Analysis of spectral and thermodynamic characteristics of nanosystems by quantum chemistry methods

Dissociation of ascorbic acid in aqueous solution

Energy diagram of fullerene C60 destruction

Cluster (CoAs3)64

Electrostatic potential of a coordination compound

Laboratory of quantum chemistry and chemical physics of nanosystems studies the spatial and electronic structure as well as the mechanisms of transformations of organic and inorganic substances at the molecular level.

Methods: Hartree-Fock theory, perturbation theory, density functional theory, time-dependent density functional theory, semiempirical methods, molecular dynamics in Car-Parrinello and Born-Oppenheimer variants.

Objects we can simulate:

- cluster models for solids;

- adsorption complexes;

- molecules in solvent media as examined within supermolecular and continual approximations;

- chemical reaction mechanisms;

- electrochemical systems;

- phase transitions.

Results of analysis of the calculations: spectral (NMR, IR, Raman, electron absorption spectra) and thermodynamic characteristics of the reactants, transition states, and reaction products, reactivity indices, in particular, spatial distribution of electron density and of electrostatic potential.

Software:

MOPAC, GAMESS (US), Firefly 8, GAUSSIAN, CPMD.

Quantum chemical methods are used for the search for optimum ways of a directed synthesis and for description of the properties of new materials for use in nanoelectronics, chemistry, molecular biology, and nanomedicine.

Provider: Chuiko Institute of Surface Chemistry (CISC) of National Academy of Sciences of Ukraine

Contacts: 
Kyiv, Ukraine: Tеl.: + 38 (044) 422 96 60; + 38 (097) 414 03 85; Fаx: + 38 (044) 424 35 67; e-mail: [email protected]