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3 articles related to "Time Dependent Dft"

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Articles

Original Research

Published on 10 Apr 2019

The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study

in Chemical Physics and Physical Chemistry

Emiliano Poli
Joshua D. Elliott
Sergey K. Chulkov
Matthew B. Watkins
Gilberto Teobaldi

Frontiers in Chemistry

doi 10.3389/fchem.2019.00210

5,473 views
21 citations

Original Research

Published on 04 Sep 2020

Stability, Aromaticity, and Photophysical Behaviors of Macrocyclic Molecules: A Theoretical Analysis

in Theoretical and Computational Chemistry

Wei Wei
Wenhui Ren
Wei Jian
Baohui Xia
Hongxing Zhang
Fu-Quan Bai
Wei Li

Frontiers in Chemistry

doi 10.3389/fchem.2020.00776

3,795 views
11 citations

Original Research

Published on 19 Mar 2019

Rational Design of Low-Band Gap Star-Shaped Molecules With 2,4,6-Triphenyl-1,3,5-triazine as Core and Diketopyrrolopyrrole Derivatives as Arms for Organic Solar Cells Applications

in Chemical Physics and Physical Chemistry

Xinhao Zhang
Ruifa Jin

Frontiers in Chemistry

doi 10.3389/fchem.2019.00122

5,031 views
13 citations