List of works - Artur Michalak

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

scientific article published on 29 March 2011

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

Computational Modeling of Polymerization Catalysts

DFT Studies on the Copolymerization of α-Olefins with Polar Monomers: Ethylene−Methyl Acrylate Copolymerization Catalyzed by a Pd-Based Diimine Catalyst ⬇️

scientific article published on December 12, 2001

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

scientific article published on 18 July 2017

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

scientific article published on 22 December 2017

ETS-NOCV description of σ-hole bonding ⬇️

scientific article published on September 30, 2012

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

scientific article published on 11 June 2018

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

scholarly article by Tae-Jin Kim et al published 22 September 2009 in Macromolecules

Multiple Boron−Boron Bonds in Neutral Molecules: An Insight from the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme ⬇️

scientific article published on February 11, 2011

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

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

On the nature of Ni⋯Ni interaction in a model dimeric Ni complex

article

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

scientific article published on 25 February 2011

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

scientific article published in May 2010

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

scientific article

Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme†

article

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

scientific article published on 4 March 2021

Theoretical analysis of bonding in N-heterocyclic carbene-rhodium complexes.

scientific article published in June 2009

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

scientific article published on 06 June 2012

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).

scientific article published on 28 May 2010

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

scientific article published on 06 May 2020

σ-Donor and π-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence

scientific article published on 01 January 2010

List of works by Artur Michalak