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5 results in Authors: Ainara Nova

Theoretical and Computational Chemistry

Directional Multiobjective Optimization of Metal Complexes at the Billion-Scale with the tmQMg-L Dataset and PL-MOGA Algorithm

Hannes Kneiding, Ainara Nova, David Balcells

Version 2 posted 25 September 2023

1,526

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3

Citations

Outer-sphere CO release mechanism in the methanol to syngas reaction catalyzed by a Ru-PNP pincer complex

Jiali Liu, Raquel J. Rama, Tomás Cordero-Lanzac, Robert Franke, Ainara Nova

Version 1 posted 02 August 2024

228

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Theoretical and Computational Chemistry

A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes

Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron Burnage, Ainara Nova, Jan Halborg Jensen, David Balcells

Version 2 posted 27 January 2025

736

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Towards a complete mechanistic understanding of the CO2 hydrogenation to methanol with the Ru-MACHO catalyst

Mohamed E. A. Safy, Raquel J. Rama, Niklas F. Both, Kathrin Junge, Matthias Beller, Ainara Nova

Version 1 posted 13 May 2025

170

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Impact of Metal and Active Site Configurations in Hydrogenation Reactions with N-Doped Graphene Single Atom Catalysts

Aurore Evelyne Francine Denjean, David Balcells, Ainara Nova

Version 1 posted 10 June 2025

48

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