Zobrazeno 1 - 6
of 6
pro vyhledávání: '"AbhayRam Balakrishnan"'
Publikováno v:
Structural Chemistry. 33:511-526
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6bb1fcbf1fa106d6a7404bca204fe5e8
https://doi.org/10.1007/s11224-021-01861-4
https://doi.org/10.1007/s11224-021-01861-4
Publikováno v:
Structural Chemistry. 32:1795-1806
The single molecule conductance values of five polyyne molecules (BT[4], BTh[4], CN[4], Py[4], NO2[4]) were reported experimentally previously. In the present study, we compared the experimentally obtained single molecule conductance values of these
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c861c5ea52a49ee48f9524cbeec8f14b
https://doi.org/10.1007/s11224-021-01753-7
https://doi.org/10.1007/s11224-021-01753-7
Publikováno v:
Physica E: Low-dimensional Systems and Nanostructures. 137:115045
The structural and conducting properties of four amine terminated polyynes CAN[n],PHN[n],NCH3[n] and NH2[n], with n = 2,4,6,8 are studied at density functional theory (DFT) level, and compared with two non-amine terminated cases(BT[n] and PY[n]) whos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5eb866b8d08160db23f63d6c0c81f76b
https://doi.org/10.1016/j.physe.2021.115045
https://doi.org/10.1016/j.physe.2021.115045
Publikováno v:
Computational and Theoretical Chemistry. 1202:113328
Metal complexes of the form C5H5N -[C N]-X-[C C]n- C5H5N, where X = Ag, Au, Co, Cu and n = 1,2,3 are studied by Density Functional Theory (DFT) methods to analyze their structural and conducting properties. Relative singlet and triplet energies, Bond
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c04667da8768aeab52161e8e67a0ca0
https://doi.org/10.1016/j.comptc.2021.113328
https://doi.org/10.1016/j.comptc.2021.113328
Cumulene molecules are one of the main candidates for the use as molecular wires. Low bond length alternation (BLA) values are one of the main attractive property of cumulene molecules as it leads to high conductivity, whereas stability under normal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cece8891ac2285a7dcca4f299efebe5
Publikováno v:
Journal of Theoretical and Computational Chemistry. 17:1850049
Increasing chain length and end group substitution of polyynes play a crucial role in molecular electronics and nanomaterials. The studies on linear carbon chains are lesser when compared to other carbon allotropes like graphene, fullerenes, nanotube
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ece5ffc68790dd372bb34b3de038f852
https://doi.org/10.1142/s0219633618500499
https://doi.org/10.1142/s0219633618500499