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Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like hexagonal bridges
M Anafcheh, R Ghafouri - Computational and Theoretical Chemistry, 2012 - Elsevier
A density functional study has been performed at B3LYP/6-31G (d) level of theory to
investigate the electronic and magnetic properties of the dumbbell-like structures of fullerene …
investigate the electronic and magnetic properties of the dumbbell-like structures of fullerene …
Applications of spin–spin couplings
K Kamieńska-Trela, J Wójcik - 2014 - books.rsc.org
In this chapter, which is devoted to applications of spin–spin couplings, the literature
published between June 2012 and May 2013 has been reviewed. The data included has …
published between June 2012 and May 2013 has been reviewed. The data included has …
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
M Anafcheh, R Ghafouri - Computational and Theoretical Chemistry, 2013 - Elsevier
We have performed comparative DFT calculations to devise some possible one-dimensional
(1D) polymers constructed from BN-substituted fullerenes, C 24 B 6 N 6 as well as C 12 B 12 …
(1D) polymers constructed from BN-substituted fullerenes, C 24 B 6 N 6 as well as C 12 B 12 …
A Computational Investigation of the Electronic Properties of Partially Hydrogenated Fullerenes C60Hn (n = 18, 20, 24, 36 and 48)
R Ghafouri, M Anafcheh - Fullerenes, Nanotubes and Carbon …, 2015 - Taylor & Francis
A DFT study is performed to investigate the electronic and magnetic properties of partially
hydrogenated fullerenes C60Hn (n= 18, 20, 24, 36, and 48) based on NMR parameters …
hydrogenated fullerenes C60Hn (n= 18, 20, 24, 36, and 48) based on NMR parameters …
Theoretical identification of the lowest energy structure of C70−n Si n , n = 1, 2, 6, 10, and 20 heterofullerenes
M Anafcheh, R Ghafouri - Structural Chemistry, 2014 - Springer
We have applied DFT calculations to devise stable atomic arrangements of C 70− n Si n
heterofullerenes with n= 1, 2, 6, 10, and 20. In general, it seems that among the considered …
heterofullerenes with n= 1, 2, 6, 10, and 20. In general, it seems that among the considered …
Theoretical and physical aspects of nuclear shielding
CJ Jameson, AC De Dios - 2014 - books.rsc.org
This chapter is a review of the literature published between June 2012 and May 2013 on
physical and theoretical aspects of nuclear magnetic shielding. Theoretical aspects include …
physical and theoretical aspects of nuclear magnetic shielding. Theoretical aspects include …
Fully and partially exohydrogenated Si80 fullerene cage: a DFT study
We have performed a density functional study to investigate electronic and magnetic
properties of fully and partially exohydrogenation in the Si 80 fullerene cage based on NMR …
properties of fully and partially exohydrogenation in the Si 80 fullerene cage based on NMR …
Exploring 11B and 15N NMR parameters of C70−2x (BN) x fullerenes (x = 3–25) in connection with local structures and curvature …
M Anafcheh, R Ghafouri - Monatshefte für Chemie-Chemical Monthly, 2014 - Springer
Density functional theory was used to investigate the 15 N and 11 B NMR parameters of
heterofullerenes C 70− 2 x (BN) x (x= 3, 6, 9, 12, 15, 17, 19, 21, 23, and 25). The geometry …
heterofullerenes C 70− 2 x (BN) x (x= 3, 6, 9, 12, 15, 17, 19, 21, 23, and 25). The geometry …
Exploring Electronic Properties of Si20-n H20-n P n Heterofullerenes (N = 1, 2, 5, and 10) Based on NMR and NBO Analysis …
M Anafcheh, R Ghafouri - Phosphorus, Sulfur, and Silicon and the …, 2014 - Taylor & Francis
Density functional theory (DFT) calculations are performed to characterize Si20-nH20-
nPnheterofullerenes (n= 1, 2, 5, and 10), and to examine the stability of encapsulated X …
nPnheterofullerenes (n= 1, 2, 5, and 10), and to examine the stability of encapsulated X …
Formation of boron nitride islands in the graphene nanoflakes: A DFT study
We have applied density functional calculations to investigate the formation of boron nitride
islands in the triangular and hexagonal graphene nanoflakes (GNFs). Based on the …
islands in the triangular and hexagonal graphene nanoflakes (GNFs). Based on the …