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

Sterically Less-Hindered Half-Titanocene(IV) Phenoxides: Ancillary-Ligand Effect on Mono-, Bis-, and Tris(2-Alkyl-/arylphenoxy) Titanium(IV) Chloride Complexes

(2010) Tae-Jin Kim et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2010) Rafał Kurczab et al.   JOURNAL OF PHYSICAL CHEMISTRY A

New Insights into Charge Flow Processes and Their Impact on the Activation of Ethene and Ethyne by Cu(I) and Ag(I) Sites in MFI

(2010) E. Broclawik et al.   Journal of Physical Chemistry C

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

(2010) Sung-Kwan Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Electronic view on ethene adsorption in Cu(i) exchanged zeolites

(2010) Pawel Rejmak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers

(2009) Israel Fernández et al.   CHEMISTRY-A EUROPEAN JOURNAL

Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers

(2009) Sílvia Osuna et al.   CHEMISTRY-A EUROPEAN JOURNAL

Selective B-H versus N-H Bond Activation in Ammonia Borane by [Ir(dppm)2]OTf

(2009) Andrea Rossin et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

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

(2009) Tae-Jin Kim et al.   MACROMOLECULES

Role of Ancillary Ligands in a Description of Copper(I)−Bis(trimethylsilyl)acetylene bonding. A Theoretical Study

(2009) Monika Srebro et al.   ORGANOMETALLICS

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)

(2009) Mariusz P. Mitoraj et al.   ORGANOMETALLICS

B–N compounds for chemical hydrogenstorage

(2008) Charles W. Hamilton et al.   CHEMICAL SOCIETY REVIEWS

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

(2008) Mariusz P. Mitoraj et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The reaction force and the transition region of a reaction

(2008) Alejandro Toro-Labbé et al.   JOURNAL OF MOLECULAR MODELING

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

(2008) Mariusz Mitoraj et al.   JOURNAL OF MOLECULAR MODELING

Bond Multiplicity in Transition-Metal Complexes: Applications of Two-Electron Valence Indices

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond Orbitals from Chemical Valence Theory

(2008) Artur Michalak et al.   JOURNAL OF PHYSICAL CHEMISTRY A