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ab initio

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2 results in Keywords: ab initio

Theoretical and Computational Chemistry

Investigating Cavity Quantum Electrodynamics-Enabled Endo/Exo- Selectivities in a Diels-Alder Reaction

Jialong Wang, Braden Weight, Pengfei Huo

Version 3 posted 27 June 2024

283

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Theoretical and Computational Chemistry

Simulation Reveals the Environment-dependent Conformational Switching of Macrocycles

Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg

Version 1 posted 14 June 2022

447

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