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3 results in Keywords: Periodic DFT calculations

Theoretical and Computational Chemistry

Ab Initio Prediction of Metal-Organic Framework Structures

James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris

Version 2 posted 10 June 2019

1,316

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Inorganic Chemistry

Decisive Role of Spin-States and Spin-Coupling in Dictating Selective O2 Adsorption in Chromium(II) Metal-Organic Framework

Gopalan Rajaraman, Reshma Jose, Srinivasu Kancharlapalli, Tapan Ghanty, Sourav Pal

Version 1 posted 25 June 2021

442

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Theoretical and Computational Chemistry

Predicting Spin States of Iron Porphyrins with DFT Methods Including Crystal Packing Effects and Thermodynamic Corrections

Version 2 posted 29 March 2024

311

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