Structural And Electronic Properties | List of Frontiers open access articles

Original Research

Published on 10 Oct 2022

Structural and electronic properties of the active site of [ZnFe] SulE

in Biological Modeling and Simulation

Samah Moubarak
Yvonne Rippers
Nadia Elghobashi-Meinhardt
Maria Andrea Mroginski

Frontiers in Molecular Biosciences

doi 10.3389/fmolb.2022.945415

2,852 views
1 citation

Original Research

Published on 29 Feb 2024

Structure-reactivity analysis of novel hypervalent iodine reagents in S-vinylation of thiols

in Organic Chemistry

Sayad Doobary
Ester Maria Di Tommaso
Alexandru Postole
A. Ken Inge
Berit Olofsson

Frontiers in Chemistry

doi 10.3389/fchem.2024.1376948

4,859 views
3 citations

Original Research

Published on 28 Sep 2021

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

in Quantum Materials

Muhammad Imran
Muhammad Jawwad Saif
Tahir Farooq
Javed Iqbal

Frontiers in Materials

doi 10.3389/fmats.2021.755332

5,261 views
2 citations

Original Research

Published on 16 Feb 2023

Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory

in Theoretical and Computational Chemistry

Liu-Kun Li
Yan-Qiu Ma
Kang-Ning Li
Wen-Li Xie
Bin Huang

Frontiers in Chemistry

doi 10.3389/fchem.2023.1143951

3,268 views
8 citations

Original Research

Published on 07 Feb 2019

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

in Chemical Physics and Physical Chemistry

Won June Kim
Myung Hoon Han
Sébastien Lebègue
Eok Kyun Lee
Hyungjun Kim

Frontiers in Chemistry

doi 10.3389/fchem.2019.00047

8,201 views
12 citations

Original Research

Published on 05 May 2020

Measurement and ab initio Investigation of Structural, Electronic, Optical, and Mechanical Properties of Sputtered Aluminum Nitride Thin Films

in Condensed Matter Physics

A. M. Alsaad
Qais M. Al-Bataineh
I. A. Qattan
Ahmad A. Ahmad
A. Ababneh
Zaid Albataineh
Ihsan A. Aljarrah
Ahmad Telfah

Frontiers in Physics

doi 10.3389/fphy.2020.00115

8,864 views
46 citations

Articles

Structural and electronic properties of the active site of [ZnFe] SulE

Structure-reactivity analysis of novel hypervalent iodine reagents in S-vinylation of thiols

Effects of Aromatic Thiol Capping Agents on the Structural and Electronic Properties of CdnTen (n = 6,8 and 9) Quantum Dots

Structural and electronic properties of H2, CO, CH4, NO, and NH3 adsorbed onto Al12Si12 nanocages using density functional theory

Electronic Structure and Band Alignments of Various Phases of Titania Using the Self-Consistent Hybrid Density Functional and DFT+U Methods

Measurement and ab initio Investigation of Structural, Electronic, Optical, and Mechanical Properties of Sputtered Aluminum Nitride Thin Films