Theoretical Chemistry in Belgium
A Topical Collection from Theoretical Chemistry Accounts
Page
%P
-
Article
Theoretical study on the elimination kinetics in the gas phase of allyl methyl compounds
The thermal decomposition kinetics of allyl methyl amine, allyl methyl ether, and allyl methyl sulfide in the gas phase has been studied theoretically using the M06-2x/aug-cc-pVTZ quantum chemical approach. The o...
-
Article
Theoretical study on the mechanisms and kinetics of the β-elimination of 2,2-dihaloethyltrihalosilanes (X = F, Cl, Br) compounds: a DFT study along with a natural bond orbital analysis
The β-elimination kinetics of 2,2-dihaloethyltrihalosilanes in the gas phase has been studied computationally using density functional theory (DFT) along with the M06-2x exchange–correlation functional and the au...
-
Article
Understanding the kinetics and mechanism of thermal cheletropic elimination of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide using RRKM and ELF theories
The cheletropic elimination process of N2 from (2,5-dihydro-1H-pyrrol-1-ium-1-ylidene) amide (C4H6N2) has been studied computationally using density functional theory, along with the M06-2X/aug-cc-pVTZ level of t...
-
Article
Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals
The mechanisms for the oxidation of thiophene by OH radicals under inert conditions (Ar) have been studied using density functional theory in conjunction with various exchange-correlation functionals. These re...
-
Book
-
Chapter
Preface
In Belgium, theoretical chemistry began more than 50 years ago, with an initial focus on quantum chemistry, which gradually developed into a general interest in different domains of theoretical chemistry. In t...
-
Chapter
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
The main purpose of this work is to reinvestigate the influence of nuclear dynamics in the electronic ground state of group 6 metal hexacarbonyl compounds [W(CO)6, Cr(CO)6, Mo(CO)6] on electron momentum densit...
-
Article
Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?
In this work we discuss in some computational and analytical details the issue of half-metallicity in zig-zag graphene nanoribbons and nanoislands of finite width, i.e. the coexistence of metallic nature for elec...
-
Article
Theoretical chemistry in Belgium
-
Article
Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics
The main purpose of this work is to reinvestigate the influence of nuclear dynamics in the electronic ground state of group 6 metal hexacarbonyl compounds [W(CO)6, Cr(CO)6, Mo(CO)6] on electron momentum density p...
