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4 articles related to "Electronic Structure Calculations"

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Articles

Review

Published on 13 Mar 2019

The Basics of Electronic Structure Theory for Periodic Systems

in Theoretical and Computational Chemistry

Peter Kratzer
Jörg Neugebauer

Frontiers in Chemistry

doi 10.3389/fchem.2019.00106

62,429 views
97 citations

Original Research

Published on 14 May 2019

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

in Chemical Physics and Physical Chemistry

Marzio Rosi
Dimitris Skouteris
Nadia Balucani
Caterina Nappi
Noelia Faginas Lago
Leonardo Pacifici
Stefano Falcinelli
Domenico Stranges

Frontiers in Chemistry

doi 10.3389/fchem.2019.00326

5,300 views
14 citations

Original Research

Published on 03 Sep 2024

Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT

in Computational Materials Science

Mohamed Karouchi
Abdelkebir Ejjabli
Omar Bajjou
Jamal Guerroum
Mohamed Al-Hattab
Mohamed A. Basyooni-M. Kabatas
Khalid Rahmani
Youssef Lachtioui

Frontiers in Materials

doi 10.3389/fmats.2024.1448400

5,990 views
29 citations

Original Research

Published on 14 Jan 2019

Catalyst-Inspired Charge Carriers for High Energy Density Redox Flow Batteries

in Chemical Physics and Physical Chemistry

Ivan A. Popov
Benjamin L. Davis
Rangachary Mukundan
Enrique R. Batista
Ping Yang

Frontiers in Physics

doi 10.3389/fphy.2018.00141

4,151 views
11 citations