A. Michalak

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Modeling Chemical Reactions with First-Principle Molecular Dynamics

T. Ziegler, A. Michalak, 2007 .

Two-electron valence indices from the Kohn-Sham orbitals

R. Nalewajski, J. Mrozek, A. Michalak, 1997 .

Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV)

M. Mitoraj, A. Michalak, 2012, Journal of Molecular Modeling.

A molecular orbital study of two vasoconstricting mycotoxins: butenolide and ergotamine

D. Weaver, J. Mrozek, A. Michalak, 1994 .

Ethylene adsorption on the Cu(111) surface: DFT cluster studies

M. Witko, A. Michalak, K. Hermann, 1997 .

Tetrazole substituted polymers for high temperature polymer electrolyte fuel cells

Mateusz Z. Brela, Hyoung-Juhn Kim, K. Jankova, 2015 .

Theoretical description of bonding in cis-W(CO)4(piperidine)2 and its dimer

M. Mitoraj, A. Michalak, 2010, Journal of molecular modeling.

Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts ― Natural orbitals for chemical valence and energy decomposition analysis

A. Michalak, M. Srebro, M. Mitoraj, 2009 .

Stochastic simulations of polymer growth and isomerization in the polymerization of propylene catalyzed by Pd-based diimine catalysts.

T. Ziegler, A. Michalak, 2002, Journal of the American Chemical Society.

Fukui Functions from the Relaxed Kohn-Sham Orbitals

P. Geerlings, F. Proft, A. Michalak, 1999 .

Anion conducting polymers based on ether linked polybenzimidazole (PBI-OO)

Mateusz Z. Brela, T. Lim, Hyoung-Juhn Kim, 2014 .

Application of 2-substituted benzyl groups in stereoselective glycosylation.

J. Młynarski, A. Michalak, Karol Dyduch, 2015, The Journal of organic chemistry.

DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes

M. Mitoraj, A. Michalak, 2005, Journal of molecular modeling.

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

A. Michalak, 2004 .

A comparison of the electronic structure and NO adsorption on the (001)-V2O5 surfaces and (001)-V2O5 surfaces with Mo defects—DFT cluster studies

M. Najbar, A. Michalak, Pawel Kornelak, 2005 .

Polybenzimidazole / tetrazole-modified poly(arylene ether) blend membranes for high temperature proton exchange membrane fuel cells

Hyoung-Juhn Kim, D. Henkensmeier, H. Park, 2020 .

Reinforced gel-state polybenzimidazole hydrogen separators for alkaline water electrolysis

D. Aili, Fatemeh Razmjooei, Hyun S. Park, 2022, Energy & Environmental Science.

Bond multiplicity in transition-metal complexes: applications of two-electron valence indices.

R. L. Dekock, T. Ziegler, A. Michalak, 2008, The journal of physical chemistry. A.

On the asymmetry in molybdenum–oxygen bonding in the MoO3 structure: ETS–NOCV analysis

M. Mitoraj, A. Michalak, 2012, Structural Chemistry.

DFT Studies on the Copolymerization of α-Olefins with Polar Monomers: Comonomer Binding by Nickel- and Palladium-Based Catalysts with Brookhart and Grubbs Ligands

T. Ziegler, A. Michalak, 2001 .

Computational Modeling of Polymerization Catalysts

A. Michalak, M. S. Hooper, 2010 .

Modeling ethylene and propylene homopolymerization by late-transition-metal catalysts: A combined quantum mechanical and stochastic approach

T. Ziegler, A. Michalak, 2006 .

Theoretical Studies on Copolymerization of Polar Monomers

T. Ziegler, P. Margl, A. Michalak, 2003 .

The Key Steps in Olefin Polymerization Catalyzed by Late Transition Metals

T. Ziegler, A. Michalak, 2002 .

Computational Insight into Catalytic Control of Poly(ethylene−methyl acrylate) Topology

B. Rieger, T. Ziegler, A. Michalak, 2006 .

Theoretical analysis of factors controlling the nonalternating CO/C(2)H(4) copolymerization.

B. Rieger, T. Ziegler, A. Michalak, 2005, Journal of the American Chemical Society.

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

T. Ziegler, Sheng-Yong Yang, W. Piers, 2004 .

Sterically less-hindered half-titanocene(IV) phenoxides: ancillary-ligand effect on mono-, bis-, and tris(2-alkyl-/arylphenoxy) titanium(IV) chloride complexes.

Minserk Cheong, S. Kang, B. Kim, 2010, Chemistry.

Comparative Study on Catalytic Systems for the Alternating and Nonalternating CO/Ethene Copolymerization

B. Rieger, T. Ziegler, A. Michalak, 2006 .

DFT studies on the copolymerization of alpha-olefins with polar monomers: ethylene-methyl acrylate copolymerization catalyzed by a Pd-based diimine catalyst.

T. Ziegler, A. Michalak, Andrzej Michalak, 2001, Journal of the American Chemical Society.

Exploring the Scope of Possible Microstructures Accessible from Polymerization of Ethylene by Late Transition Metal Single-Site Catalysts. A Theoretical Study

T. Ziegler, A. Michalak, 2003 .

Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes

Artur Michalak, M. Mitoraj, Mariusz Mitoraj, 2007, Journal of molecular modeling.

A Combined Charge and Energy Decomposition Scheme for Bond Analysis.

Artur Michalak, Tom Ziegler, T. Ziegler, 2009, Journal of chemical theory and computation.

Copolymerization of Ethylene with Polar Monomers by Anionic Substitution. Theoretical Study Based on Acrylonitrile and the Brookhart Diimine Catalyst

T. Ziegler, Sheng-Yong Yang, W. Piers, 2005 .

On Conformational Flexibility of Half-Titanocene Catalysts with Aryloxy Ligands for High-Temperature Olefin Polymerization Processes: Static and Dynamic Theoretical Studies†

Minserk Cheong, S. Kang, M. Srebro‐Hooper, 2010 .

Dehydrogenation of ammonia-borane by cationic Pd(II) and Ni(II) complexes in a nitromethane medium: hydrogen release and spent fuel characterization.

Sung A. Hong, Son-Jong Hwang, S. Kang, 2015, Dalton transactions.

Half-Metallocene Titanium(IV) Phenyl Phenoxide for High Temperature Olefin Polymerization: Ortho-Substituent Effect at Ancillary o-Phenoxy Ligand for Enhanced Catalytic Performance

Minserk Cheong, J. Ko, S. Kang, 2009 .

Copolymerization of ethylene with polar monomers: chain propagation and side reactions. A DFT theoretical study using zwitterionic Ni(II) and Pd(II) catalysts.

T. Ziegler, Sheng-Yong Yang, W. Piers, 2005, Journal of the American Chemical Society.

Theoretical Study on Epoxide Ring-opening in CO2/Epoxide Copolymerization Catalyzed by Bifunctional Salen-Type Cobalt(III) Complexes: Influence of Stereoelectronic Factors

B. Lee, M. Srebro‐Hooper, A. Michalak, 2021, Catalysts.

On preference of insertion mechanism in the ethylene polymerization catalyzed by half-titanocene complexes with aryloxy ligands: Static and dynamic theoretical studies

Minserk Cheong, S. Kang, A. Michalak, 2010 .

Theoretical study of the interactions between cations and anions in group IV transition-metal catalysts for single-site homogeneous olefin polymerization

E. Zurek, K. Vanka, T. Ziegler, 2002 .

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

T. Ziegler, Sheng-Yong Yang, W. Piers, 2005 .

Spin ground state and magnetic properties of cobalt(II): relativistic DFT calculations guided by EPR measurements of bis(2,4-acetylacetonate)cobalt(II)-based complexes.

M. Radoń, A. Michalak, P. Pietrzyk, 2011, The journal of physical chemistry. A.

On the nature of Ni···Ni interaction in a model dimeric Ni complex.

A. Pietrzykowski, K. Woźniak, A. Michalak, 2011, Physical chemistry chemical physics : PCCP.

Base‐Catalyzed Hydrolysis of a RuII–Chloro–dmso Complex and Its Reactivity towards L‐Methionine

R. Eldik, M. Brindell, G. Stochel, 2014 .

Sigma-donor and pi-acceptor properties of phosphorus ligands: an insight from the natural orbitals for chemical valence.

M. Mitoraj, A. Michalak, 2010, Inorganic chemistry.

Density functional studies of the electronic structure and adsorption at molybdenum oxide surfaces

M. Witko, A. Michalak, K. Hermann, 1999 .

Reactive oxygen sites at MoO3 surfaces: ab initio cluster model studies

M. Witko, A. Michalak, K. Hermann, 1996 .

Theoretical analysis of the resonance assisted hydrogen bond based on the combined extended transition state method and natural orbitals for chemical valence scheme.

Rafał Kurczab, T. Ziegler, M. Mitoraj, 2010, The journal of physical chemistry. A.

ETS-NOCV description of σ-hole bonding

Artur Michalak, Karol Dyduch, M. Mitoraj, 2012, Journal of Molecular Modeling.

Applications of the ETS-NOCV method in descriptions of chemical reactions

Michal K. Handzlik, M. Mitoraj, A. Michalak, 2011, Journal of molecular modeling.

Lifetime of the hypothetical charge transfer state in the phenothiazine crystal

P. Petelenz, A. Michalak, Bogusl, 1993 .

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)

Rafał Kurczab, M. Boczar, M. Mitoraj, 2010, Journal of molecular modeling.

Bond orbitals from chemical valence theory.

Artur Michalak, Tom Ziegler, T. Ziegler, 2008, The journal of physical chemistry. A.

Reactivity criteria in charge sensitivity analysis

J. Korchowiec, R. Nalewajski, A. Michalak, 1996 .

On the origin of the trans-influence in square planar d8-complexes: A theoretical study

T. Ziegler, M. Mitoraj, Hongjuan Zhu, 2009 .

Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules

Artur Michalak, M. Mitoraj, Mariusz Mitoraj, 2008, Journal of molecular modeling.

Exploring the conformational space of cobalt(III)–salen catalyst for CO2/epoxide copolymerization: Effect of quaternary ammonium salts on preference of alternative isomers

Artur Michalak, Bun Yeoul Lee, Karol Dyduch, 2018, J. Comput. Chem..

On the Nature of the Agostic Bond between Metal Centers and β-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV)

T. Ziegler, M. Mitoraj, A. Michalak, 2009 .

Nature of the water/aromatic parallel alignment interactions

Mariusz Pawel Mitoraj, Artur Michalak, Goran V. Janjic, 2015, J. Comput. Chem..

Unexpected hydroxide ion structure and properties at low hydration

Dario R. Dekel, B. Pivovar, H. Long, 2020 .

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.

T. Ziegler, M. Mitoraj, A. Michalak, 2006, The Journal of organic chemistry.

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer: Quantum mechanical study

Mateusz Z. Brela, J. Murray, A. Toro‐Labbé, 2017, Journal of computational chemistry.

ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water

Soledad Gutiérrez-Oliva, Alejandro Toro-Labbé, Mateusz Z. Brela, 2017, J. Comput. Chem..

Cluster model studies on oxygen sites at the (010) surfaces of V2O5 and MoO3

M. Witko, A. Michalak, K. Hermann, 1996 .

Density functional cluster studies on the (010) surface of vanadium pentoxide

M. Witko, A. Michalak, K. Hermann, 1997 .

Anion conducting methylated aliphatic PBI and its calculated properties

Mateusz Z. Brela, K. Lee, D. Henkensmeier, 2017 .

Donor–Acceptor Properties of Ligands from the Natural Orbitals for Chemical Valence

Artur Michalak, M. Mitoraj, Mariusz P. Mitoraj, 2007 .

Nucleic Acid Quadruplexes Based on 8-Halo-9-deazaxanthines: Energetics and Noncovalent Interactions in Quadruplex Stems.

V. Sklenar, J. Novotný, R. Marek, 2014, Journal of chemical theory and computation.

EXPLORING BONDING PATTERNS OF MOLECULAR SYSTEMS USING QUANTUM MECHANICAL BOND MULTIPLICITIES

R. Nalewajski, J. Mrozek, A. Michalak, 1998 .

Clarifying notes on the bonding analysis adopted by the energy decomposition analysis.

G. Frenking, C. Fonseca Guerra, S. Pan, 2022, Physical chemistry chemical physics : PCCP.

Palladium catalysts for dehydrogenation of ammonia borane with preferential B-H activation.

S. Nam, Son-Jong Hwang, S. Kang, 2010, Journal of the American Chemical Society.

Palladium Catalysts for Dehydrogenation of Ammonia Borane with Preferential B—H Activation.

S. Nam, Son-Jong Hwang, S. Kang, 2010 .

ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems

Mateusz Z. Brela, A. Michalak, Piotr Talaga, 2017, Journal of Molecular Modeling.

Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts

B. Lee, A. Michalak, Karol Dyduch, 2020, Journal of Molecular Modeling.

Intermediate hardness decoupling schemes for chemical reactivity

J. Korchowiec, R. Nalewajski, A. Michalak, 1994, Proceedings / Indian Academy of Sciences.

Phase separated methylated polybenzimidazole (O-PBI) based anion exchange membranes

Mateusz Z. Brela, K. Lee, A. Dyck, 2015 .

Application of 2-substituted benzyl groups in stereoselective glycosylation.

J. Młynarski, A. Michalak, Karol Dyduch, 2015, The Journal of organic chemistry.

Multiple boron-boron bonds in neutral molecules: an insight from the extended transition state method and the natural orbitals for chemical valence scheme.

M. Mitoraj, A. Michalak, 2011, Inorganic chemistry.

The influence of the metal cations and microhydration on the reaction trajectory of the N3 [LEFT RIGHT ARROW] O2 thymine proton transfer: Quantum mechanical study

Jaroslav V. Burda, Sebastian Miranda, Soledad Gutiérrez-Oliva, 2017, Journal of Computational Chemistry.