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Theoretical and Computational Chemistry

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Rolf David

3 results in Authors: Rolf David

Theoretical and Computational Chemistry

Molecular mechanisms of phosphoester bond formation in abiotic conditions with reactive neural network potentials

Zakarya Benayad, Rolf David, Guillaume Stirnemann

Version 1 posted 06 December 2023

216

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Theoretical and Computational Chemistry

The competing reaction mechanisms of peptide bond formation in water revealed by deep potential molecular dynamics and path sampling

Rolf David, Iñaki Tuñón, Damien Laage

Version 1 posted 19 March 2024

205

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1

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Theoretical and Computational Chemistry

Neural network potentials for exploring condensed phase chemical reactivity

Axel Gomez, Miguel de la Puente, Rolf David, Damien Laage

Version 2 posted 07 May 2024

524

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