitric and nitrous acids: theoretical and infrared matrix isolation study.
Journal of Physical Chemistry B, 2004, 108, 15578-15586
IF: 3.834
10.1021/jp0484682

226. Moc Jerzy
Reaction of gallium dimer with H₂: a theoretical study of the process mechanism.
Chemical Physics Letters, 2004, 395, 38-43
IF: 2.438
10.1016/j.cplett.2004.07.046

227. Bil Andrzej, Latajka Zdzisław
The examination of the hydroperoxy radical and its closed-shell "analogues" by means of topological methods of quantum chemistry: AIM and ELF.
Chemical Physics, 2004, 303, 43-53
IF: 2.316
10.1016/j.chemphys.2004.05.020

228. Bil Andrzej, Latajka Zdzisław
The hydroperoxy radical and its closed-shell^,analoques^,: ab initio investigations.
Chemical Physics Letters, 2004, 388, 158-163
IF: 2.438
10.1016/j.cplett.2004.02.079

229. Wawrzyniak Piotr Kornel, Panek Jarosław, Latajka Zdzisław, Lundell Jan
Theoretical study of the complex between formic acid and argon
Journal of Molecular Structure, 2004, 691, 115-122
IF: 1.2
10.1016/j.molstruc.2003.12.011

230. Wawrzyniak Piotr Kornel, Panek Jarosław, Latajka Zdzisław, Lundell Jan
Theoretical study of the complex between formic acid and argon.
Journal of Molecular Structure, 2004, 704, 297-304
IF: 1.2
10.1016/j.molstruc.2004.07.028

231. Berski Sławomir, Gutsev G. L., Mochena M. D., Andrés Juan
Toward understanding the electron density distribution in magnetic clusters : insight from the ELF and AIM analyses of ground-state Fe₄.
Journal of Physical Chemistry A, 2004, 108, 6025-6031
IF: 2.639
10.1021/jp0487814

232. Polo Victor, Andrés Juan, Castillo R., Berski Sławomir, Silvi Bernard
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.
Chemistry-A European Journal, 2004, 10, 5165-5172
IF: 4.517
10.1002/chem.200400161

233. Goubet M., Asselin P., Soulard P., Lewerenz M., Latajka Zdzisław
Vibrational dynamics of medium strength hydrogen bonds: Fourier transform infrared spectra and band contour analysis of the DF stretching region of (CH₂)₂ S–DF.
Journal of Chemical Physics, 2004, 121, 7784-7794
IF: 3.105

234. Lundell Jan, Berski Sławomir, Latajka Zdzisław
Ab initio characterization of the xenon dihydride dimer - (HXeH)₂.
Chemical Physics Letters, 2003, 371, 295-303
IF: 2.438
10.1016/S0009-2614(03)00267-7

235. Moc Jerzy, Musaev D. G., Morokuma K.
Activation and adsorption of multiple H₂ molecules on a Pd₅ cluster: a density functional study.
Journal of Physical Chemistry A, 2003, 107, 4929-4939
IF: 2.792
10.1021/jp0343436

236. Mierzwicki Krzysztof, Latajka Zdzisław
Basis set superposition error in N-body clusters.
Chemical Physics Letters, 2003, 380, 654-664
IF: 2.438

237. Gajewski Grzegorz, Mierzwicki Krzysztof, Latajka Zdzisław
Crystal structure and bonding properties of Li₂I(OH).
Chemical Physics Letters, 2003, 369, 139-144
IF: 2.438

238. Latajka Zdzisław, Gajewski Grzegorz, Ratajczak Henryk, Venturini J.
Hyperpolarizalities of pyridine derivatives and their protonated species:ab initio studies.
Bulletin of the Polish Academy of Sciences. Chemistry, 2003, 51, 1-4
IF: 0.271

239. Wierzejewska Maria, Moc Jerzy
Isomerization and dissociation of CHNS : quantum mechanical study.
Journal of Physical Chemistry A, 2003, 107, 11209-11216
IF: 2.792
10.1021/jp030971b

240. Moc Jerzy, Wierzejewska Maria
Isomerization pathways of singlet Ga₂H₂: quantum-mechanical predictions.
Chemical Physics Letters, 2003, 380, 304-312
IF: 2.438
10.1016/j.cplett.2003.08.115

241. Bieńko Agnieszka, Latajka Zdzisław, Sawka-Dobrowolska Wanda, Sobczyk Lucjan, Ozeryanskii Valery A., Pozharskii Alexander F., Grech Eugeniusz, Nowicka-Scheibe J.
Low barrier hydrogen bond in protonated proton sponge. X-ray diffraction, infrared, and theoretical ab initio and density functional theory studies.
Journal of Chemical Physics, 2003, 119, 4313-4319
IF: 2.95

242. D'Amelio N., Gaggelli Elena, Gajewska A., Kochman H., Kochman K., Kozłowski Henryk, Latajka Zdzisław, Młynarz Piotr, Panek Jarosław, Valensin Gianni
Structural analysis and sheep pituitary receptor binding of GnRH and its complexes with metal ions.
Journal of Inorganic Biochemistry, 2003, 94, 28-35
IF: 2.343
10.1016/S0162-0134(02)00630-X

243. Utko Józef, Przybylak Szymon, Jerzykiewicz Lucjan B., Mierzwicki Krzysztof, Latajka Zdzisław, Sobota Piotr
The first structurally characterized nonorganometallic titanium(III) alkoxo-bridged dinuclear complexes.
Inorganic Chemistry, 2003, 42, 267-269
IF: 3.389
10.1021/ic020622g

244. Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
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.
Journal of Physical Chemistry A, 2003, 107, 6014-6024
IF: 2.792
10.1021/jp030272z

245. Bieńko Agnieszka, Latajka Zdzisław
Theoretical study on the structures and vibrational spectra of the H₂SO₄—(CO₂)_x (x=1, 2) hydrogen bonded complexes.
Chemical Physics Letters, 2003, 374, 577-582
IF: 2.438

246. Biczysko Małgorzata S., Latajka Zdzisław
Accuracy of theoretical potential energy profiles along proton-transfer coordinate for XH-NH₃ (X=F, Cl, Br) hydrogen-bonded complexes.
Journal of Physical Chemistry A, 2002, 106, 3197-3201
IF: 2.765

247. Calatayud M., Berski Sławomir, Beltrán A., Andrés Juan
An atom-in-molecules and electron-localization-function study of the interaction between O₂ and V_xO_y⁺/V_xO_y (x = 1, 2, y = 1-5) clusters.
Theoretical Chemistry Accounts, 2002, 108, 12-20
IF: 1.421
10.1007/s00214-002-0350-1

248. Atamas N.A., Yaremko Anatoly M., Bulavin L. A., Pogorelov V. E., Berski Sławomir, Latajka Zdzisław, Ratajczak Henryk, Abkowicz-Bieńko Agnieszka J.
Anharmonic interactions and Fermi resonance in the vibrational spectra of alcohols.
Journal of Molecular Structure, 2002, 605, 187-198
IF: 1.122
10.1016/S0022-2860(01)00762-1

249. Ciurla H., Hanuza Jerzy, Talik Tadeusz, Talik Z., Korabik Maria, Mroziński Jerzy
Chemical and magnetic properties of the new copper(II) complexes with alkylaminoacetylureas.
Journal of Alloys and Compounds, 2002, 341, 111-114
IF: 1.014
10.1016/S0925-8388(02)00085-3

250. Berski Sławomir, Latajka Zdzisław
Comparison of lithium and hydrogen bonds in (X···Li···X)^- and (X···H···X)^- (X=F, Cl and Br) complexes: topological analysis of electron localization function.
International Journal of Quantum Chemistry, 2002, 90, 1108-1120
IF: 1.514
10.1002/qua.10227

251. Bieńko Agnieszka, Latajka Zdzisław
Density functional studies of 1:1 and 1:2 sulfuric acid complexes with carbon monoxide.
Chemical Physics, 2002, 282, 207-218
IF: 2.203

252. Gajewski Grzegorz, Latajka Zdzisław, Ratajczak Henryk
Density functional studies of the cobaltous acid dimer-preliminary results.
Bulletin of the Polish Academy of Sciences. Chemistry, 2002, 50, 131-137
IF: 0.159

253. Panek Jarosław, Latajka Zdzisław, Lundell Jan
DFT calculations of HRgX (Rg = rare gas; X = halogen) molecules.
Physical Chemistry Chemical Physics, 2002, 4, 2504-2510
IF: 1.838
10.1039/b109578a

254. Talik Tadeusz, Tokhadze K. G., Mielke Zofia
Infrared spectra and molecular dynamics simulations of cis-HONO isomer in an argon matrix.
Journal of Molecular Structure, 2002, 611, 95-102
IF: 1.122

255. Olbert-Majkut Adriana, Mielke Zofia, Wieczorek Robert, Latajka Zdzisław
Matrix isolation and DFT studies of nitrous acid complexes with nitrogen dioxide.
International Journal of Quantum Chemistry, 2002, 90, 1140-1150
IF: 1.514
10.1002/qua.10228

256. Barnes Austin J., Latajka Zdzisław, Biczysko Małgorzata S.
Proton transfer in strongly hydrogen-bonded molecular complexes: matrix effects.
Journal of Molecular Structure, 2002, 614, 11-21
IF: 1.122

257. Moc Jerzy
Reactions in the SbF₅/HF/PF₃ system: a DFT and ab initio study.
Chemical Physics Letters, 2002, 363, 328-336
IF: 2.526
10.1016/S0009-2614(02)01212-5

258. Berski Sławomir, Latajka Zdzisław, Andrés Juan
The nature of the Au-Rg bond in the [AuRg₄]²⁺ (Rg=Ar, Kr and Xe) molecules.
Chemical Physics Letters, 2002, 356, 483-489
IF: 2.526
10.1016/S0009-2614(02)00393-7

259. Feliz M., Llusar R., Andrés Juan, Berski Sławomir, Silvi Bernard
Topological analysis of the bonds in incomplete cuboidal [Mo₃S₄] clusters.
New Journal of Chemistry, 2002, 26, 844-850
IF: 2.06
10.1039/B202907C

260. Lundell Jan, Latajka Zdzisław
Density functional studies of hydrogen-bonded systems. II. Solvation of the H₂O-CO complex by a nonpolar solvent.
Chemical Physics, 2001, 263, 221-230
IF: 1.957

261. Moc Jerzy, Panek Jarosław
Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study.
Chemical Physics Letters, 2001, 345, 497-504
IF: 2.364
10.1016/S0009-2614(01)00908-3

262. Berski Sławomir, Latajka Zdzisław, Silvi Bernard, Lundell Jan
Electron localization function studies of the nature of binding in neutral rare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH.
Journal of Chemical Physics, 2001, 114, 4349-4358
IF: 3.147
10.1063/1.1347372

263. Moc Jerzy, Wilgocki Michał
Molecular structures of iridium(III) complexes containing protonated (enH⁺) and non-protonated (en*) monodentately bound 1,2-ethanediamine: mer-[Ir(en)(enH)Cl₃]⁺ and mer-[Ir(en)(en^*)Cl₃]. Comparative DFT and ab initio theoretical study.
Journal of Molecular Structure, 2001, 595, 57-65
IF: 0.907
10.1016/S0022-2860(01)00492-6

264. Mierzwicki Krzysztof, Latajka Zdzisław
Nonadditivity of interaction in Li(NH₃)_n and Li(NH₃)_n+ (n=1–4) clusters
Chemical Physics, 2001, 265, 301-311
IF: 1.957

265. Lundell Jan, Panek Jarosław, Latajka Zdzisław
Quantum chemical calculations on FXeSiF.
Chemical Physics Letters, 2001, 348, 147-154
IF: 2.364
10.1016/S0009-2614(01)01099-5

266. Latajka Zdzisław, Ratajczak Henryk
Quantum chemical studies Cl^-...HNO complex in the singlet and triplet electronic states.
Bulletin of the Polish Academy of Sciences. Chemistry, 2001, 49, 125-131
IF: 0.342

267. Ratajczak Henryk, Baran Jan, Barnes Austin J., Barycki J., Debrus S., Latajka Zdzisław, May M., Pietraszko Adam
Structural and vibrational study of a novel nonlinear optical material: 3-nitrobenzoic acid hydrazide.
Journal of Molecular Structure, 2001, 596, 17-23
IF: 0.907

268. Berski Sławomir, Jaszewski Adrian, Jezierska Julia
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).
Chemical Physics Letters, 2001, 341, 168-178
IF: 2.364
10.1016/S0009-2614(01)00471-7

269. Gumienna-Kontecka Elżbieta, Berthon Guy, Fritsky Igor O., Wieczorek Robert, Latajka Zdzisław, Kozłowski Henryk
2-(Hydroxyimino)propanohydroxamic acid, a new effective ligand for aluminium.
Journal of the Chemical Society, Dalton Transactions, 2000, 4201-4208
IF: 2.502
10.1039/B004432F

270. Berski Sławomir, Lundell Jan, Latajka Zdzisław
A density functional study of the xenon dihydride-water complex.
Journal of Molecular Structure, 2000, 552, 223-232
IF: 0.849
10.1016/S0022-2860(00)00486-5

271. Panek Jarosław, Latajka Zdzisław
A theoretical study of NO₂ complexes with aluminium and gallium based on topological analysis of electron density and electron localization function.
Chemical Physics Letters, 2000, 332, 617-623
IF: 2.364
10.1016/S0009-2614(00)01295-1

272. Moc Jerzy, Fedorov D. G., Gordon M. S.
A theoretical study of the reaction of Ti⁺ with ethane.
Journal of Chemical Physics, 2000, 112, 10247-10258
IF: 3.301
10.1063/1.481666

273. Moc Jerzy, Musaev D. G., Morokuma K.
Adsorption of multiple H₂ molecules on Pd₃ and Pd₄ clusters. A density functional study.
Journal of Physical Chemistry A, 2000, 104, 11606-11614
IF: 2.754
10.1021/jp0022104

274. Mierzwicki Krzysztof, Latajka Zdzisław
Basis set superposition error in calculations of nonadditive effects in Li(NH₃)_n and Li(NH₃)_n⁺ (n=1–4) clusters
Chemical Physics Letters, 2000, 325, 465-472
IF: 2.364
10.1016/S0009-2614(00)00721-1

275. Abkowicz-Bieńko Agnieszka J., Bieńko Dariusz C., Latajka Zdzisław
Density functional studies on the two conformers of 2-fluoro-4,6-dinitrophenol: vibrational assignment based on potential energy distribution.
Journal of Molecular Structure, 2000, 552, 165-175
IF: 0.849

276. Abkowicz-Bieńko Agnieszka J., Latajka Zdzisław
Density functional study on phenol derivative-ammonia complexes in the gas phase.
Journal of Physical Chemistry A, 2000, 104, 1004-1008
IF: 2.754

277. Kozłowski Mirosław, Kołodziej Hubert A., Wieczorek Robert, Latajka Zdzisław, Jurlewicz A.
Dielectric relaxation and molecular conformational energy of some arylazo benzothiazine derivatives.
Chemical Physics, 2000, 252, 289-299
IF: 1.908
10.1016/S0301-0104(99)00364-X

278. Lundell Jan, Berski Sławomir, Latajka Zdzisław
Dihydrogen-bonded complexes of xenon dihydride with water: Ab initio calculations and topological analysis of electron localisation function (ELF).
Physical Chemistry Chemical Physics, 2000, 2, 5521-5527
IF: 1.653
10.1039/B006781O

279. Młynarz Piotr, Gaggelli Nicola, Panek Jarosław, Stasiak M., Valensin Gianni, Kowalik-Jankowska Teresa, Leplawy Mirosław T., Latajka Zdzisław, Kozłowski Henryk
How the α-hydroxymethylserine residue stabilizes oligopeptide complexes with nickel(II) and copper(II) ions.
Journal of the Chemical Society, Dalton Transactions, 2000, 7, 1033-1038
IF: 2.502
10.1039/a909354k

280. Talik Tadeusz, Tokhadze K. G., Mielke Zofia
Infrared spectra and molecular dynamics simulations of trans-HONO isomer in an argon matrix.
Physical Chemistry Chemical Physics, 2000, 2, 3957-3966
IF: 1.653

281. Mielke Zofia, Latajka Zdzisław, Olbert-Majkut Adriana, Wieczorek Robert
Matrix infrared spectra and ab initio calculations of the nitrous acid complexes with nitrogen monoxide.
Journal of Physical Chemistry A, 2000, 104, 3764-3769
IF: 2.754
10.1021/jp993889i

282. Mierzwicki Krzysztof, 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.
Chemical Physics Letters, 2000, 331, 538-546
IF: 2.364
10.1016/S0009-2614(00)01184-2

283. Abkowicz-Bieńko Agnieszka J., Biczysko Małgorzata S., Latajka Zdzisław
Solvent effect on hydrogen bonded ammonia-hydrogen halide complexes: continuum medium versus cluster models.
Computers and Chemistry, 2000, 24, 303-309
IF: 0.926

284. Fuster F., Silvi Bernard, Berski Sławomir, Latajka Zdzisław
Topological aspects of protonation and hydrogen bonding: the dihydrogen bond case.
Journal of Molecular Structure, 2000, 555, 75-84
IF: 0.849
10.1016/S0022-2860(00)00589-5

285. Latajka Zdzisław, Mielke Zofia, Olbert-Majkut Adriana, Wieczorek Robert, Tokhadze K. G.
Ab initio calculations and matrix infrared spectra ot the nitrous acid complexes with HF and HCl.
Physical Chemistry Chemical Physics, 1999, 1, 2441-2448
IF: 1.848
10.1039/A900704K

286. Moc Jerzy
An ab initio QCISD study of the periodic trends in structures and reactivities of the XH₅^- anions (X=Si, Ge, Sn, Pb).
Journal of Molecular Structure-Theochem, 1999, 461/462, 249-259
IF: 1.14

287. Berski Sławomir, Silvi Bernard, Latajka Zdzisław, Leszczyński Jerzy
Bonding in hypohalous acids HOX (X = F, Cl, Br, and I) from the topological analysis of the electron localization function (ELF).
Journal of Chemical Physics, 1999, 111, 2542-2555
IF: 3.289
10.1063/1.479532

288. Stepanian S. G., Reva I. D., Radchenko E. D., Latajka Zdzisław, Wierzejewska Maria, Ratajczak Henryk
Combined matrix isolation IR spectroscopic and ab initio quantum chemical study of the molecular structure of aminomethylphosphinic acid.
Journal of Molecular Structure, 1999, 484, 19-30
IF: 0.868

289. Silvi Bernard, Wieczorek Robert, Latajka Zdzisław, Alikhani M. E., Dkhissi A., Bouteiller Y.
Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes.
Journal of Chemical Physics, 1999, 111, 6671-6678
IF: 3.289
10.1063/1.480038

290. Lundell Jan, Berski Sławomir, Latajka Zdzisław
Density functional study of the Xe₂H₃⁺ cation.
Chemical Physics, 1999, 247, 215-224
IF: 1.766
10.1016/S0301-0104(99)00207-4

291. Mielke Zofia, Talik Tadeusz, Tokhadze K. G.
Infrared studies of the nitrous acid complexes with Xe and N₂ in argon, krypton and xenon matrices.
Journal of Molecular Structure, 1999, 484, 207-214
IF: 0.868

292. Mróz Iwona, Pękalski A.
Model of populations colonizing a new habitat.
European Physical Journal B, 1999, B 10, 181-186
IF: 1.705

293. Moc Jerzy
On the kinetic stability of the SH₃X species with X = F, Cl.
International Journal of Quantum Chemistry, 1999, 73, 37-43
IF: 1.318

294. Wieczorek Robert, Latajka Zdzisław, Lundell Jan
Quantum chemical study of the bimolecular complex of HONO.
Journal of Physical Chemistry A, 1999, 103, 6234-6239
IF: 2.695
10.1021/jp990610p

295. Biczysko Małgorzata S., Latajka Zdzisław
The influence of water molecules on the proton position in H₃N-HX (X = F, Cl, Br) complexes.
Chemical Physics Letters, 1999, 313, 366-373
IF: 2.269

296. Abkowicz-Bieńko Agnieszka J., Latajka Zdzisław, Bieńko Dariusz C., Michalska D.
Theoretical infrared spectrum and revised assignment for para-nitrophenol. Density functional theory studies.
Chemical Physics, 1999, 250, 123-129
IF: 1.766

297. Panek Jarosław, Latajka Zdzisław
Theoretical study of aluminum and gallium atom complexes with CO₂, CS₂ and COS.
Journal of Physical Chemistry A, 1999, 103, 6845-6850
IF: 2.695
10.1021/jp9912657

298. Moc Jerzy
Theoretical study of the CH₂Br, CHBr₂ and CBr₃ radicals .
Chemical Physics, 1999, 247, 365-373
IF: 1.766

299. Bouteiller Y., Desfranois C., Schermann J. P., Latajka Zdzisław, Silvi Bernard
Calculation of electronic affinity and vertical detachment energy of the water dimer complex using the density functional theory.
Journal of Chemical Physics, 1998, 108, 7967-7972
IF: 3.147

300. Wierzejewska Maria, Mielke Zofia, Wieczorek Robert, Latajka Zdzisław
Infrared matrix isolation and theoretical studies of SO₂-HNO₃ and SO₂-HONO systems.
Chemical Physics, 1998, 228, 17-29
IF: 1.707
10.1016/S0301-0104(97)00336-4

301. Ausloos M., Mróz Iwona, Pękalski A., Vandewalle N.
Lattice gas model of gradual evolution.
Physica A. Statistical Mechanics and Its Applications, 1998, 248, 155-164
IF: 1.178

302. Ciunik Zbigniew, Berski Sławomir, Latajka Zdzisław, Leszczyński Jerzy
New aspects of weak C-Hp bonds: intermolecular interactions between alicyclic and aromatic rings in crystals of small compounds, peptides and proteins.
Journal of Molecular Structure, 1998, 442, 125-134
IF: 0.807
10.1016/S0022-2860(97)00288-3

303. Berski Sławomir, Latajka Zdzisław
On the difference between hydrogen fluoride and hydrogen chloride crystals.
Journal of Molecular Structure, 1998, 450, 259-263
IF: 0.807
10.1016/S0022-2860(98)00436-0

304. Berski Sławomir, Lundell Jan, Latajka Zdzisław, Leszczyński Jerzy
Oxygen-bound fluorine (O-F): Ab Initio investigations of the hypofluorous acid dimer.
Journal of Physical Chemistry A, 1998, 102, 10768-10776
IF: 1.95
10.1021/jp982189v

305. Berski Sławomir, Latajka Zdzisław
Periodic Hartree-Fock studies on (HCl)∞ chain.
Polish Journal of Chemistry, 1998, 72, 1540-1550
IF: 0.508

306. Moc Jerzy, Morokuma K.
Ab initio MO study on the periodic trends in structures and energies of hypervalent compounds: five-, six-, and seven-coordinated XF₅, XH₆-, XF₆-, XH₇²- and XF₇²-species containing a group 15 central atom (where X is P, As, Sb, Bi).
Journal of Molecular Structure, 1997, 436-437, 401-418
IF: 0.884

307. Lundell Jan, Latajka Zdzisław
Density functional study of hydrogen-bonded systems: the water-carbon monoxide complex.
Journal of Physical Chemistry A, 1997, 101, 5004-5009
IF: 3.392

308. Mróz Iwona, Latajka Zdzisław
Direction of protein biosynthesis as a reflection of the prebiotic environment.
Journal of Theoretical Biology, 1997, 189, 151-158
IF: 1.409

309. Mosyagin N. S., Titov A. V., Latajka Zdzisław
Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn.
International Journal of Quantum Chemistry, 1997, 63, 1107-1122
IF: 1.341

310. Berski Sławomir, Latajka Zdzisław
On the role of the basis set and electron correlation in the description of stacking interactions.
Computers and Chemistry, 1997, 21, 347-354
IF: 1.064
10.1016/S0097-8485(96)00035-6

311. Berski Sławomir, Latajka Zdzisław
Periodic Hartree-Fock study of (HF)∞ chain.
Journal of Molecular Structure-Theochem, 1997, 389, 147-154
IF: 0.884
10.1016/S0166-1280(96)04726-4

312. Boldeskul I. E., Tsymbal I. F., Ryltsev E. V., Latajka Zdzisław, Barnes Austin J.
Reversion of the usual ν(C-H/D) spectral shift of haloforms in some hydrogen-bonded complexes.
Journal of Molecular Structure, 1997, 436-437, 167-171
IF: 0.884

313. Latajka Zdzisław, Scheiner Steve
Structure, energetics and vibrational spectra of dimers, trimers and tetramers of HX (X = Cl, Br, I).
Chemical Physics, 1997, 216, 37-52
IF: 1.99

314. Moc Jerzy, Gordon M. S.
Theoretical study of the interaction of Fe⁺ with silene.
Organometallics, 1997, 16, 27-33
IF: 3.227

315. Mróz Iwona, Pękalski A., Sznajd-Weron K.
Conditions for adaptation of an evolving population.
Physical Review Letters, 1996, 76, 3025-3028
IF: 6.477

316. Latajka Zdzisław, Berski Sławomir
Density functional study of the H₃N-Cl₂ system - the importance of Hartree-Fock exchange in density functional methods.
Journal of Molecular Structure-Theochem, 1996, 371, 11-16
IF: 0.921
10.1016/S0166-1280(96)04533-2

317. Michalska D., Bieńko Dariusz C., Abkowicz-Bieńko Agnieszka J., Latajka Zdzisław
Density functional, Hartree-Fock and MP2 studies on the vibrational spectrum of phenol.
Journal of Physical Chemistry, 1996, 100, 17786-17790
IF: 3.366

318. Latajka Zdzisław, Scheiner Steve, Bouteiller Y., Ratajczak Henryk
Influence of electron correlation effects on calculated properties and vibrational spectra of FF··· NH₃ and FCl··· NH₃ charge transfer complexes.
Journal of Molecular Structure, 1996, 376, 343-351
IF: 0.867

319. Moc Jerzy, Nguyen K. A., Gordon M. S.
Isomers of the Si₂CH₄⁺ potential energy surface.
Organometallics, 1996, 15, 5391-5398
IF: 3.134

320. Mielke Zofia, Latajka Zdzisław, Kołodziej Joanna, Tokhadze K. G.
Matrix infrared spectra and ab initio calculations of the nitrous acid complexes with N₂ and CO.
Journal of Physical Chemistry, 1996, 100, 11610-11615
IF: 3.366

321. Mielke Zofia, Tokhadze K. G., Latajka Zdzisław, Ratajczak E.
Spectroscopic and theoretical studies of the complexs between nitrous acid and ammonia.
Journal of Physical Chemistry, 1996, 100, 539-545
IF: 3.366

322. Tokhadze K. G., Uspensky A. I., Mielke Zofia, Latajka Zdzisław, Ratajczak Henryk
Spectroscopic and theoretical studies of the OCO··· HF complex in pressurized gases.
Journal of the Chemical Society, Faraday Transactions, 1996, 92, 3473-3479
IF: 1.663

323. Moc Jerzy, Morokuma K.
Ab initio molecular orbital study on the periodic trends in structures and energies of hypervalent compounds: Five - coordinated XH₅ species containing a group 15 central atom (X = P, As, Sb and Bi).
Journal of the American Chemical Society, 1995, 117, 11790-11797
IF: 5.263

324. Latajka Zdzisław, Bouteiller Y., Scheiner Steve
Critical assessment of density functional methods for study of proton transfer processes (FHF)^-.
Chemical Physics Letters, 1995, 234, 159-64
IF: 2.509

325. Ostrovskii D. I., Valakh M. Ya., Karaseva T. A., Latajka Zdzisław, Ratajczak Henryk, Yaremko Anatoly M.
High-frequency vibrational spectra of hydrated antimony pentoxide.
Optics and Spectroscopy, 1995, 78, 378-386
IF: 0.377

326. Latajka Zdzisław, Ratajczak Henryk
Molecular structure of betaine ab initio study.
Bulletin of the Polish Academy of Sciences. Chemistry, 1995, 43, 103-107
IF: 0.198

327. Ventura O. N., Latajka Zdzisław, Ratajczak Henryk, Orville-Thomas W. J.
On the structure of the ³B₁ excited state of water.
Journal of Molecular Structure, 1995, 334, 127-136
IF: 0.948

328. Abkowicz-Bieńko Agnieszka J., Latajka Zdzisław, Scheiner Steve, Chalasinski G.
Site-site function and successive reaction counterpoise calculation of basis setsuperposition error for proton transfer.
Journal of Molecular Structure, 1995, 342, 153-159
IF: 0.948

329. Latajka Zdzisław, Ratajczak Henryk, Wasif S., Salama S. B.
Structure and energetics of SO₂-X^- (X = F, Cl, Br and I) complexes.
Journal of Molecular Structure-Theochem, 1995, 333, 291-296
IF: 0.986

330. Dolenko G. N., Latajka Zdzisław, Ratajczak Henryk
X-ray spectral determination of the effective charges on phosphorus, sulfur, and chlorine atoms in chemical comopunds with a nonempirical charge scale.
Heteroatom Chemistry, 1995, 6, 553-557
IF: 0.608

331. Moc Jerzy, Morokuma K.
Ab initio MO study on the periodic trends in structures and energies of hypervalent compounds: four-coordinated XH₄- and XF₄- anions containing a group 15 central atom (X= P, As, Sb, Bi).
Inorganic Chemistry, 1994, 33, 551-560
IF: 2.522

332. Latajka Zdzisław, Bouteiller Y.
Application of density functional methods for the study of hydrogen-bonded systems: the hydrogen fluoride dimer.
Journal of Chemical Physics, 1994, 101, 9793-9799
IF: 3.635

333. Pagsberg P., Ratajczak E., Sillesen A., Latajka Zdzisław
Kinetics and thermochemistry of the reversible gas phase reaction HONO + NH₃H₃N - HONO studied by infrared diode laser spectroscopy.
Chemical Physics Letters, 1994, 227, 6-12
IF: 2.614

334. Lundell Jan, Räsänen Markku, Latajka Zdzisław
Matrix isolation FTIR and ab initio study of complexes between formic acid and nitrogen.
Chemical Physics, 1994, 189, 245-260
IF: 1.867

335. Bouteiller Y., Latajka Zdzisław
New theoretical interpretation of acetone - FX (X =H, D) infrared spectrum in the gas phase.
Journal of Molecular Structure, 1994, 322, 175-180
IF: 0.837

336. Latajka Zdzisław, Ratajczak Henryk
On the role of bond functions in accurate description of hydrogen-bonded systems hydrogen fluoride dimer.
Bulletin of the Polish Academy of Sciences. Chemistry, 1994, 42, 571-576
IF: 0.116

337. Ventura O. N., Irving K., Latajka Zdzisław
The dimerization shift of the OH-stretching fundamentals of the water dimer.
Chemical Physics Letters, 1994, 217, 436-442
IF: 2.614

338. Lundell Jan, Räsänen Markku, Latajka Zdzisław
Theoretical study of the H₂O-2CO hydrogen-bonded ternary complexes.
Chemical Physics Letters, 1994, 222, 33-39
IF: 2.614

339. Lundell Jan, Räsänen Markku, Latajka Zdzisław
Complexes between formic acid and carbon monoxide : an ab initio investigation.
Journal of Physical Chemistry, 1993, 97, 1152-1157
IF: 3.395

340. Mijoule C., Latajka Zdzisław, Borgis D.
Density functional theory applied to proton-transfer systems : a numerical test.
Chemical Physics Letters, 1993, 208, 364-368
IF: 3.018

341. Silvi Bernard, Latajka Zdzisław, Ratajczak Henryk
Pseudopotential periodic hartree-fock investigation of potassium dihydrogen phosphate.
Ferroelectrics, 1993, 150, 303-311

342. Moc Jerzy, Dorigo A. E., Morokuma K.
Transition structures for H₂ elimination from XH₄ hypervalent species (X=S, Se and Te) : ab initio MO study.
Chemical Physics Letters, 1993, 204, 65-72
IF: 3.018

343. Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk
Ab initio calculation of the inversion barrier in the germyl radical.
Zeitschrift fur Physik D: Atoms, Molecules and Clusters, 1992, 22, 629-633
IF: 1.416

344. Bouteiller Y., Sadi S., Latajka Zdzisław, Ratajczak Henryk
Ab initio study proton transfer between methylnitroamine and trimethylamine.
Chemical Physics Letters, 1992, 199, 55-61
IF: 2.686

345. Latajka Zdzisław, Schenker S., Chalasinski G.
Basis set superposition error in proton transfer potentials.
Chemical Physics Letters, 1992, 196, 384-389
IF: 2.686

346. Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk
Comparative study of the structures and energies of the SiX₃, GeX₃ and SnX₃ series of radicals (X=H,F,Cl).
Chemical Physics, 1992, 159, 197-210
IF: 1.963

347. Latajka Zdzisław, Scheiner Steve
Proton transfer in the ground and first excited triplet states of malonaidehyde.
Journal of Physical Chemistry, 1992, 96, 9764-9767
IF: 3.452

348. Latajka Zdzisław
Structure, energetics, and vibrational spectrum of H₂O-X^- (X = F, Cl) complexes.
Journal of Molecular Structure-Theochem, 1992, 253, 225-241
IF: 0.951

349. Latajka Zdzisław, Scheiner Steve, Ratajczak Henryk
The proton position in amine - HX (X= Br, I) complexes.
Chemical Physics, 1992, 166, 85-96
IF: 1.963

350. Bouteiller Y., Latajka Zdzisław
Theoretical interpreation of acetone-HF infrared spectrum in the gas phase.
Journal of Chemical Physics, 1992, 97, 145-149
IF: 3.433

351. Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk
Ab initio study of the SiH₅ species.
Journal of Molecular Structure-Theochem, 1991, 228, 131-137
IF: 0.913

352. Bouteiller Y., Latajka Zdzisław, Ratajczak Henryk, Scheiner Steve
Theoretical vibrational study of FX…NH₃ ( X = H, D, Li) complexes.
Journal of Chemical Physics, 1991, 94, 2956-2960
IF: 3.568

353. Moc Jerzy, Rudziński Jerzy M., Latajka Zdzisław, Ratajczak Henryk
Ab initio calculation of the inversion barrier in the trichloromethyl radical.
Chemical Physics Letters, 1990, 168, 79-83
IF: 2.404

354. Moc Jerzy, Rudziński Jerzy M., Ratajczak Henryk
Ab initio study of the GeH₅ species.
Chemical Physics Letters, 1990, 173, 557-561
IF: 2.404

355. Alagona G., Ghio C., Latajka Zdzisław, Tomasi J.
Basis set superposition errors and counterpoise corrections for some basis sets evaluated for a few X^-···M dimers.
Journal of Physical Chemistry, 1990, 94, 2267-2273
IF: 3.144

356. Latajka Zdzisław
Basis sets for molecular interactions. Part 3. Properties of isolated subunits.
Journal of Molecular Structure-Theochem, 1990, 205, 13-24
IF: 0.942

357. Latajka Zdzisław, Scheiner Steve
Correlation between interaction energy and shift of the carbonyl stretching frequency.
Chemical Physics Letters, 1990, 174, 179-184
IF: 2.404

358. Latajka Zdzisław, Scheiner Steve
Structure, energetics and vibrational spectrum of H₃N··HOH.
Journal of Physical Chemistry, 1990, 94, 217-221
IF: 3.144

359. Latajka Zdzisław, Ratajczak Henryk, Murto J., Orville-Thomas W. J.
Ab initio study of interactions between methanol and nitrogen or carbon monoxide.
Journal of Molecular Structure, 1989, 194, 45-60
IF: 0.858

360. Latajka Zdzisław, Scheiner Steve
Dissection of basis set superposition error at SCF and correlated levels : HF dimer.
Journal of Molecular Structure-Theochem, 1989, 199, 9-22
IF: 0.858

361. Latajka Zdzisław, Ratajczak Henryk, Person W. B.
On the reliability of SCF ab initio calculations of vibrational frequencies and intensities of hydrogen-bonded systems.
Journal of Molecular Structure, 1989, 194, 89-105
IF: 0.858

362. Moc Jerzy, Latajka Zdzisław, Rudziński Jerzy M., Ratajczak Henryk, Szczęśniak Maria M.
Structures and energies of the lithiated silanes.
Journal of the Chemical Society-Perkin Transactions 2: Physical Organic Chemistry, 1989, 131-135
IF: 1.106
10.1039/P29890000131

363. Latajka Zdzisław, Scheiner Steve
The potential energy surface and equilibrium geometry of Ar··PH₃.
Journal of Molecular Structure, 1989, 198, 205-213
IF: 0.858