17 results on '"Melissas, Vasilios S."'
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2. Polyrate 2023:A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics. New Version Announcement
3. How half sandwich ruthenium compounds interact with DNA while not being hydrolyzed; a comparative study
4. Electronic and magnetic properties of the binuclear [Mn2{(OPPh2)2N}4] complex, as revealed by magnetometry, EPR and density functional broken-symmetry studies
5. A two-dimensional magnetic hybrid material based on intercalation of a cationic Prussian blue analog in montmorillonite nanoclay
6. Multifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S=5/2) complex: The role of geometrical elements on the Zero Field Splitting parameters
7. Theoretical kinetic study of the CH3Br+OH atmospheric system
8. An extremely stable Ni(II) complex derived from the hydrolytic cleavage of the C-terminal tail of histone H2A
9. Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation
10. Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers
11. A quantum mechanical study of IOX (X=Cl, Br, I) isomers
12. A quantum mechanical study of the structure, vibrational spectra and relative energetics of XOOI, XIO2 and XOIO (X=Cl, Br, I) isomers
13. Ab initio calculations for (BrO)2 system and quasiclassical dynamics study of BrO self-reaction
14. MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants
15. POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
16. MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
17. POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
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