Zobrazeno 1 - 10
of 226
pro vyhledávání: '"and Amir Karton"'
Publikováno v:
Carbon Trends, Vol 15, Iss , Pp 100334- (2024)
Graphene has been used as a catalyst to reduce the energy barrier for corannulene inversion. For such a catalytic study, corannulene structures are normally assumed to already be in close proximity to graphene, either in the concave-up or concave-dow
Externí odkaz:
https://doaj.org/article/cf9c552602f84df68dde5707380d0181
Autor:
Robert J. O’Reilly, Amir Karton
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
In this study, the gas-phase homolytic P–F and P–Cl bond dissociation energies (BDEs) of a set of thirty fluorophosphine (R1R2P–F) and thirty chlorophosphine-type (R1R2P–Cl) molecules have been obtained using the high-level W2 thermochemical
Externí odkaz:
https://doaj.org/article/7dfc12f47da348459db005ab74963837
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
Autor:
Robert J. O’Reilly, Amir Karton
Publikováno v:
Molecules, Vol 28, Iss 15, p 5707 (2023)
Fluoroborane-type molecules (R1R2B–F) are of interest in synthetic chemistry, but to date, apart from a handful of small species (such as H2BF, HBF2, and BF3), little is known concerning the effect of substituents in governing the strength of the B
Externí odkaz:
https://doaj.org/article/6709dbde2700429088a70e96a0d2c552
Autor:
Alireza Aghajamali, Amir Karton
Publikováno v:
Micro and Nano Engineering, Vol 14, Iss , Pp 100105- (2022)
The isomerisation energies and thermal stabilities of the entire set of C40 fullerene isomers are investigated using molecular dynamics simulations with the recently developed machine-learning-based Gaussian Approximation Potential (GAP-20) force fie
Externí odkaz:
https://doaj.org/article/ae914306757349fc8c7e98083ddae3d8
Autor:
Amir Karton
Publikováno v:
C, Vol 9, Iss 2, p 41 (2023)
[5.5.5.5]hexaene is a [12]annulene ring with a symmetrically bound carbon atom in its center. This is the smallest hydrocarbon with a hyperbolic paraboloid shape. [5.5.5.5]hexaene and related hydrocarbons are important building blocks in organic and
Externí odkaz:
https://doaj.org/article/bc1d201978e842ff8dd45652f92a5738
Autor:
Amir Karton
Publikováno v:
Chemical Physics Impact, Vol 3, Iss , Pp 100047- (2021)
Sulfur clusters are challenging targets for high-level ab initio procedures. The heat of formation of the most common and energetically stable S8 allotrope (α-sulfur) has not been the subject of a high-level ab initio investigation. We apply the Wei
Externí odkaz:
https://doaj.org/article/a9107e2789de47fa8f6c96f1a917900f
Publikováno v:
IUCrJ, Vol 5, Iss 5, Pp 635-646 (2018)
The question of whether intermolecular interactions in crystals originate from localized atom...atom interactions or as a result of holistic molecule...molecule close packing is a matter of continuing debate. In this context, the newly introduced Rob
Externí odkaz:
https://doaj.org/article/a948a5df7765483e84707213316db72a
Autor:
Bun Chan, Amir Karton
Publikováno v:
Physical Chemistry Chemical Physics. 25:10899-10906
A thorough DFT investigation of over 800 small fullerenes reveals the ones with promising thermochemical properties for electronics applications.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::edfefa74ab6ff26ee0d9cdebefb3805a
https://doi.org/10.1039/d3cp01357j
https://doi.org/10.1039/d3cp01357j
Autor:
Amir Karton
Publikováno v:
The Journal of Physical Chemistry A. 126:8544-8555
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1301da6e9a1340704fe7050db4ed98dd
https://doi.org/10.1021/acs.jpca.2c06522
https://doi.org/10.1021/acs.jpca.2c06522