Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Siddhartha Kr. Purkayastha"'
Publikováno v:
New Journal of Chemistry. 46:6677-6689
The feasibility of the formation of sandwich and multidecker complexes between O2 molecules and alkali/alkaline earth metals has been analyzed in the light of density functional theory (DFT).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9a4e7c30c9c8f0b874107ff65a7f58ea
https://doi.org/10.1039/d2nj00442a
https://doi.org/10.1039/d2nj00442a
Publikováno v:
Computational and Theoretical Chemistry. 1095:83-92
Sandwiches formed by a few neutral thiophene oligomers through cation–π interaction are investigated by using density functional theory (DFT). The present study provides a description of geometry, stability and absorption spectra of these sandwich
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5333d2def4f7272f81c5306f2615183
https://doi.org/10.1016/j.comptc.2016.09.018
https://doi.org/10.1016/j.comptc.2016.09.018
Publikováno v:
Computational and Theoretical Chemistry. 1091:41-48
Geometry and excitation energy of the ground and low lying singlet excited states together with the ground state aromaticity of isomers of neutral and cationic thieno[3,2- b ]thiophene (TT) are studied by using density functional theory (DFT) and tim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::258db1f20b41fec16e052f1d3a83a393
https://doi.org/10.1016/j.comptc.2016.07.004
https://doi.org/10.1016/j.comptc.2016.07.004
Publikováno v:
Journal of Chemical Sciences. 128:311-324
Reactivity and aromaticity of a few fused thiophene oligomers and their conformers are discussed in the light of density functional theory (DFT) and conceptual density functional theory. Reactivity parameters, such as hardness (η) and electrophilici
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::357f6654573a0dfb67decc08f4385cfe
https://doi.org/10.1007/s12039-015-1021-9
https://doi.org/10.1007/s12039-015-1021-9