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XP-PCM

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2 results in Keywords: XP-PCM

Materials Science

Theoretical Studies of Furan and Thiophene Nanothreads: Structures, Cycloaddition Barriers and Activation Volumes

Bo Chen, Vincent Crespi, Roald Hoffmann

Version 2 posted 05 April 2021

612

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1

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Organic Chemistry

High-pressure reaction profiles and activation volumes of 1,3-cyclohexadiene dimerizations computed by the extreme pressure-polarizable continuum model (XP-PCM)

Bo Chen, K. N. Houk, Roberto Cammi

Version 1 posted 28 September 2021

329

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