Add to ORKGMetal atom clusters are studied based on the application of ab initio quantum mechanical approaches. Because these large 'molecular' systems pose special practical computational problems in the application of the quantum mechanical methods, there is a special need to find simplifying techniques that do not compromise the reliability of the calculations. Research is therefore directed towards various aspects of the implementation of the effective core potential technique for the removal of the metal atom core electrons from the calculations
The reactivity of small metallic clusters, nanoparticles composed of a countable number of atoms (ty...
Inspired by the ab initio generalized‐valence‐bond calculations of small metal clusters, we propose ...
Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of si...
The application of ab initio quantum mechanical approaches in the study of metal atom clusters requi...
This work describes the applications of ab-initio quantum chemical methods to the studies of atomic ...
Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group I...
Small transition metal clusters were studied at a high level of approximation, including all the val...
Electronic structure calculation methods, coupled with unbiased global optimization schemes are deve...
The energy levels in clusters of nickel atoms were investigated by means of a series of cluster calc...
Atomic clusters are unique objects, which occupy an intermediate position between atoms and condense...
23 pags., 16 figs.The very recent development of highly selective techniques making possible the syn...
Coupled-cluster calculations of low-lying electronic states for heavy-metal containing diatomic mo...
Our main interest in this doctoral study was to cope with the microscopic details of metallic struct...
The basic question of metal cluster research is the following: How do the macroscopic metallic prope...
The electron density function of molecular systems supplies a package of information. Quantum mechan...
The reactivity of small metallic clusters, nanoparticles composed of a countable number of atoms (ty...
Inspired by the ab initio generalized‐valence‐bond calculations of small metal clusters, we propose ...
Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of si...
The application of ab initio quantum mechanical approaches in the study of metal atom clusters requi...
This work describes the applications of ab-initio quantum chemical methods to the studies of atomic ...
Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group I...
Small transition metal clusters were studied at a high level of approximation, including all the val...
Electronic structure calculation methods, coupled with unbiased global optimization schemes are deve...
The energy levels in clusters of nickel atoms were investigated by means of a series of cluster calc...
Atomic clusters are unique objects, which occupy an intermediate position between atoms and condense...
23 pags., 16 figs.The very recent development of highly selective techniques making possible the syn...
Coupled-cluster calculations of low-lying electronic states for heavy-metal containing diatomic mo...
Our main interest in this doctoral study was to cope with the microscopic details of metallic struct...
The basic question of metal cluster research is the following: How do the macroscopic metallic prope...
The electron density function of molecular systems supplies a package of information. Quantum mechan...
The reactivity of small metallic clusters, nanoparticles composed of a countable number of atoms (ty...
Inspired by the ab initio generalized‐valence‐bond calculations of small metal clusters, we propose ...
Minimum energy configurations for homonuclear clusters containing from two to twenty-two atoms of si...