Results 151 to 160 of about 28,527 (208)

Unveiling electronic and remarkable non-linear optical properties of boron-nitrogen carbazole-based compounds <i>via</i> modification of π-linker and donor units: a DFT study. [PDF]

RSC Adv
Jamal S, Raza N, Khalid M, Braga AAC.
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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 ...
Hongbaio Dong
exaly   +3 more sources

Structural and electronic studies of metal carbide clusterfullerene Sc2C2@Cs–C72

Nanoscale, 2013
We present a metal carbide clusterfullerene Sc2C2@Cs(10528)-C72, whose structure has been baffling for many years. A motional endohedral Sc2C2 cluster, special molecule geometry and electronic structure were found in Sc2C2@Cs(10528)-C72. The paramagnetic Sc2C2@Cs-C72 anion radical was successfully prepared by a chemical reduction method and hyperfine ...
Yongqiang Feng, Tai-Shan Wang, Lai Feng
exaly   +3 more sources

Isolation and Characterization of a New Isomer of Ca@C72

Chemistry Letters, 2004
Abstract We isolated a new (second) isomer of Ca@C72. As a result of this discovery, it was confirmed that at least one of the two Ca@C72 isomers has a C72 cage that does not satisfy the so-called isolated pentagon rule (IPR), because C72 has only one IPR cage structure.
Takafumi Ichikawa, Takeshi Kodama, Shinzo Suzuki, Ryosuke Fujii, Hiroyuki Nishikawa, Isao Ikemoto, Koichi Kikuchi, Yohji Achiba   +7 more
exaly   +2 more sources

Dual modification to stabilize Non-IPR C72 fullerene: A new theoretical strategy

Journal of Molecular Graphics and Modelling, 2022
The 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, Tamalika, Ash, Tanay, Debnath, Abhijit K, Das   +3 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.
Z, Slanina, X, Zhao, X, Grabuleda, M, Ozawa, F, Uhlík, P, Ivanov, K, Kobayashi, S, Nagase   +7 more
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C72 POSTERIOR WALL CHARACTERIZATION IN PATIENTS AFFECTED BY ATRIAL FIBRILLATION

European Heart Journal Supplements, 2023
Abstract Background Several clinical data in humans demonstrate that atrial fibrillation (AF) dominant frequencies and rotors are mostly localized on the posterior wall (PW), but the correlation among these phenomena and abnormal conduction properties during sinus (SR) and paced rhythm (PR) has never ...
S Valcher, G Benedetta, S Kamil, A Latini, S Pagani, B Vincenzo, G Del Monaco, A Taormina, P Galimberti, L Poggio, C Ceriotti, A Frontera   +11 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, V. G. Zakrzewski, J. V. Ortiz   +2 more
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Experimental and Theoretical Investigation on the Molecular Structures of  Pr@C72, Pr2@C72  and and Their Functionalized Adducts

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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Bis-adduct of Non-IPR La@C72

ECS Meeting Abstracts, 2008
Abstract not Available.
Tsuyoshi Ito, Hidefumi Nikawa, Midori O. Ishitsuka, Takahiro Tsuchiya, T. Akasaka, Zdenek Slanina, Nomi Mizorogi, Shigeru Nagase   +7 more
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