Zobrazeno 1 - 10
of 11
pro vyhledávání: '"Swaminathan Angeline Vedha"'
Autor:
Murugesan Panneerselvam, Johnson Princy Merlin, Rajadurai Vijay Solomon, Antony Paulraj Bella, Swaminathan Angeline Vedha, Madhavan Jaccob
Publikováno v:
Computational Materials Science. 162:359-369
Recently reported diphenylamine (DPA) in conjugation with biphenyl based D-π acceptor-D type mixed valence compounds (MV) have paved the way to design and development of new set of mixed valence compounds. In the present work, heteroaromatic π-acce
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5fdb51f0f8a22da73d7c43827b091467
https://doi.org/10.1016/j.commatsci.2019.02.014
https://doi.org/10.1016/j.commatsci.2019.02.014
Autor:
Antony Paulraj Bella, Rajadurai Vijay Solomon, Johnson Princy Merlin, Swaminathan Angeline Vedha
Publikováno v:
Theoretical Chemistry Accounts. 138
Recently reported coumarin-biphenyl derivatives by Zhang et al. for luminescent materials have paved the road to tune new structurally tailored coumarin-heterocyclic π-linker-based derivatives (COB) with enhanced luminescence efficiency. Herein, a s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::36e43987cc5950b403a3eadd09ae9ce1
https://doi.org/10.1007/s00214-019-2448-8
https://doi.org/10.1007/s00214-019-2448-8
Publikováno v:
RSC Advances. 6:81636-81646
QM/MM studies on seven truncated models of the oxidized as-isolated state of the [NiFeSe] Hases have been undertaken in order to find out the influence of the residues on the second coordination sphere on the active site. The major interactions of th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e39ef83a3e83e5532c6d3fdb4db6363f
https://doi.org/10.1039/c6ra11295a
https://doi.org/10.1039/c6ra11295a
Autor:
Ponnambalam Venuvanalingam, Rajangam Jagadeesan, Gunasekaran Velmurugan, Swaminathan Angeline Vedha
Publikováno v:
Physical Chemistry Chemical Physics. 17:20677-20686
A density functional theory study of the active site structure and features of the oxygen tolerant [NiFeSe] Hase in the oxidized as-isolated state of the enzyme D. vulgaris Hildenborough (DvH) is reported here. The three conformers reported to be pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9664e407f206435c61d2bd5f55430e7e
https://doi.org/10.1039/c5cp03071d
https://doi.org/10.1039/c5cp03071d
Publikováno v:
RSC Adv.. 4:53060-53071
Unsymmetrical distyrylbiphenyls (UDSBs) have been evaluated for their suitability for optoelectronic applications. Totally 14 UDSBs including four already reported have been investigated using DFT/TD-DFT calculations. The computed results reveal that
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::380291404934fe13588469bf5a9ba0f6
https://doi.org/10.1039/c4ra07809h
https://doi.org/10.1039/c4ra07809h
Autor:
Swaminathan Angeline Vedha, Rajadurai Vijay Solomon, Ponnambalam Venuvanalingam, Rajangam Jagadeesan
Publikováno v:
Dyes and Pigments. 100:261-268
Sixteen Bithiophene azo derivatives (BTAs) containing thiazole moiety have been reported recently, and seven of them along with five new candidates have been tested for optoelectronic properties using DFT/TDDFT computations. FMO analysis clearly reve
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c189bbb7da151ac9e32e63f7bd4702e
https://doi.org/10.1016/j.dyepig.2013.09.016
https://doi.org/10.1016/j.dyepig.2013.09.016
Publikováno v:
The journal of physical chemistry. A. 117(16)
Hypercoordination in silicon has long been reviewed. Dihalogenated perhalocyclohexasilane inverse sandwich complexes (ISCs) are the only group of hypercoordinate Si complexes with anion donors that contact six neutral silicon atoms; opening prospecti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::130a925c60a983b821fd8cff5aae7b1e
https://pubmed.ncbi.nlm.nih.gov/23530734
https://pubmed.ncbi.nlm.nih.gov/23530734
Autor:
Dhurairajan Senthilnathan, Ponnambalam Venuvanalingam, Swaminathan Angeline Vedha, Anbarasan Kalaiselvan
Publikováno v:
RSC Advances. 4:9556
The metal delivery mechanism of the metalloenzyme transferrin and the antitumor active interaction of the metal ions, generated by the rapid hydrolysis of bent metallocene metals (Cp2MCl2; M = Ti, V, Nb, Mo), with the transferrin enzyme have been inv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9973a0a435c871d1d76827305c09a54c
https://doi.org/10.1039/c3ra46422a
https://doi.org/10.1039/c3ra46422a
Publikováno v:
Physical Chemistry Chemical Physics. 16:10698
The possibility of simultaneous addition of η(2)-H2 to both the metals (Ni and Fe) in the active site of the as isolated state of the enzyme (Ni-SI) is examined here by an atom-by-atom electronic energy partitioning based on the QTAIM method. Result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7fbfd90920bda1ea499c642adef4a252
https://doi.org/10.1039/c4cp00526k
https://doi.org/10.1039/c4cp00526k
Publikováno v:
Physical Chemistry Chemical Physics. 16:7430
The halogen bond is relatively a less characterized intermolecular interaction compared to the hydrogen bond and the structure, stability and electronic structures of halogenated base pairs, particularly at the wobble junction have been investigated
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21a9cba715d4de67936e2929b37f536d
https://doi.org/10.1039/c3cp54442g
https://doi.org/10.1039/c3cp54442g