Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Venkatesan S, Thimmakondu"'
Autor:
Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, Andrew L. Cooksy, Venkatesan S. Thimmakondu, William Tiznado
Publikováno v:
Chemistry, Vol 5, Iss 3, Pp 1535-1545 (2023)
This study scrutinizes the complexities of designing and exploring the potential energy surfaces of systems containing more than twenty atoms with planar tetracoordinate carbons (ptCs). To tackle this issue, we utilized an established design rule to
Externí odkaz:
https://doaj.org/article/8379e50b417d49b4921777a434e28b82
Publikováno v:
Chemistry, Vol 5, Iss 2, Pp 1113-1123 (2023)
Here, five bonds to carbon through tri-coordination are theoretically established in the global minimum energy isomers of Al3C3− anion (1a) and Al3C3 neutral (1n) for the first time. Various isomers of Al3C3−/0 are theoretically identified using
Externí odkaz:
https://doaj.org/article/9206a5a278be4c8da51afa0fc342ce80
Autor:
Shilpa Shajan, Jin-Chang Guo, Aland Sinjari, Krishnan Thirumoorthy, Venkatesan S. Thimmakondu
Publikováno v:
Chemistry, Vol 4, Iss 4, Pp 1092-1100 (2022)
Pentacoordinate carbon atoms are theoretically predicted here in a ferrocene dication derivative in the eclipsed-(1; C2v), gauche-(2; C2) and staggered-[Fe(Si2-η5-C5H2)2]2+(3; C2h) forms for the first time. Energetically, the relative energy gaps fo
Externí odkaz:
https://doaj.org/article/b07137718b504d33a864d39ab2532e41
Autor:
Shilpa Shajan, Kandasamy Thirunavukkarsu, Vijayanand Chandrasekaran, Venkatesan S. Thimmakondu, Krishnan Thirumoorthy
Publikováno v:
Atoms, Vol 12, Iss 2, p 11 (2024)
The singlet, triplet, and quintet electronic states of the FeC4H22+ system are theoretically explored using quantum chemical methods, and 39 isomers are identified in the singlet electronic state and 4 isomers in both triplet and quintet electronic s
Externí odkaz:
https://doaj.org/article/d514c13544c940d2b0c55a793b42c0ba
Autor:
Venkatesan S. Thimmakondu, Amir Karton
Publikováno v:
Molecules, Vol 28, Iss 18, p 6537 (2023)
We evaluate the accuracy of CCSD(T) and density functional theory (DFT) methods for the calculation of equilibrium rotational constants (Ae, Be, and Ce) for four experimentally detected low-lying C5H2 isomers (ethynylcyclopropenylidene (2), pentatetr
Externí odkaz:
https://doaj.org/article/223a63b40ffb4f4f870fdd5be985588e
Energetic and Spectroscopic Properties of the Low-Lying Isomers of C5H: A High-Level Ab Initio Study
Publikováno v:
Atoms, Vol 11, Iss 9, p 115 (2023)
Fourteen highly reactive isomers of C5H and their ionic counterparts have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The linear C5H (l-C5H) radical, pent-1,3-diyn-5-yliden-1-yl (1), along with i
Externí odkaz:
https://doaj.org/article/cc1ec41b7e5343a6a30b24094cf0789d
Autor:
Sayon Satpati, Tarun Roy, Sandip Giri, Anakuthil Anoop, Venkatesan S. Thimmakondu, Subhas Ghosal
Publikováno v:
Atoms, Vol 11, Iss 6, p 96 (2023)
We have theoretically investigated nine unusual isomers of the molecular formula C5H4 using coupled cluster (CC) and density functional theory (DFT) methods. These molecules possess non-classical structures consisting of two pyramidanes, three planar
Externí odkaz:
https://doaj.org/article/cad335c2c50644638065ec795baa5e88
Publikováno v:
Frontiers in Physics, Vol 10 (2022)
Recent studies postulate that the presence of polycyclic aromatic hydrocarbons (PAHs) in the interstellar medium (ISM) could have been formed through resonance-stabilized arylcarbene intermediates. However, identifying most of these reactive intermed
Externí odkaz:
https://doaj.org/article/afeb4d7f89a847df9a43b6e279e1fb0e
Autor:
Krishnan Thirumoorthy, Vijayanand Chandrasekaran, Andrew L. Cooksy, Venkatesan S. Thimmakondu
Publikováno v:
Chemistry, Vol 3, Iss 1, Pp 13-27 (2020)
Dissociation pathways of the global minimum geometry of Si2C5H2 with a planar tetracoordinate carbon (ptC) atom, 2,7-disilatricyclo[4.1.0.01,3]hept-2,4,6-trien-2,7-diyl (1), have been theoretically investigated using density functional theory and cou
Externí odkaz:
https://doaj.org/article/8f62e157419a4a3ba4b2626aec28d5e8
Publikováno v:
Molecules, Vol 28, Iss 3, p 1388 (2023)
Alzheimer’s disease (AD) is a progressive and irreversible neurodegenerative disorder that gradually leads to the state of dementia. The main features of AD include the deposition of amyloid-beta peptides (Aβ), forming senile plaques, and the deve
Externí odkaz:
https://doaj.org/article/599fe62e73b04827ae80e20a37729882