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Bardi Benediktsson

3 results in Authors: Bardi Benediktsson

Theoretical and Computational Chemistry

OM-DIFF: INVERSE-DESIGN OF ORGANOMETALLIC CATALYSTS WITH GUIDED EQUIVARIANT DENOISING DIFFUSION

François Cornet, Bardi Benediktsson, Bjarke Hastrup, Mikkel N. Schmidt, Arghya Bhowmik

Version 1 posted 28 March 2024

676

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1

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Theoretical and Computational Chemistry

Genetic algorithm-based re-optimization of the Schrock catalyst for dinitrogen fixation

Magnus Strandgaard, Julius Seumer, Bardi Benediktsson, Arghya Bhowmik, Tejs Vegge, Jan H. Jensen

Version 1 posted 23 June 2023

522

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3

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Theoretical and Computational Chemistry

Materials Funnel 2.0 - Data-driven hierarchical search for exploration of vast chemical spaces

Raul Ortega Ochoa, Bardi Benediktsson, Renata Sechi, Peter Bjørn Jørgensen, Arghya Bhowmik

Version 2 posted 27 September 2023

397

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