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minimum energy path

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2 results in Keywords: minimum energy path

Theoretical and Computational Chemistry

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Inter-Atomic Distances

Olli-Pekka Koistinen, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson

Version 2 posted 22 October 2019

1,541

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Theoretical and Computational Chemistry

Exploration of Biochemical Reactivity with a QM/MM Growing String Method

Neil McFarlane, Jeremy Harvey

Version 2 posted 28 November 2023

291

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