Uniwersytet Wrocławski - Wydział Chemii

Informacje osobiste
Stopień/tytuł
dr hab.
Imię i nazwisko
Jerzy Moc
Stanowisko

adiunkt

Telefon
+48 71 375 7267
Pokój
7b (budynek A)
Kariera naukowa
Mgr 1979, Dr 1987, Dr hab. 2001
Lista publikacji
Wersja do druku

Sumaryczny impact factor: 118.164

Liczba publikacji: 52

1. 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: 3.229
10.1002/jcc.24680

2. 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: 2.847
10.1021/acs.jpca.6b10951

3. 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

4. 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

5. Moc Jerzy
Theoretical investigation of the reaction paths of the aluminium 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

6. 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

7. 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

8. 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

9. 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

10. 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

11. 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

12. 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

13. Moc Jerzy
Does Al4H14 cluster anion exist ? High-level ab initio study.
Journal of Molecular Modeling, 2012, 18, 3427-3438.
IF: 1.984

14. 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

15. 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

16. 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

17. 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

18. 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

19. 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

20. 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

21. 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

22. 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

23. 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

24. 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

25. 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

26. Moc Jerzy
Can gallium dimer react effectively with three H2 molecules to from digallane?.
Chemical Physics, 2005, 313, 93-100.
IF: 1.934

27. Moc Jerzy, Bober Karolina, Panek Jarosław
On the existence of MHn 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

28. 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

29. 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

30. 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

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

32. Moc Jerzy, Wierzejewska Maria
Isomerization pathways of singlet Ga2H2: quantum-mechanical predictions.
Chemical Physics Letters, 2003, 380, 304-312.
IF: 2.438

33. 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

34. 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

35. 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

36. 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

37. 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

38. 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

39. 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

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

41. 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

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

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

44. 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

45. 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

46. 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

47. Moc Jerzy, Rudziński J. 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

48. Moc Jerzy, Rudziński J. 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

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

50. Moc Jerzy, Rudziński J. 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

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

52. Moc Jerzy, Latajka Zdzisław, Rudziński J. M., Ratajczak Henryk, Szczęśniak M. M.
Structures and energies of the lithiated silanes.
Journal of the Chemical Society-Perkin Transactions II: Physical Organic Chemistry, 1989, 131-135.
IF: 1.106