van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads-Reference-Cited by-同舟云学术

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van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads

Published:2015-01-08 Issue:9 Volume:36 Page:612-621
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Karilainen Topi¹,Cramariuc Oana¹,Kuisma Mikael¹,Tappura Kirsi²,Hukka Terttu I.³

Affiliation:

1. Department of Physics; Tampere University of Technology; Tampere Finland

2. VTT Technical Research Centre of Finland; P.O. Box 1300 FI-33101 Tampere Finland

3. Department of Chemistry and Bioengineering; Tampere University of Technology; P.O. Box 541 33101 Tampere Finland

Funder

Academy of Finland

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23834/fullpdf

Reference65 articles.

1. Covalent Fullerene Chemistry

2. An overview of fullerene chemistry

3. Supramolecular donor–acceptor hybrids of porphyrins/phthalocyanines with fullerenes/carbon nanotubes: electron transfer, sensing, switching, and catalytic applications

4. Computational analysis of the conformations of a doubly linked porphyrin–fullerene dyad

5. Molecular simulations for the conformational assessment of a porphyrin–fullerene dyad in different environments

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1. Exploring the chemical physics in tetraphenylporphyrin-N-methylfulleropyrrolidine supramolecular complex by spectroscopic investigations and quantum chemical calculations;Chemical Physics;2024-06

2. Spectroscopic and quantum chemical insights on supramolecular interaction between N-methylfulleropyrrolidine and designed porphyrins in solution;Chemical Physics Letters;2024-05

3. Switching Competition between Electron and Energy Transfers in Porphyrin–Fullerene Dyads;The Journal of Physical Chemistry B;2020-09-22

4. Light-Induced Processes in Porphyrin-Fullerene Systems;Springer Series in Chemical Physics;2019

5. libvdwxc: a library for exchange–correlation functionals in the vdW-DF family;Modelling and Simulation in Materials Science and Engineering;2017-06-07

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