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892 Newest Publications about the topic fullerenes

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Theoretical Characterization of Supramolecular Complexes Formed by Fullerenes and Dimeric Porphyrins.

29-May-2018 | Pablo A. Denis, New Journal of Chemistry, 2018

We have employed the M06-2X, PBE-D3BJ and B3LYP-D3BJ methods to study the hosting of fullerenes by 15 single, dimeric and trimeric porphyrins. We found a poor correlation between the experimental association constants and the calculated free energy changes in solution. Surprisingly, the ...

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Molecular organizations of conical mesogenic fullerenes

25-May-2018 | Silvia Orlandi; Claudio Zannoni, Soft Matter, 2018

We have studied liquid crystal phases formed by fullerenes functionalized with mesogenic groups yielding a cone-shaped molecular structure. We have modelled these shuttlecock-like molecules with a set of Gay–Berne particles grafted with flexible springs to a spherical core and we have studied, ...

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Fullerene size controls the selective complexation of [11]CPP with pristine and endohedral fullerenes

24-May-2018 | I. González-Veloso; E. M. Cabaleiro-Lago; J. Rodríguez-Otero, Physical Chemistry Chemical Physics, 2018

The ability of the carbon nanoring [11]cycloparaphenylene ([11]CPP) for coordinating fullerenes has been tested using a series of hosts, including the pristine fullerenes C60, C70, C76 and C78, the clusterfullerene Sc3N@C80, monometallic endofullerenes Y@C82 and Tm@C82, and dimetallic ...

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Simple bond patterns predict the stability of Diels–Alder adducts of empty fullerenes

24-May-2018 | Paula Pla; Yang Wang; Manuel Alcamí, Chemical Communication, 2018

We present an extensive and systematic study on the regioselectivity of Diels–Alder (DA) cycloadditions to empty fullerenes, covering the whole range of cage sizes from C60 to C180. Reaction energies obtained from DFT calculations, which correlate with activation barriers, can be well reproduced ...

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On the regioselectivity of the Diels–Alder cycloaddition to C60 in high spin states

23-May-2018 | Ouissam El Bakouri; Marc Garcia-Borràs; Rosa M. Girón; Salvatore Filippone; Nazario Martín; Miquel So ..., Physical Chemistry Chemical Physics, 2018

Controlling the regioselectivity in the exohedral functionalization of fullerenes and endohedral metallofullerenes is essential to produce specific desired fullerene derivatives. In this work, using density functional theory (DFT) calculations, we show that the regioselectivity of the Diels–Alder ...

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Low-energy 3D sp2 carbons with versatile properties beyond graphite and graphene

23-May-2018 | Meng Hu; Xiao Dong; Yingju Wu; Lingyu Liu; Zhisheng Zhao; Xiang-Feng Zhou; Timothy A. Strobel; Guoying Gao; Yongjun ..., Dalton Transactions, 2018

Carbon materials with full sp2-hybridized bonding, e.g. zero-dimensional (0D) fullerenes, 1D carbon nanotubes, and 2D graphene, possess outstanding and unparalleled properties, and have unique scientific and technological importance. The theoretical design and experimental exploration of other ...

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Materials, Vol. 11, Pages 691: C60 Bioconjugation with Proteins: Towards a Palette of Carriers for All pH Ranges

27-Apr-2018 | Di Giosia, Matteo ; Valle, Francesco ; Cantelli, Andrea ; Bottoni, Andrea ; Zerbetto, Francesco ; Calvaresi, Matteo, Materials, 2018

Materials, Vol. 11, Pages 691: C60 Bioconjugation with Proteins: Towards a Palette of Carriers for All pH Ranges Materials doi: 10.3390/ma11050691 Authors: Matteo Di Giosia Francesco Valle Andrea Cantelli Andrea Bottoni Francesco Zerbetto Matteo Calvaresi The high ...

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Molecules, Vol. 23, Pages 558: Calixarenes as High Temperature Matrices for Thermally Activated Delayed Fluorescence: C70 in Dihomooxacalix[4]arene

02-Mar-2018 | Palmeira, Tiago ; Miranda, Alexandre S.; Marcos, Paula M.; Berberan-Santos, Mário N., Molecules, 2018

Molecules, Vol. 23, Pages 558: Calixarenes as High Temperature Matrices for Thermally Activated Delayed Fluorescence: C70 in Dihomooxacalix[4]arene Molecules doi: 10.3390/molecules23030558 Authors: Tiago Palmeira Alexandre Miranda Paula Marcos Mário Berberan-Santos Thermally ...

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Materials, Vol. 11, Pages 295: Carbon-Based Nanomaterials/Allotropes: A Glimpse of Their Synthesis, Properties and Some Applications

13-Feb-2018 | Nasir, Salisu ; Hussein, Mohd Zobir; Zainal, Zulkarnain ; Yusof, Nor Azah, Materials, 2018

Materials, Vol. 11, Pages 295: Carbon-Based Nanomaterials/Allotropes: A Glimpse of Their Synthesis, Properties and Some Applications Materials doi: 10.3390/ma11020295 Authors: Salisu Nasir Mohd Hussein Zulkarnain Zainal Nor Yusof Carbon in its single entity and various forms ...

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The Role of Fullerenes in The Environmental Stability of Polymer:Fullerene Solar Cells

16-Jan-2018 | Zhe Li; Jenny Nelson; Harrison Lee; James Durrant; Jason A Röhr; Andrew Telford; Mark Francis Wyatt; Beth Rice; ..., Energy & Environmental Science, 2018

Environmental stability is a common challenge for the commercialisation of low cost, encapsulation-free organic opto-electronic devices. Understanding the role of materials degradation is the key to address this challenge, but most such studies have been limited to conjugated polymers. Here we ...

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