Understanding the reaction mechanism of the oxidative addition of ammonia by (PXP)Ir(i) complexes: the role of the X group

Ammonia Activation, H2 Evolution and Nitride Formation from a Molybdenum Complex with a Chemically and Redox Noninnocent Ligand

(2017) Grant W. Margulieux et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

(2016) Juan Andrés et al.   CHEMICAL COMMUNICATIONS

Parent-amido (NH2) palladium(II) complexes: Synthesis, reactions, and catalytic hydroamination

(2016) Youngwon Kim et al.   COMPTES RENDUS CHIMIE

Copper-induced ammonia N–H functionalization

(2016) María Álvarez et al.   DALTON TRANSACTIONS

Unsymmetrical PNP-Pincer Type Phosphaalkene Ligands Protected by a Fused-Ring Bulky Eind Group: Synthesis and Applications to Rh(I) and Ir(I) Complexes

(2016) Hiro-omi Taguchi et al.   ORGANOMETALLICS

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)

(2016) Peter Maxwell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron Flow in Reaction Mechanisms-Revealed from First Principles

(2015) Gerald Knizia et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ammonia Activation by a Nickel NCN-Pincer Complex featuring a Non-Innocent N-Heterocyclic Carbene: Ammine and Amido Complexes in Equilibrium

(2015) Rudy M. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

(2015) Maximillian J. S. Phipps et al.   CHEMICAL SOCIETY REVIEWS

Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase

(2015) Ignacio Viciano et al.   Journal of Chemical Theory and Computation

Assessment of the Electronic Factors Determining the Thermodynamics of “Oxidative Addition” of C–H and N–H Bonds to Ir(I) Complexes

(2015) David Y. Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

N–H Activation of Ammonia by [{M(μ-OMe)(cod)}2] (M = Ir, Rh) Complexes: A DFT Study

(2015) Ederley Vélez et al.   ORGANOMETALLICS

Tutorial on Oxidative Addition

(2015) Jay A. Labinger   ORGANOMETALLICS

Revisiting Lewis dot structure weightings: a pair density perspective

(2015) David Ferro-Costas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Cover Picture: (Chem. Eur. J. 1/2014)

(2013)   CHEMISTRY-A EUROPEAN JOURNAL

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthetic Uses of Ammonia in Transition-Metal Catalysis

(2013) Jinho Kim et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective

(2013) Anton S. Nizovtsev   JOURNAL OF COMPUTATIONAL CHEMISTRY

Facile N–H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Noninnocent PNP-Pincer Type Phosphaalkene Ligand

(2013) Yung-Hung Chang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Activation of Water, Ammonia, and Other Small Molecules by PCcarbeneP Nickel Pincer Complexes

(2013) Dmitry V. Gutsulyak et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Analysis of Potential Molecular Catalysts for the Hydroamination of Ethylene with Ammonia: A DFT Study with [Ir(PCP)] and [Ir(PSiP)] Complexes

(2012) Andreas Uhe et al.   CHEMISTRY-A EUROPEAN JOURNAL

How a Quantum Chemical Topology Analysis Enables Prediction of Electron Density Transfers in Chemical Reactions. The Degenerated Cope Rearrangement of Semibullvalene

(2012) Patricio González-Navarrete et al.   Journal of Physical Chemistry Letters

Direct Access to Parent Amido Complexes of Rhodium and Iridium through NH Activation of Ammonia

(2011) Inmaculada Mena et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalytic Organometallic Reactions of Ammonia

(2010) Jessica L. Klinkenberg et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Advances in selective activation and application of ammonia in homogeneous catalysis

(2010) Jarl Ivar van der Vlugt   CHEMICAL SOCIETY REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

N−H Activation of Amines and Ammonia by Ru via Metal−Ligand Cooperation

(2010) Eugene Khaskin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

In-depth insight into the electronic and steric effects of phosphine ligands on the mechanism of the R–R reductive elimination from (PR3)2PdR2

(2009) Alireza Ariafard et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Rhodium and Iridium Amido Complexes Supported by Silyl Pincer Ligation: Ammonia N−H Bond Activation by a [PSiP]Ir Complex

(2009) Erin Morgan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Steric repulsions, rotation barriers, and stereoelectronic effects: A real space perspective

(2008) A. Martín Pendás et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding Reaction Mechanisms in Organic Chemistry from Catastrophe Theory Applied to the Electron Localization Function Topology

(2008) Victor Polo et al.   JOURNAL OF PHYSICAL CHEMISTRY A