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The 21st International Electronic Conference on Synthetic Organic Chemistry

E: Computational Chemistry


This section covers the aspects of computational chemistry related to the behavior and properties of organic molecules involved in synthetic processes.

List of Accepted Abstracts (17)
Hydrogen bonds in the phenol-formaldehyde-orthonaphthoquinondiazide-water system
A DFT Study on the Cu(I) Catalysed [3+2] Cycloaddition of Cyclic Azomethine Imines
A THEORETICAL ANALISYS OF THE REACTIVITY OF ACYL AZAHETEROCYCLES AS DIENOPHILES IN CYCLOADDITION REACTIONS
Docking studies of 1,5-disubtituted tetrazoles analogs of the anticancer drug imatinib as probable inhibitors of the ABL kinase and the T315I mutant kinase
MOLECULAR DOCKING STUDY OF THE INTERACTIONS OF PROSTANOID EP4 RECEPTOR WITH POTENT LIGANDS
STRUCTURE AND REACTIVITY OF INDIUM CLUSTERS Inn (n≤10) : A DFT STUDY
Substituent Effect on the Aromaticity of Phosphazene
THEORETICAL STUDY OF THE USE OF NEW LIGANDS BASED ON BIPHENYL DERIVATES CONTAINING HYDRALAZINE AND ISONIAZIDE MOIETIES AS CHEMICAL SENSORS OF METAL IONS
Complexes of fullerenes C78 and Sc3N@C78 with concave receptors
Computational study of polymeric nanoparticles as platelet antiaggregant carriers
DFT Study of the Decomposition Pathways of 5,5'-bitetrazole-1,1'-diide as a Parent Anion in the Family of Highly Energetic Green Explosives
Mechanism off the hydrogen atom abstraction from H2S by triplet CrO3, MoO3 and WO3.
Modeling the photoreduction of amines by the triplet nitromethane
New arguments against the charge transfer mechamism in the hydrogen transfer reaction between nitromethane and hydrogen sulphide
QSAR Study of Neonicotinoid Insecticidal Activity Against Cowpea Aphids
QSAR study of synthetic 3-arylcoumarins: in silico clastogenic prediction
Ring Expansion Tetrahydropyrimidin-2-ones into Tetrahydro-1H-1,3-diazepin-2-ones: a Theoretical Study
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