Structural, electronic, and thermodynamic properties of TiO 2 /organic clusters: performance of DFTB method with different parameter sets-Reference-Cited by-同舟云学术

Structural, electronic, and thermodynamic properties of TiO 2 /organic clusters: performance of DFTB method with different parameter sets

Published:2020-09-09 Issue:2 Volume:121 Page:
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Naumov Vladimir S.¹²^ORCID,Loginova Anastasiia S.¹,Avdoshin Alexander A.¹,Ignatov Stanislav K.¹^ORCID,Mayorov Alexey V.³⁴,Aradi Bálint²,Frauenheim Thomas²

Affiliation:

1. Department of Chemistry and Research Institute of Chemistry N.I. Lobachevsky State University of Nizhny Novgorod Nizhny Novgorod Russia

2. Bremen Center for Computational Material Studies University of Bremen Bremen Germany

3. Mass Spectrometry Data Center National Institute of Standards and Technologies Gaithersburg Maryland USA

4. A. A. Kharkevich Institute for Information Transmission Problems Russian Academy of Sciences Moscow Russia

Funder

Deutscher Akademischer Austauschdienst

Russian Foundation for Basic Research

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.26427

Reference69 articles.

1. Charge Distribution between UV-Irradiated TiO2 and Gold Nanoparticles: Determination of Shift in the Fermi Level

2. Brookite Formation in TiO2Ag Nanocomposites and Visible-Light-Induced Templated Growth of Ag Nanostructures in TiO2

3. A novel TiO2 composite for photocatalytic wastewater treatment

4. Probing the Electronic Structure and Band Gap Evolution of Titanium Oxide Clusters (TiO2)n- (n = 1−10) Using Photoelectron Spectroscopy

5. Real-Time TD-DFT Simulations in Dye Sensitized Solar Cells: The Electronic Absorption Spectrum of Alizarin Supported on TiO2 Nanoclusters

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