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Density functional calculations

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3 results in Keywords: Density functional calculations

Theoretical and Computational Chemistry

Mechanistic Insights into Cyclodipeptide Formation by Cyclodipeptide Synthases: A Preliminary Exploration on Pathways and Catalytic Residues

Akshita Goel, Indu Negi, Ankur Ganesh Pandey, John Trant, Purshotam Sharma

Version 1 posted 05 July 2024

90

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Earth, Space, and Environmental Chemistry

Shedding light on the enigmatic TcO2·xH2O structure with density functional theory and EXAFS spectroscopy

Augusto F. Oliveira, Agnieszka Kuc, Thomas Heine, Ulrich Abram, Andreas C. Scheinost

Version 1 posted 08 July 2022

147

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Theoretical and Computational Chemistry

Origin of Catalysis and Regioselectivity of Lewis Acid-Catalyzed Diels-Alder Reactions with Tropone

Eveline Tiekink, Pascal Vermeeren, Trevor A. Hamlin

Version 1 posted 09 March 2023

240

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