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5 articles related to "Time Dependent Density Functional Theory Td Dft"

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Articles

Original Research

Published on 15 Jun 2021

Optical Response of Sila-Fulleranes in Interaction With Glycoproteins for Environmental Monitoring

in Chemical Physics and Physical Chemistry

Mohammad Qasemnazhand
Farhad Khoeini
Farah Marsusi

Frontiers in Physics

doi 10.3389/fphy.2021.691034

2,313 views
6 citations

Original Research

Published on 05 Nov 2020

Theoretical Design of Dithienopicenocarbazole-Based Molecules by Molecular Engineering of Terminal Units Toward Promising Non-fullerene Acceptors

in Organic Chemistry

Jie Feng
Hongshuai Wang
Nopporn Rujisamphan
Youyong Li

Frontiers in Chemistry

doi 10.3389/fchem.2020.580252

3,902 views
13 citations

Original Research

Published on 18 Sep 2023

Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes

in Biological Modeling and Simulation

Beste Ozaydin
Carles Curutchet

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2023.1268278

2,514 views
3 citations

Original Research

Published on 05 Feb 2014

TD-DFT insight into photodissociation of the Co-C bond in coenzyme B12

in Theoretical and Computational Chemistry

Pawel Michal Kozlowski
Hui Liu
Karina Kornobis
Piotr Lodowski
Maria Jaworska

Frontiers in Chemistry

doi 10.3389/fchem.2013.00041

10,017 views
14 citations

Original Research

Published on 06 Jul 2021

Plausible Pnicogen Bonding of epi-Cinchonidine as a Chiral Scaffold in Catalysis

in Catalysis and Photocatalysis

Zakir Ullah
Kang Kim
Arramshetti Venkanna
Hye su Kim
Moon Il Kim
Mi-hyun Kim

Frontiers in Chemistry

doi 10.3389/fchem.2021.669515

4,545 views
16 citations