Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Sathya S R R Perumal"'
Inert pair effect—the tendency of s orbital of heavy atoms to stay unreactive, is a consequence of relativistic contraction of the s orbitals. While the manifestations of this, on the reactivity depends on the nature of the substituents, this aspec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8615cb227103d909f0cdd81e9ce35102
https://doi.org/10.26434/chemrxiv-2022-t04v9
https://doi.org/10.26434/chemrxiv-2022-t04v9
Publikováno v:
Organometallics. 39:2951-2955
We have developed a strategy for designing planar all-Si and all-P 6π aromatics based on experimentally available building blocks. A Si6 hexagon coordinated by three phosphines at the 1,3,5-positio...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2e148304cf2f10d9415b63c96042590
https://doi.org/10.1021/acs.organomet.0c00449
https://doi.org/10.1021/acs.organomet.0c00449
Publikováno v:
Journal of Chemical Sciences. 129:963-974
Recent studies suggest that hydrogen bonds, in particular, hydrogen bond chains play an important role in determining the properties of a substance. We report an investigation into the triclinic phase of crystalline malonic acid. One of two intermole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::35c9856f657e1245a92df606dfe53aa3
https://doi.org/10.1007/s12039-017-1310-6
https://doi.org/10.1007/s12039-017-1310-6
Autor:
Subramanian Yashonath, Sathya S. R. R. Perumal, Ramanpreet Kaur, T. N. Guru Row, Aninda J. Bhattacharyya
Publikováno v:
Crystal Growth & Design. 14:423-426
Hydrated cocrystal of gallic acid–isoniazid displays a single crystal-to-single crystal transformation upon dehydration, resulting in a difference of three orders of magnitude in proton conduction. The conduction pathway is shown to follow the Grot
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::badcc798e49270f1436a11678e261ef2
https://doi.org/10.1021/cg4018807
https://doi.org/10.1021/cg4018807
Publikováno v:
The Journal of Physical Chemistry C. 117:3446-3455
Time-dependent density functional theory (TD-DFT) with the quadratic response technique is applied to the tris(8-hydroxyquinoline) aluminum complex (Alq3) to calculate spin–orbit coupling (SOC) effects and the main mechanism of the Alq3 phosphoresc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::73943b88962b9f92b5be26f41f5cc4fd
https://doi.org/10.1021/jp309982u
https://doi.org/10.1021/jp309982u
Zero-field splitting of compact trimethylenemethane analogue radicals with density functional theory
Autor:
Sathya S. R. R. Perumal
Publikováno v:
Chemical Physics Letters. 501:608-611
This work presents the computation of spin–spin coupling that arise between interactions of spin-centers which eventually leads to zero-field splitting in organic molecules. With DFT implementation spin–spin Hamiltonian is subjected to recently o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3b8d0d8a8406d3e2f11d1f91c94c2268
https://doi.org/10.1016/j.cplett.2010.11.068
https://doi.org/10.1016/j.cplett.2010.11.068
Autor:
Akshay Bhat, Tapas K. Kundu, Karanam Balasubramanyam, Chandrabhas Narayana, Dhanasekaran Karthigeyan, Annavarapu Hari Kishore, Rangappa Kanchugarakoppal Subbegowda, Sathya S. R. R. Perumal, Surabhi Sudevan, Hans Ågren, Soumik Siddhanta
We demonstrate the use of surface-enhanced Raman spectroscopy (SERS) as an excellent tool for identifying the binding site of small molecules on a therapeutically important protein. As an example, we show the specific binding of the common antihypert
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c664ee03cb9eccaf4213e72139adbe2
https://europepmc.org/articles/PMC4115535/
https://europepmc.org/articles/PMC4115535/
Publikováno v:
The Journal of Chemical Physics. 136:104702
The relativistic behavior of graphene structures, starting from the fundamental building blocks--the poly-aromatic hydrocarbons (PAHs) along with other PAH nanographenes--is studied to quantify any associated intrinsic magnetism in the triplet (T) st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9abe6324131d0debe6d514d294c36408
https://doi.org/10.1063/1.3687002
https://doi.org/10.1063/1.3687002