QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure
calculations and materials modeling, based on density-functional theory, plane waves, and …

Transition-metal centers are the active sites for a broad variety of biological and inorganic
chemical reactions. Notwithstanding this central importance, density-functional theory …

We present theory and implementation of an advanced quantum mechanics/molecular
mechanics (QM/MM) approach using a fully self-consistent polarizable embedding (PE) …

Three copper (I) iodide clusters coordinated by different phosphine ligands formulated
[Cu4I4 (PPh3) 4](1),[Cu4I4 (Pcpent3) 4](2), and [Cu4I4 (PPh2Pr) 4](3)(PPh3 …

Quantum chemical calculations of various azobenzene (AB) derivatives have been carried
out with the goal to describe the energetics and kinetics of their thermal cis→ trans …

The reliable prediction of molecular properties is a vital task of computational chemistry. In
recent years, density functional theory (DFT) has become a popular method for calculating …

Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance
that is characterized by the development of a growing number of ab initio methods, and by …

The aromaticity and antiaromaticity of the ground state (S0), lowest triplet state (T1), and first
singlet excited state (S1) of benzene, and the ground states (S0), lowest triplet states (T1) …

New classes of acidic or basic ionic liquids (ILs) are gaining special attention, since the
efficiency of many processes can be enhanced by the judicious manipulation of these …

Predicting the reactivity of nucleophilic reaction at different sites has important theoretical
and practical significance. Many prediction methods solely based on the electronic structure …