Publications by authors named "David Balcells"

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tmQMg* Data Set: Excited State Properties of 74k Transition Metal Complexes.
Hannes Kneiding, David Balcells

J Chem Inf Model· November 2025

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Diving deep into zeolite space.
David Balcells

Nat Comput Sci· August 2025

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AI Approaches to Homogeneous Catalysis with Transition Metal Complexes.
Lucía Morán-González, Arron L Burnage, Ainara Nova, David Balcells

ACS Catal· June 2025

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Biphenylene Coordination and Ring-Opening by Alkali-Metal Nickelates.
Andryj M Borys, Aurore E F Denjean, Luca Vedani, David Balcells, Eva Hevia

Angew Chem Int Ed Engl· May 2025

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A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes.
Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron L Burnage, Ainara Nova, David Balcells

JACS Au· May 2025

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SMILES all around: structure to SMILES conversion for transition metal complexes.
Maria H Rasmussen, Magnus Strandgaard, Julius Seumer, Laura K Hemmingsen, Angelo Frei, David Balcells

J Cheminform· April 2025

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Metal-Dependent Mechanism of the Electrocatalytic Reduction of CO by Bipyridine Complexes Bearing Pendant Amines: A DFT Study.
Mahika Luthra, Abril C Castro, David Balcells, Kim Daasbjerg, Ainara Nova

ACS Org Inorg Au· February 2025

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AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning.
Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells

J Chem Inf Model· December 2024

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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, Unni Olsbye, Ainara Nova

Inorg Chem· December 2024

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Augmenting genetic algorithms with machine learning for inverse molecular design.
Hannes Kneiding, David Balcells

Chem Sci· September 2024

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Directional multiobjective optimization of metal complexes at the billion-system scale.
Hannes Kneiding, Ainara Nova, David Balcells

Nat Comput Sci· April 2024

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Exploring the Parameters Controlling Product Selectivity in Electrochemical CO Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes.
Wanwan Hong, Mahika Luthra, Joakim B Jakobsen, Monica R Madsen, Abril C Castro, David Balcells

ACS Catal· March 2023

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Unmasking the constitution and bonding of the proposed lithium nickelate "LiNiPh(solv)": revealing the hidden CH ligand.
Rosie J Somerville, Andryj M Borys, Marina Perez-Jimenez, Ainara Nova, David Balcells

Chem Sci· May 2022

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C-H Activation by RuCoO Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity.
Jaruwan Amtawong, Bastian Bjerkem Skjelstad, Rex C Handford, Benjamin A Suslick, David Balcells

J Am Chem Soc· August 2021

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Synthesis of Triarylmethanes via Palladium-Catalyzed Suzuki-Miyaura Reactions of Diarylmethyl Esters.
Amira H Dardir, Irene Casademont-Reig, David Balcells, Jonathan D Ellefsen, Matthew R Espinosa

Organometallics· July 2021

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tmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes.
David Balcells, Bastian Bjerkem Skjelstad

J Chem Inf Model· December 2020

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First-Principles Calculation of H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics.
Abril C Castro, David Balcells, Michal Repisky, Trygve Helgaker, Michele Cascella

Inorg Chem· December 2020

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Concerted Proton-Electron Transfer Reactivity at a Multimetallic CoO Cubane Cluster.
Jaruwan Amtawong, Bastian B Skjelstad, David Balcells, T Don Tilley

Inorg Chem· October 2020

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Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex.
Pascal Friederich, Gabriel Dos Passos Gomes, Riccardo De Bin, Alán Aspuru-Guzik, David Balcells

Chem Sci· May 2020

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Rational selection of co-catalysts for the deaminative hydrogenation of amides.
Lluís Artús Suàrez, Upul Jayarathne, David Balcells, Wesley H Bernskoetter, Nilay Hazari

Chem Sci· February 2020

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Isolation and Study of Ruthenium-Cobalt Oxo Cubanes Bearing a High-Valent, Terminal Ru-Oxo with Significant Oxyl Radical Character.
Jaruwan Amtawong, David Balcells, Jarett Wilcoxen, Rex C Handford, Naomi Biggins

J Am Chem Soc· December 2019

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Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates.
Emily L Barth, Ryan M Davis, Megan Mohadjer Beromi, Andrew G Walden, David Balcells

Organometallics· September 2019

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Influence of a "Dangling" Co(II) Ion Bound to a [MnCoO] Oxo Cubane.
Andy I Nguyen, Lucy E Darago, David Balcells, T Don Tilley

J Am Chem Soc· July 2018

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A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds.
Dimitar Y Shopov, Liam S Sharninghausen, Shashi Bhushan Sinha, Brandon Q Mercado, David Balcells

Inorg Chem· May 2018

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DFT Investigation of Suzuki-Miyaura Reactions with Aryl Sulfamates Using a Dialkylbiarylphosphine-Ligated Palladium Catalyst.
Patrick R Melvin, Ainara Nova, David Balcells, Nilay Hazari, Mats Tilset

Organometallics· September 2017

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