Sumaryczny impact factor: 125.058

Liczba publikacji: 54

1. Moc Jerzy
C–H bond activation by the excited zinc atom: gas-phase formation of methylzinc hydride (HZnCH₃) based on multireference second-order perturbation theory and coupled cluster calculations.
ACS Omega, 2021, 6, 24280-24288
IF: 4.132
10.1021/acsomega.1c04531

2. Szczepaniak Marek, Moc Jerzy
Elusive cyanoform: computational probing its stability and reactivity with accurate ab initio methods.
Journal of Physical Chemistry A, 2020, 124, 2634-2648
IF: 2.781
10.1021/acs.jpca.0c00540

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. 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

10. 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

11. 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

12. 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

13. 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

14. 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

15. 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

16. 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

17. 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

18. 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

19. 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

20. 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

21. 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

22. 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

23. 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

24. 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

25. 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

26. 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

27. 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

28. 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

29. 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

30. 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

31. 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

32. 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

33. 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

34. 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

35. 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

36. 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

37. 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

38. 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

39. 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

40. 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

41. 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

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

43. 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

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

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

46. 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

47. 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

48. 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

49. 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

50. 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

51. 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

52. 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

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

54. 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