Formation of Agostic Structures Driven by London Dispersion

Structural Characterization of β-Agostic Bonds in Pd-Catalyzed Polymerization

(2017) Hongwei Xu et al.   ORGANOMETALLICS

Sizing the role of London dispersion in the dissociation of all-meta tert-butyl hexaphenylethane

(2017) Sören Rösel et al.   Chemical Science

London dispersion forces in sterically crowded inorganic and organometallic molecules

(2017) David J. Liptrot et al.   Nature Reviews Chemistry

A Cobalt(I) Pincer Complex with an η2 -Caryl −H Agostic Bond: Facile C−H Bond Cleavage through Deprotonation, Radical Abstraction, and Oxidative Addition

(2016) Sathiyamoorthy Murugesan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study

(2016) Giovanni Bistoni et al.   CHEMISTRY-A EUROPEAN JOURNAL

What is NBO analysis and how is it useful?

(2016) F. Weinhold et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

(2016) Wolfgang B. Schneider et al.   Journal of Chemical Theory and Computation

How π back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes

(2016) Giovanni Bistoni et al.   Chemical Science

London Dispersion in Molecular Chemistry-Reconsidering Steric Effects

(2015) J. Philipp Wagner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Activation of C–H and B–H bonds through agostic bonding: an ELF/QTAIM insight

(2015) Emilie-Laure Zins et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elementary Steps of Iron Catalysis: Exploring the Links between Iron Alkyl and Iron Olefin Complexes for their Relevance in CH Activation and CC Bond Formation

(2014) Alicia Casitas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bulky Titanium Amides: C-H Bond Activation under Mild Conditions

(2014) Christian Adler et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Electrostatic Domination of the Effect of Electron Correlation in Intermolecular Interactions

(2014) Jonathan Thirman et al.   Journal of Physical Chemistry Letters

Intramolecular Iron-Mediated C–H Bond Heterolysis with an Assist of Pendant Base in a [FeFe]-Hydrogenase Model

(2014) Dehua Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes

(2013) Giovanni Bistoni et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

The Nature of β-Agostic Bonding in Late-Transition-Metal Alkyl Complexes

(2011) Wolfgang Scherer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle

(2011) Stefan Grimme et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Role of Coordination Geometry in Dictating the Barrier to Hydride Migration in d6Square-Pyramidal Iridium and Rhodium Pincer Complexes

(2011) Michael Findlater et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

On the Nature of Agostic Interactions in Transition-Metal Amido Complexes

(2010) Wolfgang Scherer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dispersion-Driven Hydrogen Bonding: Predicted Hydrogen Bond between Water and Platinum(II) Identified by Neutron Diffraction

(2010) Silvia Rizzato et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Characterization of agostic interactions in theory and computation

(2008) Matthias Lein   COORDINATION CHEMISTRY REVIEWS

Influence of Ligands on the Dynamics of Hydrogen Elimination in Cationic Complexes of Co and Rh†

(2008) Rong Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY A