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Theoretical and Computational Chemistry

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Bill Poirier

3 results in Authors: Bill Poirier

Theoretical and Computational Chemistry

Development of Parallel On-the-Fly Crystal Algorithm for Reaction Discovery in Large and Complex Molecular Systems

Ankit Pandey, Gustavo J. Costa, Alam Mushfiq, Bill Poirier, Ruibin Liang

Version 3 posted 16 April 2025

254

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Theoretical and Computational Chemistry

“On-the-fly” Crystal: How to reliably and automatically characterize and construct potential energy surfaces

Mahdi Aarabi, Ankit Pandey, Bill Poirier

Version 1 posted 04 October 2023

216

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Theoretical and Computational Chemistry

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories

Lucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano

Version 2 posted 06 February 2024

408

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