Agostic or not? Detailed Density Functional Theory studies of the compounds [LRh(CO)Cl], [LRh(COD)Cl] and [LRhCl] (L = cyclic (alkyl)(amino)carbene, COD = cyclooctadiene)

Basis Set and Method Dependence in Atoms in Molecules Calculations

(2010) Mirosław Jabłoński et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structural and Reactivity Studies of “Pincer” Pyridine Dicarbene Complexes of Fe0: Experimental and Computational Comparison of the Phosphine and NHC Donors

(2009) Andreas A. Danopoulos et al.   CHEMISTRY-A EUROPEAN JOURNAL

Structural Tracking of the Potassium-Mediated Magnesiation of Anisole

(2009) William Clegg et al.   CHEMISTRY-A EUROPEAN JOURNAL

Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory

(2009) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

How strong is it? The interpretation of force and compliance constants as bond strength descriptors

(2008) Kai Brandhorst et al.   CHEMICAL SOCIETY REVIEWS

A Combined Experimental and Theoretical Charge Density Study of the Chemical Bonding and Magnetism in 3-Amino-propanolato Cu(II) Complexes Containing Weakly Coordinated Anions

(2008) Louis J. Farrugia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Origin of α- and β-Agostic Distortions in Early-Transition-Metal Alkyl Complexes

(2008) Dimitrios A. Pantazis et al.   ORGANOMETALLICS

Synthesis, Reactivity, and Computational Studies of [η5-C5H5-(η5-C5H4CMe2C6H4Me)TiMe]+: Aromatic C−H Bond Activation at −50 °C

(2008) Jörg Sassmannshausen et al.   ORGANOMETALLICS