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Theoretical and Computational Chemistry

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ab initio theory

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2 results in Keywords: ab initio theory

Theoretical and Computational Chemistry

Ethynamine - Ketenimine - Acetonitrile - Rearrangements: A computational Study of Flash Vacuum Pyrolysis Processes

Curt Wentrup, Didier Begue, Regis Leung-Toung

Version 1 posted 07 September 2017

1,422

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4

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Theoretical and Computational Chemistry

Ab Initio Approaches to Simulate Molecular Polaritons: Properties and Quantum Dynamics

Braden Weight, Pengfei Huo

Version 1 posted 03 October 2024

189

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1

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