David Balcells

University of Bern — Switzerland

Materials Science · Physical Sciences

37h-index5.9kcitations242works4.52yr avg
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Research Topics

Crystallization and Solubility Studies(92), X-ray Diffraction in Crystallography(92), Asymmetric Hydrogenation and Catalysis(30), Machine Learning in Materials Science(30), Organometallic Complex Synthesis and Catalysis(27)

Publications241 total

Leveraging Diamines to Unlock the Mn-MACHO Catalyst in the Reduction of CO2 to Methanol
2025
Leveraging Diamines to Unlock the Mn-MACHO Catalyst in the Reduction of CO2 to Methanol
2025
tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes
Journal of Chemical Information and Modeling·2025Open Access
Cross-coupling catalysts for inactive substrates from a three-dimensional virtual screening
Journal of Catalysis·2025Open Access
Co-intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?
ACS Catalysis·2025· 2 citedOpen Access
Diving deep into zeolite space
Nature Computational Science·2025
Cross-Coupling Catalysts for Inactive Substrates from a Three-Dimensional Virtual Screening
2025Open Access
Evolving Light Harvesting Metal Complexes with AI-Made Ligands
2025· 1 citedOpen Access
Machine Learning the Hydrogen Adsorption Capacity of Metal Organic Frameworks
2025Open Access
Impact of Metal and Active Site Configurations in HydrogenationReactions with N-Doped Graphene SingleAtom Catalysts
2025Open Access
Co-Intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?
2025· 1 citedOpen Access
AI Approaches to Homogeneous Catalysis with Transition Metal Complexes
ACS Catalysis·2025· 18 citedOpen Access
tmQMg* Dataset: Excited State Properties of 74k Transition Metal Complexes
2025Open Access
SMILES all around: structure to SMILES conversion for transition metal complexes
Journal of Cheminformatics·2025· 11 citedOpen Access
A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes
JACS Au·2025· 22 citedOpen Access
Co-Intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?
2025· 1 citedOpen Access
Biphenylene Coordination and Ring‐Opening by Alkali‐Metal Nickelates
Angewandte Chemie International Edition·2025· 4 citedOpen Access
Biphenylene Coordination and Ring‐Opening by Alkali‐Metal Nickelates
Angewandte Chemie·2025Open Access
A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes
2025Open Access
SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes
2024· 3 citedOpen Access
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Frequent Co-authors

Odile Eisenstein(16), Robert H. Crabtree(16), Ainara Nova(13), Nilay Hazari(11), Gary W. Brudvig(10), Mats Tilset(7), Feliu Maseras(6), Brandon Q. Mercado(6), Louise M. Guard(5), Christophe Raynaud(5), Agustı́ Lledós(5), Liam S. Sharninghausen(5), Patrick R. Melvin(4), Eric Clot(3), Jonathan F. Hull(3), James D. Blakemore(3), Damian P. Hruszkewycz(3), Laia Vilella(3), Gregori Ujaque(3), Karen I. Goldberg(3)