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3 articles related to "Ab Initio Simulation"

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Articles

Original Research

Published on 30 Nov 2020

Machine Learning in Computational Surface Science and Catalysis: Case Studies on Water and Metal–Oxide Interfaces

in Chemical Physics and Physical Chemistry

Xiaoke Li
Wolfgang Paier
Joachim Paier

Frontiers in Chemistry

doi 10.3389/fchem.2020.601029

11,476 views
20 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 29 Nov 2019

First-Principles Calculation of Physical Tensors of α-Diisopropylammonium Bromide (α-DIPAB) Molecular Ferroelectric Crystal

in Computational Physics

Ahmad Alsaad
Nabil Al-Aqtash
Renat F. Sabirianov
Ahmad Ahmad
Qais M. Al-Bataineh
Issam Qattan
Zaid Albataineh

Frontiers in Physics

doi 10.3389/fphy.2019.00203

4,835 views
12 citations