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International Journal of Computational and Theoretical Chemistry

Archive

2024, Volume 12
1. Issue 1, Jun.
2023, Volume 11
1. Issue 1, Dec.
2022, Volume 10
1. Issue 2, Dec.
2. Issue 1, Jun.
2021, Volume 9
1. Issue 2, Dec.
2. Issue 1, Jun.
2020, Volume 8
1. Issue 2, Dec.
2. Issue 1, Jun.
2019, Volume 7
1. Issue 2, Dec.
2. Issue 1, Jun.
2018, Volume 6
1. Issue 2, Jun.
2. Issue 1, Mar.
2017, Volume 5
2016, Volume 4
2015, Volume 3
2014, Volume 2
2013, Volume 1
1. Issue 3, Nov.
2. Issue 2, Sep.

Volume 9, Issue 1, June 2021

Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density

James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud

Issue: Volume 9, Issue 1, June 2021

Pages: 1-6

Received: 9 February 2021

Accepted: 23 February 2021

Published: 3 March 2021

DOI: 10.11648/j.ijctc.20210901.11

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Abstract: The solid-state structures of Aluminum-Transition Metal (Al₃TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al₃Ti alloys revealed two interesting types of interactions between the atoms in the layered Al₃Ti alloy structure lattice; viz. Al-A... Show More

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The Motion of Ions Confined in a Molecular Channel

David Antony Morton-Blake

Issue: Volume 9, Issue 1, June 2021

Pages: 7-18

Received: 10 December 2020

Accepted: 18 December 2020

Published: 14 May 2021

DOI: 10.11648/j.ijctc.20210901.12

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Abstract: In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na⁺ and Cl⁻ ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na⁺ is subject to a much greater dynamic hindrance than the Cl⁻ ion. The effects of the f... Show More

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