Thijs Stuyver

36PUBLICATIONS
40CO-AUTHORS
Theory and design of materialsDeep learningComputational chemistryChemical thermodynamics and energeticsCatalysis and mechanisms of reactions
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Publications (36)

|Jul 07, 2026
Reaction Enumeration Based on NBO-Informed Molecular Graphs.

|May 15, 2026
Leveraging Chemical Hidden-Space Representations Effectively in Bayesian Optimization for Experiment Design through Dimension-Aware Hyperpriors.

|Apr 18, 2026
The Future of Foundation Machine Learning Potentials and DFT in Homogeneous Catalysis: Competition or Synergy?

|Apr 08, 2026
Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Ashima Bajaj, Farnaz Heidar-Zadeh, Thijs Stuyver

|Sep 11, 2025
CYCLO70: A New Challenging Pericyclic Benchmarking Set for Kinetics and Thermochemistry Evaluation.

Javier E Alfonso-Ramos, Carlo Adamo, Éric Brémond

|Feb 02, 2025
Improving the Reliability of, and Confidence in, DFT Functional Benchmarking through Active Learning.

Javier E Alfonso-Ramos, Carlo Adamo, Éric Brémond

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Frequent Collaborators

15 joint publications

Sason Shaik

4 joint publications

Frank De Proft

3 joint publications

Kshatresh Dutta Dubey

3 joint publications

David Danovich