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5 results in Keywords: enhanced sampling

A Bulk Phase Transformation Drives Ammonia Synthesis on Barium Hydride

Axel Tosello Gardini, Umberto Raucci, Michele Parrinello

Version 1 posted 28 June 2024

453

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Physical Chemistry

Machine Learning Nucleation Collective Variables with Graph Neural Networks

Florian Dietrich, Xavier Rosas Advincula, Gianpaolo Gobbo, Michael Bellucci, Matteo Salvalaglio

Version 3 posted 06 October 2023

1,011

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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

565

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Correlating Enzymatic Reactivity for Different Substrates using Transferable Data-Driven Collective Variables

Sudip Das, Umberto Raucci, Rui P.P. Neves, Maria J. Ramos, Michele Parrinello

Version 1 posted 03 June 2024

401

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1

Citations

Chemical Engineering and Industrial Chemistry

Unveiling solvent effects on β-scissions through Metadynamics and Mean Force Integration

Francesco Serse, Antoniu Bjola, Matteo Salvalaglio, Matteo Pelucchi

Version 1 posted 10 April 2024

349

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1

Citations