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Journal of Chemical Information and Modeling|October 24, 2025
tmQMg* Data Set: Excited State Properties of 74k Transition Metal ComplexesHannes Kneiding, David BalcellsChemical Science|September 19, 2024
Augmenting genetic algorithms with machine learning for inverse molecular designHannes Kneiding, David BalcellsNature Computational Science|March 30, 2024
Directional multiobjective optimization of metal complexes at the billion-system scaleHannes Kneiding, Ainara Nova, David BalcellsJournal of Chemical Information and Modeling|November 24, 2024
AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine LearningLucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, et al.Chemical Communications (Cambridge, England)|November 28, 2013
Does the metal protect the ancillary ligands? C-H strengthening and deactivation in amines and phosphines upon metal-bindingAinara Nova, David BalcellsJournal of Chemical Information and Modeling|November 9, 2020
tmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal ComplexesDavid Balcells, Bastian Bjerkem SkjelstadThe Journal of Organic Chemistry|May 24, 2003
Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxideDavid Balcells, Feliu Maseras, Agustí LledósOrganic Letters|June 18, 2004
Base-catalyzed inversion of chiral sulfur centers. A computational studyDavid Balcells, Feliu Maseras, Noureddine KhiarJournal of the American Chemical Society|March 10, 2005
Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxideDavid Balcells, Feliu Maseras, Gregori UjaqueFEBS Open Bio|June 9, 2017
Quantum chemical modeling of the reaction path of chorismate mutase based on the experimental substrate/product complexDaniel Burschowsky, Ute Krengel, Einar Uggerud, et al.Pageof 6