Τμήμα Χημείας, Πανεπιστήμιο Πατρών

Study of the structure and properties of chemical systems using molecular simulation methods

Στην παρούσα διάλεξη θα παρουσιαστούν η στρατηγική και μια σειρά από εφαρμογές των εργαλείων μοριακής προσομοίωσης (ab-initio, semiempirical, DFT) στη μελέτη της δομής και φασματοσκοπικών ιδιοτήτων για διάφορα χημικά συστήματα, όπως MX3, M4Y(6/10), Se, graphene, metal complexes, κ.α.

The scientific field of Computational Chemistry is based on the use of computers, algorithms, and specialized software to solve the mathematical equations of theories that describe molecular structure using various models. The primary goal is the calculation of the system’s energy with the highest possible accuracy, followed by the determination of its structure and properties. The properties calculated in Computational Chemistry include the energy transitions observed in rotational, vibrational, and electronic spectroscopy, Raman scattering and vibrational spectra in general, dipole moments, polarizabilities, chemical shifts in NMR spectra, coupling constants in EPR spectra, thermodynamic quantities such as enthalpy and free energy, heats of formation, reaction rate constants and activation energies, ionization potential, electron affinity, and others.

In the present lecture, the strategy and a series of applications of molecular simulation tools (ab initio, semiempirical, DFT) will be presented for the study of structural and spectroscopic properties of various chemical systems, such as MX₃, M₄Y(6/10), Se, graphene, metal complexes, and others.