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4 articles related to "Density Functional Theory"

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Articles

Original Research

Published on 02 Apr 2019

Atomistic Insights Into Lubricated Tungsten/Diamond Sliding Contacts

in Tribology

Pedro A. Romero
Leonhard Mayrhofer
Pantcho Stoyanov
Rolf Merz
Michael Kopnarski
Martin Dienwiebel
Michael Moseler

Frontiers in Mechanical Engineering

doi 10.3389/fmech.2019.00006

4,937 views
6 citations

Editorial

Published on 12 Jan 2022

Editorial: Ordered and Disordered Cubic Systems: Pyrochlore to Fluorite, Now and the Horizon

in Solid State Chemistry

Gordon James Thorogood
Sarah C. Finkeldei
Maik Kurt Lang
David Simeone

Frontiers in Chemistry

doi 10.3389/fchem.2021.830330

2,778 views
2 citations

Original Research

Published on 20 Nov 2018

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

in Theoretical and Computational Chemistry

Jordi Poater
Miquel Duran
Miquel Solà

Frontiers in Chemistry

doi 10.3389/fchem.2018.00561

19,826 views
66 citations

Original Research

Published on 18 Jun 2021

Insights Into Chemical Reactions at the Beginning of the Universe: From HeH+ to H3+

in Chemical Physics and Physical Chemistry

Soumya Ranjan Dash
Tamal Das
Kumar Vanka

Frontiers in Chemistry

doi 10.3389/fchem.2021.679750

5,252 views
2 citations