35 results on '"Melissas, Vasilios S."'
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2. Statistical Inference of Rate Constants in Chemical and Biochemical Reaction Networks Using an “Inverse” Event-Driven Kinetic Monte Carlo Method
3. Polyrate 2023:A Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics. New Version Announcement
4. OH Radical and Chlorine Atom Kinetics of Substituted Aromatic Compounds: 4-Chlorobenzotrifluoride (p-ClC6H4CF3)
5. CHAPTER 8. Assays of Betaines using 1H NMR Spectroscopy
6. CHAPTER 4. The Chemistry of Betaine
7. Unscrambling micro-solvation of –COOH and –NH groups in neat dimethyl sulfoxide: insights from 1H-NMR spectroscopy and computational studies
8. How half sandwich ruthenium compounds interact with DNA while not being hydrolyzed; a comparative study
9. Electronic and magnetic properties of the binuclear [Mn2{(OPPh2)2N}4] complex, as revealed by magnetometry, EPR and density functional broken-symmetry studies
10. Probing micro-solvation in “numbers”: the case of neutral dipeptides in water
11. A “hidden” role of amino and imino groups is unveiled during the micro-solvation study of three biomolecule groups in water
12. A two-dimensional magnetic hybrid material based on intercalation of a cationic Prussian blue analog in montmorillonite nanoclay
13. 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
14. A DFT Study of the Nitric Oxide and Tyrosyl Radical Interaction: A Proposed Radical Mechanism
15. An experimental and theoretical study of the S1←S0 transition of p-ethynyltoluene
16. Force Field Development for Poly(dimethylsilylenemethylene) with the Aid of ab Initio Calculations
17. Theoretical kinetic study of the CH3Br+OH atmospheric system
18. An extremely stable Ni(II) complex derived from the hydrolytic cleavage of the C-terminal tail of histone H2A
19. Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation
20. Structural and relative stability studies of IOOX peroxides (X=Cl, Br, I) and their isomers
21. Quantum mechanical studies of methyl bromoperoxide isomers and the CH3O + BrO reaction
22. A quantum mechanical study of IOX (X=Cl, Br, I) isomers
23. A quantum mechanical study of the structure, vibrational spectra and relative energetics of XOOI, XIO2 and XOIO (X=Cl, Br, I) isomers
24. Quantum Mechanical Studies on the BrO + ClO Reaction
25. Ab initio and density functional theory studies for the explanation of the antioxidant activity of certain phenolic acids
26. Dynamics of the OH + Cl2 → HOCl + Cl Reaction: Ab Initio Investigation and Quasiclassical Trajectory Calculations of Reaction Selectivity
27. Ab initio calculations for (BrO)2 system and quasiclassical dynamics study of BrO self-reaction
28. MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants
29. POLYRATE 6.5: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
30. Interpolated variational transition-state theory and semiclassical tunneling calculations of the rate constant of the reaction hydroxyl + ethane at 200-3000 K
31. Deuterium and carbon‐13 kinetic isotope effects for the reaction of OH with CH4
32. Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4at 223–2400 K
33. MORATE: a program for direct dynamics calculations of chemical reaction rates by semiempirical molecular orbital theory
34. POLYRATE 4: A new version of a computer program for the calculation of chemical reaction rates for polyatomics
35. Optimized calculations of reaction paths and reaction-path functions for chemical reactions
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