David Balcells

21PUBLICATIONS
38CO-AUTHORS
Computational chemistryTheory and design of materialsArtificial life and complex adaptive systemsMain group metal chemistryTransition metal chemistry
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Publications (21)

|Aug 13, 2026
Δ -Machine Learning for the Prediction of Metal Complex Properties.

|Oct 24, 2025
tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes.

Hannes Kneiding, David Balcells

|Jun 12, 2025
AI Approaches to Homogeneous Catalysis with Transition Metal Complexes.

Lucía Morán-González, Arron L Burnage, Ainara Nova

|Feb 10, 2025
Metal-Dependent Mechanism of the Electrocatalytic Reduction of CO2 by Bipyridine Complexes Bearing Pendant Amines: A DFT Study.

Mahika Luthra, Abril C Castro, David Balcells

|Nov 25, 2024
Copper(II)-Oxyl Formation in a Biomimetic Complex Activated by Hydrogen Peroxide: The Key Role of Trans-Bis(Hydroxo) Species.

Ning Cao, Abril C Castro, David Balcells

|Nov 24, 2024
AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning.

Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding

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Frequent Collaborators

4 joint publications

Ainara Nova

4 joint publications

T Don Tilley

3 joint publications

Hannes Kneiding

3 joint publications

Jaruwan Amtawong