Towards the first theoretical scale of the trans effect in octahedral complexes

Heme-Nitrosyls: Electronic Structure Implications for Function in Biology

(2015) Andrew P. Hunt et al.   ACCOUNTS OF CHEMICAL RESEARCH

Charge control of the inverse trans-influence

(2015) Henry S. La Pierre et al.   CHEMICAL COMMUNICATIONS

Quantifying electro/nucleophilicity by partitioning the dual descriptor

(2015) Vincent Tognetti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

(2015) Frank De Proft et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First efficient synthesis of SF5-substituted pyrrolidines using 1,3-dipolar cycloaddition of azomethine ylides with pentafluorosulfanyl-substituted acrylic esters and amides

(2015) Ewelina Falkowska et al.   RSC Advances

The Inverse Trans Influence in a Family of Pentavalent Uranium Complexes

(2014) Andrew J. Lewis et al.   INORGANIC CHEMISTRY

Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

(2014) Jorge Ignacio Martínez-Araya   JOURNAL OF MATHEMATICAL CHEMISTRY

A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid

(2014) Vincent Tognetti et al.   JOURNAL OF MOLECULAR MODELING

Metal-Free Decarboxylative Hetero-Diels–Alder Synthesis of 3-Hydroxypyridines: A Rapid Access to N-Fused Bicyclic Hydroxypiperidine Scaffolds

(2014) Laurie-Anne Jouanno et al.   JOURNAL OF ORGANIC CHEMISTRY

Stereoelectronic and Catalytic Properties of Chiral Cyclometalated Phospha-palladium and -platinum Complexes

(2014) Yu-Xiang Jia et al.   ORGANOMETALLICS

Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands

(2014) Frédéric Guégan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Possible Use of Group 4 Metallocene Methyl Cations as Potential Neutralizers for FOX-7

(2014) Jorge M. del Campo et al.   PROPELLANTS EXPLOSIVES PYROTECHNICS

What Factors Control O2 Binding and Release Thermodynamics in Mononuclear Ruthenium Water Oxidation Catalysts? A Theoretical Exploration

(2013) Guiling Zhang et al.   INORGANIC CHEMISTRY

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

(2013) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

trans effect and trans influence: importance of metal mediated ligand–ligand repulsion

(2013) Balazs Pinter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Halogen Bonding from a Hard and Soft Acids and Bases Perspective: Investigation by Using Density Functional Theory Reactivity Indices

(2012) Balazs Pinter et al.   CHEMISTRY-A EUROPEAN JOURNAL

Dinuclear Seven-Coordinate Mn(II) Complexes: Effect of Manganese(II)-Hydroxo Species on Water Exchange and Superoxide Dismutase Activity

(2012) Dominik Lieb et al.   INORGANIC CHEMISTRY

Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

(2012) Jorge Ignacio Martínez-Araya   JOURNAL OF MOLECULAR MODELING

Rollover Cyclometalation Pathway in Rhodium Catalysis: Dramatic NHC Effects in the C–H Bond Functionalization

(2012) Jaesung Kwak et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Quantification of the Trans Influence in Hypervalent Iodine Complexes

(2011) P. K. Sajith et al.   INORGANIC CHEMISTRY

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

(2011) Mariusz Paweł Mitoraj et al.   JOURNAL OF MOLECULAR MODELING

Covalent Bonding and the Trans Influence in Lanthanide Compounds

(2009) Karsten Krogh-Jespersen et al.   INORGANIC CHEMISTRY

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

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

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 trans effect in square-planar platinum(II) complexes-A density functional study

(2008) Zdenek Chval et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bond Orbitals from Chemical Valence Theory

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

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS