David Balcells

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 17

Top Topics

Molecular Dynamics Simulations

Electron Transfer

Top Venues

Chemical science

Nature computational science

Inorganic chemistry

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Hannes Kneiding, Ainara Nova, David Balcells
Directional multiobjective optimization of metal complexes at the billion-system scale. Nature computational science 4 (4) (2024)
Hannes Kneiding, Ainara Nova, David Balcells
Directional multiobjective optimization of metal complexes at the billion-system scale. Nature computational science (2024)
Hannes Kneiding, David Balcells
Augmenting genetic algorithms with machine learning for inverse molecular design. Chemical science (2024)
Hannes Kneiding, Ainara Nova, David Balcells
Directional multiobjective optimization of metal complexes at the billion-system scale. Nature computational science (2024)
Hannes Kneiding, Ainara Nova, David Balcells
Directional multiobjective optimization of metal complexes at the billion-system scale. Nature computational science 4 (4) (2024)
Rosie J Somerville, Andryj M Borys, Marina Perez-Jimenez, Ainara Nova, David Balcells, Lorraine A Malaspina, Simon Grabowsky, Ernesto Carmona, Eva Hevia, Jesús Campos
Unmasking the constitution and bonding of the proposed lithium nickelate "Li 3 NiPh 3 (solv) 3 ": revealing the hidden C 6 H 4 ligand. Chemical science 13 (18) (2022)
Jaruwan Amtawong, Bastian Bjerkem Skjelstad, Rex C Handford, Benjamin A Suslick, David Balcells, T Don Tilley
C-H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity. Journal of the American Chemical Society 143 (31) (2021)
Pascal Friederich, Gabriel Dos Passos Gomes, Riccardo De Bin, Alán Aspuru-Guzik, David Balcells
Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex. Chemical science 11 (18) (2020)
David Balcells, Bastian Bjerkem Skjelstad
tmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes. Journal of chemical information and modeling 60 (12) (2020)
Abril C Castro, David Balcells, Michal Repisky, Trygve Helgaker, Michele Cascella
First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics. Inorganic chemistry 59 (23) (2020)
Jaruwan Amtawong, Bastian B Skjelstad, David Balcells, T Don Tilley
Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster. Inorganic chemistry 59 (20) (2020)
Jaruwan Amtawong, David Balcells, Jarett Wilcoxen, Rex C Handford, Naomi Biggins, Andy I Nguyen, R David Britt, T Don Tilley
Isolation and Study of Ruthenium-Cobalt Oxo Cubanes Bearing a High-Valent, Terminal RuV-Oxo with Significant Oxyl Radical Character. Journal of the American Chemical Society 141 (50) (2019)
Emily L Barth, Ryan M Davis, Megan Mohadjer Beromi, Andrew G Walden, David Balcells, Gary W Brudvig, Amira H Dardir, Nilay Hazari, Hannah M C Lant, Brandon Q Mercado, Ian L Peczak
Bis(dialkylphosphino)ferrocene-Ligated Nickel(II) Precatalysts for Suzuki-Miyaura Reactions of Aryl Carbonates. Organometallics 38 (17) (2019)
Dimitar Y Shopov, Liam S Sharninghausen, Shashi Bhushan Sinha, Brandon Q Mercado, David Balcells, Gary W Brudvig, Robert H Crabtree
A Dinuclear Iridium(V,V) Oxo-Bridged Complex Characterized Using a Bulk Electrolysis Technique for Crystallizing Highly Oxidizing Compounds. Inorganic chemistry 57 (9) (2018)
Andy I Nguyen, Lucy E Darago, David Balcells, T Don Tilley
Influence of a "Dangling" Co(II) Ion Bound to a [MnCo3O4] Oxo Cubane. Journal of the American Chemical Society 140 (29) (2018)
Laia Vilella-Arribas, Max García-Melchor, David Balcells, Agustí Lledos, José A López, Sofía Sancho, B Eva Villarroya, M Pilar Del Río, Miguel A Ciriano, Cristina Tejel
Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (22) (2017)
Laia Vilella, Ana Conde, David Balcells, M Mar Díaz-Requejo, Agustí Lledos, Pedro J Pérez
A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies. Chemical science 8 (12) (2017)