Special Issue "Experimental Nanosciences, Computational Chemistry, and Data Analysis"

A special issue of Nanomaterials (ISSN 2079-4991).

Deadline for manuscript submissions: 30 November 2017

Special Issue Editors

Guest Editor
Prof. Dr. Humberto González-Díaz

1 Department of Organic Chemistry II, University of the Basque Country UPV/EHU, 48940, Bizkaia, Leioa, Sarriena w/n, Spain
2 IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Bizkaia, Spain
Website1 | Website2 | E-Mail
Phone: +3494 601 3547
Fax: +3494 601 2748
Interests: computational chemistry, cheminformatics; data analysis; network science; computational materials and nanosciences
Guest Editor
Prof. Dr. Bakhtiyor Rasulev

North Dakota State University, Department of Coatings and Polymeric Materials, Fargo, USA
Website | E-Mail
Interests: cheminformatics; computational nanosciences; materials informatics
Guest Editor
Dr. Khader Shameer

Director of Bioinformatics, Data Science and Precision Medicine, Healthcare Integration Services, Philips, 2 Canal Park, Cambridge MA 02141, USA
Website | E-Mail
Interests: bioinformatics; oncology; cardiology; healthcare data science; digital health; drug discovery; precision medicine; nano-biotechnology
Guest Editor
Prof. Dr. Hrvoje Kušić

Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia
Website | E-Mail
Interests: nanomaterials; nanotechnology; environmental chemistry; statistics

Special Issue Information

Dear Colleagues,

The huge amounts of data obtained by researches worldwide in the last few years has driven the development of new computational chemistry and data sciences methods for the analysis of nanomaterials.

In this sense, the present Special Issue focuses on experimental methods for the acquisition of data in nanotechnology, as well as on the development of computational methods for the posterior analysis of this data. Fields of interest include, but are not limited to, experimental methods for data acquisition on nanotechnology, nanotoxicology, chemistry of materials, along with chemometrics, computational chemistry, QSAR/QSPR models, data analysis, machine learning, database development, software design, and other computational methods for the analysis of recorded experimental data. Accepted papers will be published in the journal Nanomaterials, which is an open access publication journal of MDPI in the field of Molecular and Biomedical Sciences (http://www.mdpi.com/journal/nanomaterials). The Special Issue also includes full versions of proceedings published in MOL2NET International Conference Series on Multidisciplinary Sciences, 2016 (closed) and 2017 (open), with an official website on the SciForum platform: http://sciforum.net/conferences/mol2net.

Prof. Dr. Humberto González-Díaz
Prof. Bakhtiyor Rasulev
Dr. Khader Shameer
Prof. Hrvoje Kušić
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1200 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • nanomaterials characterization
  • experimental nanotoxicology
  • computational materials science
  • computational nanoscience
  • quantum-chemical study of new materials
  • quantum-chemical study of new catalysts
  • nano-QSAR models for biological activity of nanoparticles
  • nano-QSTR models for toxicity and ADME properties of nanoparticles
  • machine learning in cheminformatics and materials informatics
  • computational methods in risk assessment of nanomaterials
  • data mining in nanosciences

Published Papers (1 paper)

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Open AccessArticle Effects of Various Surfactants on the Dispersion of MWCNTs–OH in Aqueous Solution
Nanomaterials 2017, 7(9), 262; doi:10.3390/nano7090262
Received: 16 July 2017 / Revised: 23 August 2017 / Accepted: 30 August 2017 / Published: 6 September 2017
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Dispersion of carbon nanotubes (CNTs) is a challenge for their application in the resulting matrixes. The present study conducted a comparison investigation of the effect of four surfactants: Alkylphenol polyoxyethylene ether (APEO), Silane modified polycarboxylate (Silane-PCE), I-Cationic polycarboxylate (I-C-PCE), and II-Cationic polycarboxylate (II-C-PCE)
[...] Read more.
Dispersion of carbon nanotubes (CNTs) is a challenge for their application in the resulting matrixes. The present study conducted a comparison investigation of the effect of four surfactants: Alkylphenol polyoxyethylene ether (APEO), Silane modified polycarboxylate (Silane-PCE), I-Cationic polycarboxylate (I-C-PCE), and II-Cationic polycarboxylate (II-C-PCE) on the dispersion of hydroxyl functionalized multi-walled carbon nanotubes (MWCNTs–OH). Among the four surfactants, APEO and II-C-PCE provide the best and the worst dispersion effect of CNTs in water, respectively. Dispersion effect of MWCNTs–OH has been characterized by optical microscope (OM), field emission-scanning electron microscope (FE-SEM), and Ultraviolet–visible spectroscopy (UV–Vis).The OM images are well consistent with the UV–Vis results. Based on the chemical molecular structures of the four surfactants, the mechanism of MWCNTs–OH dispersion in water was investigated. For each kind of surfactant, an optimum surfactant/MWCNTs–OH ratio has been determined. This ratio showed a significant influence on the dispersion of MWCNTs–OH. Surfactant concentration higher or lower than this value can weaken the dispersion quality of MWCNTs–OH. Full article
(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)

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