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Faculty of Chemistry
Jagiellonian University
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68. Tae-Jin Kim, Sung-Kwan Kim, Beom-Jun Kim, Ho-Jin Son, Jong Sok Hahn,
Minserk Cheong, Mariusz Mitoraj, Monika Srebro, £ukasz Piêkoœ, Artur
Michalak, and Sang Ook Kang, “Sterically Less Hindered Half-Titanocene(IV)
Phenoxides: Ancillary Ligand Effect on Mono-, Bis-, and
Tris-(2-Alkyl/Aryl-Phenoxy) Titanium(IV) Chlorides” Chemistry – A
European Journal (2010), accepted for publication.
67. Monika Srebro, £ukasz Piêkoœ, Tae-Jin Kim, Minserk Cheong, Myung-Ahn Ok, Sang Ook Kang, and Artur
Michalak “On preference of insertion mechanism in the ethylene
polymerization catalyzed by half-titanocene complexes with aryloxy
ligands: static and dynamic
theoretical studies”, Macromolecular Research, submitted.
66. E. Broc³awik, M.
Mitoraj, A. Michalak “From Electron
Density Flow Towards Activation:Metal Sites in Zeolites From the Combined
Extended Transition State (ETS) Method and the Natural Orbitals for
Chemical Valence
(NOCV) Perspective” (2010)
65. R. Kurczab, M.P.
Mitoraj, M. Boczar, A. Michalak “Theoretical
description of hydrogen bonding in oxalic acid dimer and trimer based on the
combined extended-transition-state energy decomposition analysis and natural
orbitals for chemical valence (ETS-NOCV)", Journal of Molecular
Modeling (2010), accepted for
publication.
64. R. Kurczab, M.P.
Mitoraj, A. Michalak, T. Ziegler “Theoretical Analysis of the Resonance
Assisted Hydrogen Bond Based on the Combined Extended Transition State Method
and Natural Orbitals for Chemical Valence Scheme” J. Phys. Chem. A.
(2010), ASAP, DOI: 10.1021/jp911405e.
63. M. P. Mitoraj, A. Michalak, “s-Donor and p-Acceptor
Properties of Phosphorus Ligands An Insight from the Natural Orbitals for
Chemical Valence”, Inorg. Chem.,
49 (2010) 578-582.
62. Tae-Jin Kim, Sung-Kwan
Kim, Beom-Jun Kim, Jong Sok Hahn,
Myung-Ahn Ok, Jong Hee Song, Dae-Ho Shin,
Jaejung Ko, Minserk Cheong, Jin
Kim, Hoshik Won, Mariusz Mitoraj, Monika Srebro, Artur Michalak, Sang Ook Kang “Half-Metallocene
Titanium(IV) Phenyl Phenoxide for High Temperature Olefin Polymerization:
Ortho-Substituent Effect at Ancillary o-Phenoxy Ligand for Enhanced Catalytic
Performance”, Macromolecules, 42 (2009) 6932-6943.
61. M. P. Mitoraj, A.
Michalak, T. Ziegler „On the Nature
of the Agostic Bond between Metal
Centers and b-Hydrogen Atoms
in Alkyl Complexes. An Analysis Based on the Extended Transition
State Method and the Natural Orbitals for Chemical Valence Scheme
(ETS-NOCV)” Organometallics (2009), 28, 3727-3733.
60. M. P. Mitoraj, A. Michalak
„Bonding in cis-W(CO)4(piperidine)2 and its Dimer: Factors
Determining Unusually Low vCO Frequencies”, J. Mol. Model, 16 (2010) 337-
50. M. Mitoraj, H. Zhu, A.
Michalak, T. Ziegler “Relating the
Radical Stabilization Energy and Steric Bulk of a Hydrocarbyl Group to the
Strength of its Bonds with Metals and Hydrogen. A Theoretical Study”, Organometallics, 26 (2007),
1627-1634.
49. M. Mitoraj, H. Zhu, A.
Michalak, T. Ziegler “1,3 Geminal
Interactions as the Possible Trend Setting Factors for C-H and C-C Bond
Energies in Alkanes. Support from a Density Functional Theory Based Bond
Energy Decomposition Study”, J. Org. Chem., 71 (2006),
9208-9211.
48. A. Haras, G.D.W. Anderson,
A. Michalak, B. Rieger, T. Ziegler, “Computational Insight into Catalytic
Control of Poly(ethylene-methyl acrylate) Topology”, Organometallics,
25 (2006), 4491-4497.
47. A. Michalak, T. Ziegler „Modeling
Ethylene and Propylene Homopolymerization by Late-Transition-Metal Catalysts:
A Combined QuantumMechanical and Stochastic Approach“ , Kinetics and
Catalysis, 47 (2006), 310-325.
46. M. Mitoraj, A. Michalak „Natural
Orbitals for Chemical Valence as Descriptors
of Chemical Bonding in Transition Metal Complexes”, J. Mol. Model.,
13 (2007), 347-355.
45. A. Michalak, T. Ziegler “Modeling Chemical Reactions with First-Principle
Molecular Dynamics” In: “ Modeling & Design of Specifically
Interacting Molecular Materials”, W. A Sokalski (Ed.), Springer Verlag, 2007,
225-274.
44. A. Haras, A. Michalak, B.
Rieger, T. Ziegler „Comparative study on catalytic systems for the
alternating and non-alternating CO/ethene copolymerization”, Organometallics,
25 (2006), 946-953.
43. M. J. Szabo, N.M. Galea, A.
Michalak, Sheng-Yong Yang, L.F. Groux, W. E. Piers, T. Ziegler „Copolymerization
of Ethylene with Polar Monomers: Chain Propagation and Side Reactions. A DFT
Theoretical Study Using Zwitterionic Ni(II) and Pd(II) Catalysts.”, J.
Am. Chem. Soc., 127 (2005), 14692-14703.
42. A. Haras, A. Michalak, B.
Rieger, T. Ziegler „Theoretical analysis of factors controlling
the non-alternating CO/C2H4
copolymerization“, J. Am. Chem. Soc., 127 (2005), 8765-8774.
41. M. J. Szabo, N.M. Galea, A.
Michalak, Sheng-Yong Yang, L.F. Groux, W. E. Piers, T. Ziegler „Copolymerization
of Ethylene with Polar Monomers by Anionic Substitution. A Theoretical Study
Based on Acrylonitrile and the Brookhart Diimine Catalyst”, Organometallics,
24 (2005), 2147-2156.
40. M. Mitoraj, A. Michalak “DFT
Studies on Isomerization Reactions in the Copolymerization of Ethylene and
Methyl Acrylate Catalyzed by Ni- and Pd-Diimine Complexes”, J. Mol.
Model., 11 (2005), 341-350.
39. Sheng-Yong Yang, M.J.
Szabo, A. Michalak, T. Weiss, W.E. Piers, R.F. Jordan, T. Ziegler “The
Exploration of Neutral Azoligand-Based Grubbs Type Palladium(II) Complex as Potential
Catalyst for the Copolymerization of Ethylene with Acrylonitrile: A
Theoretical Study Based on Density Functional Theory”, Organometallics,
24 (2005), 1242-1251.
38. T. Ziegler, A. Michalak
“Late Transition Metals as Homo- and Co-Polymerization Catalysts”, In:
Theoretical Aspects of Transition Metal Catalysis, Topics in
Organometallic Chemistry, Vol. 12, G. Frenking (Ed.), Springer-Verlag, 2005,
pp. 145-186.
37. M.J. Szabo, R.F. Jordan, A.
Michalak, W.E. Piers, T. Weiss, Sheng-Yong Yang, T. Ziegler “Polar
Copolymerization by a Palladium-Diimine-Based Catalyst. Influence of the
Catalyst Charge and Polar Substituent on Catalyst Poisoning and
Polymerization Activity. A Density Functional Theory Study.”, Organometallics,
23 (2004), 5565-5572.
36. P. Kornelak, A.
Michalak, M. Najbar “A comparison of the electronic structure and NO
adsorption on a V2O5 and MoO3-V2O5
solid solution – DFT cluster studies”, Catalysis Today, 101 (2005),
175-183.
35. A. Michalak, “Two-reactant
Fukui function
and molecular electrostatic potential analysis of the methyl acrylate binding
mode in the complexes with the Ni- and Pd-diimine catalysts”, Chem.
Phys. Lett. 386 (2004), 346-350.
34. A. Michalak, T. Ziegler, “Theoretical Studies on the
Polymerization and Copolymerization Processes Catalyzed by the
Late-Transition Metal Complexes”, In: Beyond Metallocenes.
Next-Generation Polymerization Catalysts; ACS Symp. Series 857,; Hladky
G.G.; Patil, A.O. (Eds.), American Chemical Society, 2003; pp.
154-172.
33. P. Margl, A. Michalak,
T. Ziegler, “Theoretical Studies on Copolymerization of Polar Monomers” In: Catalytic Synthesis of Alkene -
Carbon Monoxide Copolymers and Cooligomers; Sen, A. (Ed.) Kluwer Academic
Publishers, 2002; pp. 265-307.
32. A. Michalak, T. Ziegler, „A comparison of Ni- and Pd-diimine complexes as catalysts for
ethylene / methyl acrylate copolymerization. A static and dynamic
density functional theory study”,
Organometallics, 22 (2003), 2660-2669.
31. A. Michalak, T. Ziegler,
"Polymerization of ethylene
catalyzed by a Nickel(+2) anilinotropone-based catalyst: DFT and stochastic
studies on the elementary reactions and the mechanism of polyethylene
branching ", Organometallics, 22 (2003), 2069-2079.
30. A. Michalak, T. Ziegler, „Exploring
the scope of possible microstructures accessible from polymerization of
ethylene by late transition metal single-site catalysts. A theoretical
study.”. Macromolecules, 36 (2003), 928-933.
29. Z. Xu, K. Vanka, T.
Firman, A. Michalak, E. Zurek, C. Zhu, T. Ziegler, „Theoretical Study of
the Interaction between Cations and Anions in Group IV Transition-Metal
Catalysts for Single-Site Homogeneous Olefin Polymerization”, Organometallics,
21 (2002), 2444-2453.
28. A. Michalak, T. Ziegler, “The
Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals” In:
Computational Modeling of Homogeneous Catalysis, Maseras, F; Lledos,
A. (Eds), Kluwer Academic Publishers, 2002.
27. A. Michalak, T. Ziegler, „Stochastic
simulations of polymer growth and isomerization in the polymerization of
propylene catalyzed by Pd-based diimine catalysts”, J. Am. Chem. Soc., 124 (2002),
7519-7528.
26. R.F. Nalewajski, E.
Œwitka,. A. Michalak, “Information
Distance Analysis of Molecular Electron Densities”, Int. J. Quantum.
Chem., 87 (2002), 198.
25. A. Michalak, T. Ziegler, „DFT Studies on the Copolymerization of a-Olefins with Polar Monomers:
Ethylene-Methyl Acrylate Copolymerization Catalyzed by a Pd-based Diimine
Catalyst”, J. Am.
Chem. Soc., 123 (2001), 12266-12278.
24. A. Michalak, T. Ziegler, „First-Principle Molecular Dynamics along
the Intrinsic Reaction Paths”, J. Phys. Chem. A, 105 (2001),
4333-4343.
23. A. Michalak, T. Ziegler, „DFT
Studies on the Copolymerization of a-Olefins with Polar Monomers:
Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and
Grubbs Ligands”, Organometallics, 20 (2001),
1521-1532.
22. A. Michalak, T. Ziegler,
"DFT studies on substituent
effects in Pd-catalyzed olefin polymerization", Organometallics,
19 (2000), 1850-1858.
21. A. Michalak, T. Ziegler, "Pd-catalyzed Polymerization of
Propene - DFT Model Studies", Organometallics, 18 (1999),
3998-4004.
20. A.K. Chandra, A. Michalak,
M.T. Nguien, R.F. Nalewajski, "On Regional
Matching of Atomic Softnesses in Chemical Reactions: Two-Reactant Charge
Sensitivity Study", J. Phys. Chem. A, 102 (1998),
10182-10188.
19. A. Michalak, F. DeProft, P.
Geerlings, R.F. Nalewajski, "Fukui Functions from the
Relaxed Kohn-Sham Orbitals", J. Phys. Chem. A, 103 (1999),
762-771.
18. K. Hermann, M. Witko, A.
Michalak, "Density Functional
Studies of the Electronic Structure and Adsorption at Molybdenum Oxide
Surfaces", Catalysis Today, 50 (1999) 567-577.
17. R.F. Nalewajski, A.
Michalak, "Charge Sensitivity /
Bond-Order Analysis of Reactivity Trends in Allyl-[MoO3] Chemisorption
Systems: A Comparison between (010)- and (100)-Surfaces", J.
Phys. Chem. A, 102 (1998), 636-640.
16. K. Hermann, M. Witko, A.
Michalak, "Structure, Binding, and
Reactivity at Molybdenum Oxide (MoO3) Surfaces", Proceedings of the
Symposium "Advances and Applications of Quantum Chemistry and Molecular
Simulations to Heterogenous Catalysis", San Francisco, April 13-17 1997; ACS
Preprints, Vol. 42 (1997), 106-109.
15. M. Witko, K. Hermann, R.
Tokarz, A. Michalak, "Cluster
Studies on Adsorption and Reaction at the V2O5 (010) Surface",
Proceedings of the Symposium "Advances and Applications of Quantum
Chemistry and Molecular Simulations to Heterogenous Catalysis", San Francisco, April
13-17 1997; ACS Preprints, Vol. 42 (1997), 94-97.
14. R.F. Nalewajski, J.
Mrozek, A. Michalak, "Exploring
Bonding Patterns of Molecular Systems Using Quantum Mechanical Bond
Multiplicities", Polish J. Chem, 72 (1998) 1779-1791.
13. A. Michalak, M. Witko, K.
Hermann, "Density Functional
Cluster Studies on the (010) Surface of Vanadium Pentoxide", Surf.
Sci., 375 (1997), 385-394.
12. R.F. Nalewajski, A.
Michalak, "Charge Sensitivity and
Bond-Order Analysis of Reactivity Trends in Allyl-[MoO3] Chemisorption
Systems: Two-Reactant Approach", J. Phys. Chem., 100 (1996),
20076-20088.
11. A. Michalak, M. Witko, K.
Hermann, "Ethylene Adsorption on
the Cu(111) Surface: DFT Cluster Studies", J. Mol. Catal. A,
119 (1997), 213-221.
10. K. Hermann, M. Witko, A.
Michalak, "Geometry of Acetylene
and Ethylene Adsorbates on Cu(111): Theoretical Cluster Studies", Zeitschrift
fur Physikalische Chemie, 197 (1996), 219-235.
9. A. Michalak, K. Hermann, M.
Witko, "Reactive Oxygen Sites at
MoO3 surfaces: ab initio Cluster Model Studies", Surf. Sci.,
366 (1996) 323-336.
8. K. Hermann, A. Michalak,
M. Witko, "Cluster Model Studies
on Oxygen Sites at the (010) Surfaces of V2O5 and MoO3", Catalysis
Today, 32 (1996), 321-327.
7. R.F. Nalewajski, J. Mrozek,
A. Michalak, "Two-Electron Valence Indices from the
Kohn-Sham Orbitals", Int. J. Quant. Chem., 61 (1997),
589 -601.
6. R.F. Nalewajski, J.
Korchowiec, A. Michalak, "Reactivity
Criteria in Charge Sensitivity Analysis", Topics in Current
Chemistry, Vol. 183: Density Functional Theory - Theory of Chemical
Reactivity, R.F. Nalewajski Ed. (Springer-Verlag, Heidelberg, 1996),
pp. 25-141.
5. J. Mrozek, A Michalak, "Chemical Reactivity Trends of
Ergotamine and Butenolide from Electrostatic Potentials and Charge
Sensitivities", Int. J. Quant. Chem., 56 (1995),
633-644.
4. R.F. Nalewajski, A.
Michalak, "Use of Charge
Sensitivity Analysis in Diagnosing Chemisorption Clusters: Minimum Energy
Coordinate and Fukui
Function Study of Model Toluene - [V2O5] Systems", Int. J. Quant.
Chem., 56 (1995), 603-613.
3. R.F. Nalewajski, J.
Korchowiec, A. Michalak, "Intermediate
Hardness Decoupling Schemes for Chemical Reactivity", Proc.
Indian Acad. Sci. (Chem. Sci.), 196 (1994), 353-378.
2. A. Michalak, J. Mrozek, V.H.
Smith, D.F. Weaver, "A Molecular
Orbital Study of Two Vasconstricting Mycotoxins: Butenolide and Ergotamine",
J. Mol. Struct. (Theochem), 305 (1994), 1-7.
1. P. Petelenz, R. Danielak,
B. Gorczyca, A. Michalak, "Lifetime
of the hypothetical charge transfer state in the phenothiazine crystal",
J. Chem. Phys. 98 (1993) 1-3.
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