Energy decomposition analysis

L Zhao, M von Hopffgarten… - Wiley …, 2018 - Wiley Online Library
The energy decomposition analysis (EDA) is a powerful method for a quantitative
interpretation of chemical bonds in terms of three major components. The instantaneous …

Chemical bonding and bonding models of main-group compounds

L Zhao, S Pan, N Holzmann, P Schwerdtfeger… - Chemical …, 2019 - ACS Publications
The focus of this review is the presentation of the most important aspects of chemical
bonding in molecules of the main group atoms according to the current state of knowledge …

Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals

X Wu, L Zhao, J **, S Pan, W Li, X **, G Wang… - Science, 2018 - science.org
The alkaline earth metals calcium (Ca), strontium (Sr), and barium (Ba) typically engage in
chemical bonding as classical main-group elements through their ns and np valence …

Metal–CO bonding in mononuclear transition metal carbonyl complexes

G Frenking, I Fernández, N Holzmann, S Pan… - Jacs Au, 2021 - ACS Publications
DFT calculations have been carried out for coordinatively saturated neutral and charged
carbonyl complexes [M (CO) n] q where M is a metal atom of groups 2–10. The model …

Energy decomposition analysis

M Hopffgarten, G Frenking - Wiley Interdisciplinary Reviews …, 2012 - Wiley Online Library
The energy decomposition analysis (EDA) is a powerful method for a quantitative
interpretation of chemical bonds in terms of three major expressions. The instantaneous …

Enhanced hydrogen storage properties of MgH2 catalyzed with carbon-supported nanocrystalline TiO2

X Zhang, Z Leng, M Gao, J Hu, F Du, J Yao… - Journal of Power …, 2018 - Elsevier
Abstract Carbon-supported nanocrystalline TiO 2 (TiO 2@ C) shows good catalytic activity in
the hydrogen storage reaction of MgH 2. Adding a small amount of carbon-supported …

[หนังสือ][B] Orbital interactions in chemistry

TA Albright, JK Burdett, MH Whangbo - 2013 - books.google.com
Explains the underlying structure that unites all disciplinesin chemistry Now in its second
edition, this book explores organic, organometallic, inorganic, solid state, and materials …

In situ formed ultrafine NbTi nanocrystals from a NbTiC solid-solution MXene for hydrogen storage in MgH 2

Z Wang, X Zhang, Z Ren, Y Liu, J Hu, H Li… - Journal of Materials …, 2019 - pubs.rsc.org
A novel 2D layered NbTiC solid-solution MXene was synthesized from its MAX phase via a
wet chemical etching process. While ball milling the NbTiC MXene with MgH2, ultrafine …

Metal–dihydrogen and σ-bond coordination: the consummate extension of the Dewar–Chatt–Duncanson model for metal–olefin π bonding

GJ Kubas - Journal of Organometallic Chemistry, 2001 - Elsevier
There is a marvelous analogy between the metal–olefin π bonding model first brought to
light by Dewar 50 years ago and that of σ-bond coordination discovered by us 17 years ago …

From widely accepted concepts in coordination chemistry to inverted ligand fields

R Hoffmann, S Alvarez, C Mealli, A Falceto… - Chemical …, 2016 - ACS Publications
We begin with a brief historical review of the development of our understanding of the
normal ordering of nd orbitals of a transition metal interacting with ligands, the most common …