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Title: Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts

Abstract

The human health and environmental risk assessment of engineered nanomaterials (NPs) is nowadays of high interest.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [4]; ORCiD logo [1]
  1. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, 80-308 Gdansk, Poland
  2. Department of Environmental Analytics, Faculty of Chemistry, University of Gdansk, 80-308 Gdansk, Poland
  3. Department of Coatings and Polymeric Materials, North Dakota State University, Fargo, USA
  4. Department of Environmental Technology, Faculty of Chemistry, University of Gdansk, 80-308 Gdansk, Poland
  5. Center for Environmental Risk Research, National Institute for Environmental Studies, Tsukuba, Japan
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1434091
Grant/Contract Number:  
SC0001717
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Environmental Science: Nano
Additional Journal Information:
Journal Name: Environmental Science: Nano Journal Volume: 5 Journal Issue: 5; Journal ID: ISSN 2051-8153
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Mikolajczyk, Alicja, Gajewicz, Agnieszka, Mulkiewicz, Ewa, Rasulev, Bakhtiyor, Marchelek, Martyna, Diak, Magdalena, Hirano, Seishiro, Zaleska-Medynska, Adriana, and Puzyn, Tomasz. Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts. United Kingdom: N. p., 2018. Web. doi:10.1039/C8EN00085A.
Mikolajczyk, Alicja, Gajewicz, Agnieszka, Mulkiewicz, Ewa, Rasulev, Bakhtiyor, Marchelek, Martyna, Diak, Magdalena, Hirano, Seishiro, Zaleska-Medynska, Adriana, & Puzyn, Tomasz. Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts. United Kingdom. doi:10.1039/C8EN00085A.
Mikolajczyk, Alicja, Gajewicz, Agnieszka, Mulkiewicz, Ewa, Rasulev, Bakhtiyor, Marchelek, Martyna, Diak, Magdalena, Hirano, Seishiro, Zaleska-Medynska, Adriana, and Puzyn, Tomasz. Mon . "Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts". United Kingdom. doi:10.1039/C8EN00085A.
@article{osti_1434091,
title = {Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts},
author = {Mikolajczyk, Alicja and Gajewicz, Agnieszka and Mulkiewicz, Ewa and Rasulev, Bakhtiyor and Marchelek, Martyna and Diak, Magdalena and Hirano, Seishiro and Zaleska-Medynska, Adriana and Puzyn, Tomasz},
abstractNote = {The human health and environmental risk assessment of engineered nanomaterials (NPs) is nowadays of high interest.},
doi = {10.1039/C8EN00085A},
journal = {Environmental Science: Nano},
number = 5,
volume = 5,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 7, 2019
Publisher's Accepted Manuscript

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996