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David Balcells

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University of Oslo

Norway

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Professors in Norway Professors in Catalysis Catalysis professors in Norway

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Computational modelling and design of sustainable catalysts for water oxidation

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Articles (26)

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Collaborators (9)

Jan H. Jensen

Professor of Computational Chemistry

University of Copenhagen

DENMARK

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Adrian Ehrenhofer

Research Group Leader

Technische Universität Dresden

GERMANY

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Thomas Pedersen

Director, Hylleraas Centre for Quantum Molecular Sciences

University of Oslo

NORWAY

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Ernesto Carmona

Catedrático

SPAIN

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Lucas Lang

Junior Research Group Leader

Technische Universität Berlin

GERMANY

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Riccardo De Bin

Professor

University of Oslo

NORWAY

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Gianaurelio (Giovanni) Cuniberti

Member, Principal Investigator

Technische Universität Dresden

GERMANY

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Leonardo Medrano Sandonas

Research Associate

Helmholtz-Zentrum Dresden-Rossendorf

GERMANY

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Ainara Nova

Research Professor

University of Oslo

NORWAY

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David Balcells

Research Interests

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Recent Grants

Articles (26)

Impact of metal and active site configurations in hydrogenation reactions with N-doped graphene single atom catalysts

Towards sustainable exploration of chemical spaces with machine learning

Δ‐Machine Learning for the Prediction of Metal Complex Properties

Cross-coupling catalysts for inactive substrates from a three-dimensional virtual screening

Co-intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?

Diving deep into zeolite space

AI Approaches to Homogeneous Catalysis with Transition Metal Complexes

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

Metal-Dependent Mechanism of the Electrocatalytic Reduction of CO2 by Bipyridine Complexes Bearing Pendant Amines: A DFT Study

tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes

Borrowing Hydrogen Mechanism in Amine Alkylation by Single Atom Nickel Catalysts

Directional multiobjective optimization of metal complexes at the billion-system scale

Augmenting genetic algorithms with machine learning for inverse molecular design

AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning

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

Deep learning metal complex properties with natural quantum graphs

Deep learning metal complex properties with natural quantum graphs

Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)

Concerted Cycloaddition Mechanism in the CuAAC Reaction Catalyzed by 1,8-Naphthyridine Dicopper Complexes

Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: revealing the hidden C6H4 ligand

C–H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal–Metal Cooperativity

Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki–Miyaura Reactions of Diarylmethyl Esters

Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability, and Carbon–Hydrogen Bond Activations

tmQM Dataset—Quantum Geometries and Properties of 86k Transition Metal Complexes

First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Concerted Proton–Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster

Collaborators (9)

Jan H. Jensen

Adrian Ehrenhofer

Thomas Pedersen

Ernesto Carmona

Lucas Lang

Riccardo De Bin

Gianaurelio (Giovanni) Cuniberti

Leonardo Medrano Sandonas

Ainara Nova

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