Results 161 to 170 of about 28,553 (218)
Electronic and geometric structure of C72
Zeitschrift für Physik D Atoms, Molecules and Clusters, 1993 Semi-empirical (MNDO) and ab-initio Hartree-Fock (3-21G) calculations on the structure and stability of C72 are reported. Though never isolated experimentally, C72 has been previously suggested to be a particularly stable fullerene based on simple Huckel molecular orbital ideas.
Krishnan Raghavachari
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C72. Peripartum Cardiomyopathy: “Comparison in Management of Two Cases”
European Heart Journal Supplements, 2021 Abstract Background Peripartum cardiomyopathy (PPCM) is a pregnancy related cardiomyopathy that associated with high morbidity, mortality, also high probability of partial and often full recovery. The management of PPCM remains challenging.
W Widyastuti +2 more
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Mg@C72 MNDO/d evaluation of the isomeric composition
Journal of Molecular Graphics and Modelling, 2001 Temperature development of the relative stabilities of isomers of Mg@C72 (which has not yet been isolated) is computed using the recently introduced MNDO/d method. Four isomers originally considered for the Ca@C72 case are treated: one isolated-pentagon-rule (IPR) structure, two structures with a pair of adjacent pentagons, and one cage with a heptagon.
Zdeněk Slanina +7 more
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Structure, bonding, and energetics of C72− isomers
The Journal of Chemical Physics, 1998 Several isomers of C72− were studied with electron correlation methods and augmented, correlation-consistent basis sets. All are thermodynamically stable with respect to dissociation into C5− and C2− anions. Isomerization energies are less than 5 kcal/mol at the highest level of theory.
O. Dolgounitcheva +2 more
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Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy
Journal of Molecular Graphics and Modelling, 2022The stabilization of non-IPR fullerenes for their isolation and characterization is an area of recent interest. In the present study, we have explored the stabilization techniques of C72 isomers via endo and exo-modifications and finally approached dual modification.
Soumadip, Banerjee +3 more
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c72, VI.1.4.2 Imides with additional anions (Cl-, Br-, ...)
, 2005 W. Pies, A. Weiss
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ECS Meeting Abstracts, 2017 A novel Pr-based mono-metallofullerene derivative, Pr@C72(C6H3Cl2), was successfully prepared and isolated and its molecular structure was verified as Pr@C2(10612)-C72(C6H3Cl2) by combined UV-visible-near-infrared absorption spectroscopy and quantum mechanics characterization, as well as a comparison with the structurally characterized analogue La ...
Yanli Zhao, Haitao Yu, Yongfu Lian
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The geometry of large fullerene cages: C72 to C102
The Journal of Chemical Physics, 1993 Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight-binding molecular-dynamics method for energy optimization, the ground-state structure of every even-numbered carbon fullerene from C72 to C102 is determined.
BL Zhang +4 more
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Geometric and electronic structures of new endohedral fullerenes: Eu@C72
Journal of Molecular Modeling, 2008 The geometric and electronic structures of rare earth metallofullerenes Eu@C72 were investigated using density functional theory (DFT) within a generalized gradient approximation (GGA). The geometric optimization revealed that the most favorable endohedral site for Eu is off-center along the C2 axis on the sigma(v) plane pointing to the (5, 5) bond at ...
Mei Chi +6 more
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