Stoichiometric and catalytic transition-metal reactions have attracted great interest for their
many applications in industrial and synthetic processes. Transition-metal reactions are …

The successful exploitation of syntheses involving the generation of new carbon–carbon
bonds by radical reactions rests on some prior knowledge of the rate constants for the …

The coupled cluster method restricted to single and double excitations (CCSD) is
considered for the case of a spin restricted Hartree–Fock open shell reference determinant …

A spin correction procedure for removing the spin contamination from unrestricted Hartree-
Fock and Møller-Plesset wavefunctions for singlet diradicals is examined. Removal of the …

Perturbative and non-perturbative expansion methods already constitute a tool of choice to
perform ab initio calculations over a significant part of the nuclear chart. In this context, the …

In order to circumvent the problem of spin contamination in unrestricted Hartree-Fock based
coupled cluster (CC) calculations, we present a new method of calculation for certain …

Abstract I. Introduction A. Historical Outline B. Scope of the Review II. Methodology A. Basic
Notation: Second vs. First Quantization B. Many-Body Perturbation Theory (MBPT): Origins …

Accurate ab initio calculations are performed to study the structures and energies of small
carbon clusters (Cn, n= 2-10). The effects of polarization functions and electron correlation …

Thermodynamic, structural, and magnetic criteria, the properties of the charge distributions,
and low-energy ionization processes are theoretically analyzed to learn about the role of π …

Unrestricted coupled cluster spin contamination corrected [UCCSD (T)] and unrestricted
Brueckner doubles [UBD (T)] variations of the Weizmann-1 theory (W1), denoted as W1U …