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5 articles related to "Generalized Gradient Approximation"

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Articles

Original Research

Published on 20 Jul 2021

Optical Absorption and Reflectivity of Four 2D Materials: MoS2, MoP2, NbS2, and NbP2

in Thin Solid Films

E. Garcés
O. Salas
L. F. Magaña

Frontiers in Materials

doi 10.3389/fmats.2021.720768

6,222 views
14 citations

Original Research

Published on 07 Oct 2021

Fast and Accurate Electric Field Gradient Calculations in Molecular Solids With Density Functional Theory

in Theoretical and Computational Chemistry

Joshua D. Hartman
Amanda Mathews
James K. Harper

Frontiers in Chemistry

doi 10.3389/fchem.2021.751711

5,211 views
16 citations

Original Research

Published on 10 Nov 2022

Quantum mechanical modeling of interstellar molecules on cosmic dusts: H2O, NH3, and CO2

in Astrochemistry

Fangfang Li
Donghui Quan
Xia Zhang
Xiaohu Li
Jarken Esimbek

Frontiers in Chemistry

doi 10.3389/fchem.2022.1040703

6,318 views
2 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

8,848 views
45 citations

Original Research

Published on 28 Sep 2021

Accurate Prediction of Band Structure of FeS2: A Hard Quest of Advanced First-Principles Approaches

in Theoretical and Computational Chemistry

Min-Ye Zhang
Hong Jiang

Frontiers in Chemistry

doi 10.3389/fchem.2021.747972

7,071 views
6 citations