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3 results in Keywords: density functional theory (DFT)

Theoretical and Computational Chemistry

Exploring the Adsorption Mechanisms of Neurotransmitter and Amino Acid on Ti3C2-MXene Monolayer: Insights from DFT Calculations

İlkay Özdemir, Handan Arkin, Milorad Milosovic, Johannes V. Barth, ethem akturk

Version 1 posted 08 December 2023

218

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Materials Science

Advances in understanding iron/steel corrosion mechanisms using DFT and MD simulations

Lakshitha Jasin Arachchige, Chunqing Li, Feng Wang

Version 1 posted 21 August 2024

186

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Unveiling JP-10 Fuel: A DFT and NMR Study of Exo-TCD Chair and Boat Conformers

Feng Wang, Vladislav Vasilyev

Version 1 posted 01 November 2024

99

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