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4 articles related to "Ab Initio Simulations"

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Articles

Original Research

Published on 15 Mar 2022

Optical Properties of Gold After Intense Short-Pulse Excitations

in Condensed Matter Physics

P. D. Ndione
D. O. Gericke
B. Rethfeld

Frontiers in Physics

doi 10.3389/fphy.2022.856817

5,772 views
7 citations

Original Research

Published on 10 Nov 2020

Subtle Variations of the Electronic Structure and Mechanical Properties of High Entropy Alloys With 50% Carbon Composites

in Computational Materials Science

Saro San
Wai-Yim Ching

Frontiers in Materials

doi 10.3389/fmats.2020.575262

5,037 views
10 citations

Original Research

Published on 01 Nov 2022

Simulation of XRD, Raman and IR spectrum for phase identification in doped HfO2 and ZrO2

in Nanoelectronics

Alfred Kersch
Richard Ganser
Maximilian Trien

Frontiers in Nanotechnology

doi 10.3389/fnano.2022.1026286

6,401 views
18 citations

Hypothesis and Theory

Published on 25 Jul 2023

Generating synthetic multidimensional molecular time series data for machine learning: considerations

in Multiscale Mechanistic Modeling

Gary An
Chase Cockrell

Frontiers in Systems Biology

doi 10.3389/fsysb.2023.1188009

5,118 views
13 citations