Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C60 fullerene using Nano-QSPR

Piotr Urbaszek, Agnieszka Gajewicz, Celina Sikorska, Maciej Haranczyk and Tomasz Puzyn

Beilstein J. Nanotechnol. 2017, 8, 752–761. doi:10.3762/bjnano.8.78

Supporting Information

Supporting Information File 1: Adsorption of dibenzo-p-dioxins on the surface of C60 fullerenes and calculations and QSPR predictions of the influence of halogenation.
Details about the molecular descriptor calculation method, the usage of the Kennard–Stone algorithm, and quantum mechanical calculations can be found in this file. Also, details about the development of the Nano-QSPR model and its statistical characterization are described. Predicted adsorption energies for all chlorinated and/or brominated dibenzo-p-dioxin congeners are provided for training and validation sets and for the prediction set.
Format: PDF Size: 2.2 MB Download

Presentation Graphic

Picture with graphical abstract, title and authors for social media postings and presentations.

Format: PNG Size: 566.6 KB Download
Back To Article

Latest Articles

Microfluidics as tool to prepare size-tunable PLGA nanoparticles with high curcumin encapsulation for efficient mucus penetration

  1. Nashrawan Lababidi,
  2. Valentin Sigal,
  3. Aljoscha Koenneke,
  4. Konrad Schwarzkopf,
  5. Andreas Manz and
  6. Marc Schneider
  • Full Research Paper
  • Published 19 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2280–2293, doi:10.3762/bjnano.10.220

Adsorption and desorption of self-assembled L-cysteine monolayers on nanoporous gold monitored by in situ resistometry

  1. Elisabeth Hengge,
  2. Eva-Maria Steyskal,
  3. Rupert Bachler,
  4. Alexander Dennig,
  5. Bernd Nidetzky and
  6. Roland Würschum
  • Letter
  • Published 18 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2275–2279, doi:10.3762/bjnano.10.219

Beilstein J. Nanotechnol. 2019, 10, 2261–2274, doi:10.3762/bjnano.10.218

Design and facile synthesis of defect-rich C-MoS2/rGO nanosheets for enhanced lithium–sulfur battery performance

  1. Chengxiang Tian,
  2. Juwei Wu,
  3. Zheng Ma,
  4. Bo Li,
  5. Pengcheng Li,
  6. Xiaotao Zu and
  7. Xia Xiang
  • Full Research Paper
  • Published 14 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2251–2260, doi:10.3762/bjnano.10.217

Nontoxic pyrite iron sulfide nanocrystals as second electron acceptor in PTB7:PC71BM-based organic photovoltaic cells

  1. Olivia Amargós-Reyes,
  2. José-Luis Maldonado,
  3. Omar Martínez-Alvarez,
  4. María-Elena Nicho,
  5. José Santos-Cruz,
  6. Juan Nicasio-Collazo,
  7. Irving Caballero-Quintana and
  8. Concepción Arenas-Arrocena
  • Full Research Paper
  • Published 14 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2238–2250, doi:10.3762/bjnano.10.216

A novel all-fiber-based LiFePO4/Li4Ti5O12 battery with self-standing nanofiber membrane electrodes

  1. Li-li Chen,
  2. Hua Yang,
  3. Mao-xiang Jing,
  4. Chong Han,
  5. Fei Chen,
  6. Xin-yu Hu,
  7. Wei-yong Yuan,
  8. Shan-shan Yao and
  9. Xiang-qian Shen
  • Full Research Paper
  • Published 13 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2229–2237, doi:10.3762/bjnano.10.215

Targeted therapeutic effect against the breast cancer cell line MCF-7 with a CuFe2O4/silica/cisplatin nanocomposite formulation

  1. B. Rabindran Jermy,
  2. Vijaya Ravinayagam,
  3. Widyan A. Alamoudi,
  4. Dana Almohazey,
  5. Hatim Dafalla,
  6. Lina Hussain Allehaibi,
  7. Abdulhadi Baykal,
  8. Muhammet S. Toprak and
  9. Thirunavukkarasu Somanathan
  • Full Research Paper
  • Published 12 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2217–2228, doi:10.3762/bjnano.10.214

Ultrathin Ni1−xCoxS2 nanoflakes as high energy density electrode materials for asymmetric supercapacitors

  1. Xiaoxiang Wang,
  2. Teng Wang,
  3. Rusen Zhou,
  4. Lijuan Fan,
  5. Shengli Zhang,
  6. Feng Yu,
  7. Tuquabo Tesfamichael,
  8. Liwei Su and
  9. Hongxia Wang
  • Full Research Paper
  • Published 11 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2207–2216, doi:10.3762/bjnano.10.213

  • Full Research Paper
  • Published 07 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2192–2206, doi:10.3762/bjnano.10.212

  • Full Research Paper
  • Published 06 Nov 2019

Beilstein J. Nanotechnol. 2019, 10, 2182–2191, doi:10.3762/bjnano.10.211

Latest Thematic Issues

Carbon-based nanomaterials for energy applications

Jörg J. Schneider and Bastian J. M. Etzold

2018 Show Issue

Advanced atomic force microscopy II

Milica Todorovic, Mehmet Z. Baykara and Thilo Glatzel

New Call Show Issue

Low-dimensional materials and systems

Sumeet Walia and Jianzhen Ou

2018 Show Issue

Advanced hybrid nanomaterials

Andreas Taubert, Fabrice Leroux, Pierre Rabu and Verónica de Zea Bermudez

2018 Show Issue

Chemical thin coating methods for functional nanomaterials

Mariona Coll, Julien Bachmann and David C. Cameron

2018 Show Issue

Keep Informed

RSS Feed

Subscribe to our Latest Articles RSS Feed.


Follow the Beilstein-Institut


Twitter: @BeilsteinInst