Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Venkatachalam Tamilmani"'
Publikováno v:
CHIMIA, Vol 60, Iss 4 (2006)
Energetics and the electronic structure of various types of single-walled carbon nanotubes have been investigated by using Density Functional Theory. Armchair [n,n], zigzag [n,0] and chiral [n,m] C40H20 nanotubes have been considered. Calculations sh
Externí odkaz:
https://doaj.org/article/0457a8244f8e4d80bac9a06919ca4367
Autor:
Ramamirtham, Vimalkumar, Subramoniam, Thanu, Venkatachalam, Tamilmani, Immaneni, Sathyamurthy
Publikováno v:
Journal of Cardiovascular Disease Research (Journal of Cardiovascular Disease Research); 2022, Vol. 13 Issue 7, p806-817, 12p
Publikováno v:
Theoretical Chemistry Accounts. 140
The furan oligomer with 1π-bridge to 5π-bridge has been appraised for optoelectronic properties, using Density Functional Theory and Time Dependent Density Functional Theory (DFT/TDDFT) methods. Frontier Molecular Orbital analysis aids in band gap
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a1e1ebc7d0c552a6dd94965357607fcb
https://doi.org/10.1007/s00214-021-02760-x
https://doi.org/10.1007/s00214-021-02760-x
Autor:
Venkatachalam Tamilmani, Maria Susai Boobalan, Rajadurai Vijay Solomon, Duraikannu Gajalakshmi
Publikováno v:
Computational Materials Science. 162:60-68
In the present study, twenty three new vinyl coupled furan oligomers (VCFOs) and four already reported thiophene oligomer (VCTOs) have been investigated for potential optoelectronic properties using DFT/TDDFT calculations. Frontier molecular orbital
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::236c821ad5638a148aed27bf06a9f091
https://doi.org/10.1016/j.commatsci.2019.02.015
https://doi.org/10.1016/j.commatsci.2019.02.015
Publikováno v:
Theoretical Chemistry Accounts. 139
The determination of optoelectronic properties for 15 pyrrole oligomers tagged with different donor and acceptor groups and their potential anti-corrosion properties were considered. Density functional theory and time-dependent density functional the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d0471809a9ccba56ee6093e05b4986c8
https://doi.org/10.1007/s00214-020-02690-0
https://doi.org/10.1007/s00214-020-02690-0
Publikováno v:
In Chemical Physics Letters 2006 427(4):449-454
Publikováno v:
Journal of chemical information and modeling. 59(5)
The Diels-Alder reaction (DA) between various mono- and disubstituted 1,3-butadiene (Dn-1 to Dn-10) and 2-bromocyclobutenone (DPh) was carried out in gas phase using density functional theory (DFT) at the M06-2X/6-31+g** level. The reaction was found
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cdd960ef5554c663581b9fa48b78814b
https://pubmed.ncbi.nlm.nih.gov/30920826
https://pubmed.ncbi.nlm.nih.gov/30920826
Autor:
Ponnambalam Venuvanalingam, Venkatachalam Tamilmani, Duraikannu Gajalakshmi, Mariasusai Boobalan, Rajadurai Vijay Solomon
Publikováno v:
RSC Advances. 5:50353-50364
Vinyl coupled thiophene oligomers (VCTOs) are one of the active components in organic solar cells. In the present study, VCTOs with various acceptor groups (–CN, –NO2 and –COOH) have been considered and their optoelectronic properties have been
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0aeaf0e5f85cb18cfcaa5ebcd5f948b4
https://doi.org/10.1039/c5ra01466b
https://doi.org/10.1039/c5ra01466b
Publikováno v:
Journal of Chemical Sciences. 123:279-290
Biocatalytic azidolysis of 9 unsymmetrical epoxides by halohydrin dehalogenase enzyme (HheC) in gas phase and uncatalysed azidolysis of the same epoxides in gas phase and in aqueous solution have been modelled at DFT level. Aliphatic epoxides (1–6)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2ede24351e8739f48bef3b16171578b8
https://doi.org/10.1007/s12039-011-0082-7
https://doi.org/10.1007/s12039-011-0082-7
Publikováno v:
Journal of Chemical Sciences. 120:225-236
Acridizinium cation (ACR) and 2,3-dimethylisoquinolinium ion (DMIQ) undergo [2 + 4+] addition with dienophiles methyl vinyl ether (MVE) and propylene (PY) and the addition takes place across the diene unit containing the cationic centre and the dieno
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::94ab18fa141a54441e9207bf9a769f21
https://doi.org/10.1007/s12039-008-0028-x
https://doi.org/10.1007/s12039-008-0028-x