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periodic DFT

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3 results in Keywords: periodic DFT

Materials Chemistry

Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies

Lavanya Kumar, Sibananda Gourisankar Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis

Version 1 posted 08 September 2023

300

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Materials Science

Hypergolic Zeolitic Imidazolate Frameworks (ZIFs) as Next-Generation Solid Fuels: Unlocking the Latent Energetic Behavior of ZIFs

Tomislav Friscic, Hatem M. Titi, Mihails Arhangelskis, Dayaker Gandrath, Cristina Mottillo, Andrew Morris, Robin Rogers, Joseph Marrett, Giovanni Rachiero

Version 1 posted 30 October 2018

724

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Theoretical and Computational Chemistry

Mechanochemical interconversion reactions of halogen-bonded cocrystals inspired by theoretical calculations

Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić, Mihails Arhangelskis

Version 1 posted 05 December 2022

199

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