P U B L I C A T I O N S
2 0 2 6
183 Leveraging Diamines to Unlock the Mn-MACHO Catalyst in the Reduction of CO2 to Methanol
M. E. A. Safy, R. J. Rama, N. F. Both, D. Balcells, K. Junge, M. Beller, A. Nova
Angew. Chem., Int. Ed., 2026, 65, e24012
182 A path-based boosting algorithm for exploring transition metal compounds
C. Meggio, J. Pensar, D. Balcells, R. De Bin
Statistical Modelling, 2026, 1471082X251407458
181 Covalent bonding and extreme shielding in xenon–icosagen fluoride cations
E. Cerpa, J. A. Guerrero-Cruz, G. Merino, J. O. C. Jimenez-Halla, A. C. Castro
Phys. Chem. Chem. Phys., 2026, 28, 271-279
180 tmQM-RDF Dataset: A Knowledge Graph Representing Transition Metal Complexes
L. Cibinel, T. Linjordet, J. Pensar, D. Balcells, R. De Bin, B. Ell
J. Chem. Inf. Model., 2026, 66, 7524
179 Impact of Metal and Active Site Configurations in Hydrogenation Reactions with N-Doped Graphene Single Atom Catalysts
A. E. F. Denjean, D. Balcells, A. Nova
J. Mater. Chem. A, 2026, 14, 6885
2 0 2 5
178 Co-Intelligent Design of Catalysis Research with Large Language Models: Hype or Reality?
D. Balcells
ACS Catal., 2025, 15, 16412
177 Evolving Light Harvesting Metal Complexes with AI-Made Ligands
A. Pita-Milleiro, M. Strandgaard, T. Linjordet, H. Kneiding, D. Balcells
ChemRxiv, 2025, DOI: 10.26434/chemrxiv-2025-23zrk
176 Kinetic Modeling of the Ru-MACHO-Catalyzed CO2 Hydrogenation to Methanol
M. E. A. Safy, R. J. Rama, N. F. Both, K. Junge, M. Beller, A. Nova
ChemCatChem, 2025, 17, e00883
175 Palladium-Catalyzed Ethylene Methoxycarbonylation Using Bidentate Phosphines: How the Stereochemistry of the Ligand Affects the Catalyst's Activity
J. Liu, H. Neumann, R. Sang, M. E. A. Safy, R. J. Rama, A. Nova, M. Beller, H. Jiao, R. Franke
Chem. Eur. J., 2025, 31, e202500476
174 Cross-Coupling Catalysts for Inactive Substrates from a Three-Dimensional Virtual Screening
A. L. Burnage, H. Kneiding, A. Nova, D. Balcells
J. Catal., 2025, 452, 116446
173 Biphenylene Coordination and Ring-Opening by Alkali-Metal Nickelates
A. M. Borys, A. E. F. Denjean, L. Vedani, D. Balcells, E. Hevia
Angew. Chem., Int. Ed., 2025, 64, e202501995
172 Harnessing Oxidation‐State Control In Cu‐Based Mixed‐Linker UiO‐67 Towards Selective Catalysis For Oxygenation Reactions
B. Centrella, R. C. S. Pupo, M. A. Rasheed, S. Nejrotti, B. Garetto, V. Finelli, N. Cao, M. Bonomo, C. Barolo, E. Borfecchia, M. Signorile, S. Bertinetti, P. Á. Szilágyi, A. Nova, U. Olsbye, S. Bordiga
ChemSusChem, 2025, e202500149
171 A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes
M. Strandgaard, T. Linjordet, H. Kneiding, A. Burnage, A. Nova, J. H. Jensen, D. Balcells
JACS Au, 2025, 5, 2294
170 Outer-Sphere CO Release Mechanism in the Methanol-to-Syngas Reaction Catalyzed by a Ru-PNP Pincer Complex
J. Liu, R. J. Rama, T. Cordero-Lanzac, M. E. A. Safy, R. Franke, A. Nova
ACS Catal., 2025, 15, 5113
169 AI Approaches to Homogeneous Catalysis with Transition Metal Complexes
L. Morán-González, A. Burnage, A. Nova, D. Balcells
ACS Catal., 2025, 15, 9089
168 tmQMg* Dataset: Excited State Properties of 74k Transition Metal Complexes
H. Kneiding, D. Balcells
J. Chem. Inf. Model., 2025, 65, 11766
167 Pinpointing Cu-Coordination Motifs in Bio-Inspired MOFs by Combining DFT-Assisted XAS Analysis and Multivariate Curve Analysis
B. Garetto, N. Cao, V. Finelli, E. Aunan, M. Signorile, U. Olsbye, S. Bordiga, A. Nova, E. Borfecchia
J. Phys. Chem. C, 2025, 129, 3570
166 SMILES All Around: Structure to SMILES Conversion of Transition Metal Complexes
M. H. Rasmussen, M. Strandgaard, J. Seumer, L. K. Hemmingsen, A. Frei, D. Balcells, J. H. Jensen
J. Cheminf., 2025, 17, 63
165 Trapping of Key "Ate" Intermediates of NHC-Group IV Relevant to Catalyzing Copolymerization of Cycohexene Oxide with CO2
L. Suresh, R. Lalrempuia, T. Fjermestad, K. W. Törnroos, J. Bour, G. Frache, A. Nova, E. Le Roux
Organometallics., 2025, 44, 68
164 Metal-Dependent Mechanism of the Electrocatalytic Reduction of CO2 by Bipyridine Complexes Bearing Pendant Amines: A DFT Study
M. Luthra, A. C. Castro, D. Balcells, K. Daasbjerg, A. Nova
ACS Organic & Inorganic Au, 2025, 5, 26
2 0 2 4
N. Cao, A. C. Castro, D. Balcells, U. Olsbye, A. Nova
Inorg. Chem., 2024, 63, 23082
162 A path-based boosting algorithm for exploring transition metal compounds
C. Meggio, J. Pensar, D. Balcells, R. De Bin
Stat. Model., 2024
161 CO2 Hydrogenation to Methanol over Pt Functionalized Hf-UiO-67 versus Zr-UiO-67
D. K. Sannes, S. H. Pulumati, E. Skúlason, A. Nova,U. Olsbye
Philos. Trans. R. Soc. A, 2024, 382, 20230269
160 Partial Oxidation of Cyclohexane over Histidine-Modified Cu-UiO-66 under Aerobic Conditions
E. Aunan, V. Finelli, S. Prodinger, N. Cao, B. Garetto, G. Deplano, M. Signorile, E. Borfecchia, K. P. Lillerud, A. Nova, S. Bordiga, U. Olsbye
J. Catal., 2024, 438, 115722
159 Borrowing Hydrogen Mechanism in Amine Alkylation by Single Atom Nickel Catalysts
A. E. F. Denjean, A. Nova, D. Balcells
ACS Catal., 2024, 14, 11332
158 AABBA Graph Kernel: Atom–Atom, Bond–Bond, and Bond–Atom Autocorrelations for Machine Learning
L. Morán-González, J. E. Betten, H. Kneiding, D. Balcells
J. Chem. Inf. Model., 2024, 64, 8756
157 Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design
H. Kneiding, D. Balcells
Chem. Sci., 2024, 15, 15522
156 Directional Multiobjective Optimization of Metal Complexes at the Billion-System Scale
H. Kneiding, A. Nova, D. Balcells
Nat. Comput. Sci., 2024, 4, 263
155 Directed Palladium-Catalyzed γ-C(sp3)–H Alkenylation of (Aza and Oxa) Cyclohexanamines with Bromoalkenes: Bromide Precipitation as an Alternative to Silver Scavenging
K. Gadde, N. R. Bheemireddy, J. Heitkämper, A. Nova, B. U. W. Maes
ACS Catal., 2024, 14, 1157
154 Unveiling the mechanism of triphos-Ru catalysed C–O bond disconnections in polymers
A. Ahrens, G. M. F. Batista, H. C. D. Hammershøj, E. V. Schwibinger, A. Nova, T. Skrydstrup
Nat. Commun., 2024, 15, 5656
153 Selective Linear Ethylene Oligomerization over Nickel-Containing Zeotypes with Tetravalent Framework Heteroatoms
Y. Bai, T. Cordero-Lanzac, A. Nova, U. Olsbye, E. Taarning, J. S Martinez-Espin
Catal. Sci. Technol., 2024, 14, 1991
152 Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
R. J. Rama, A. Nova, M. C. Nicasio
ChemCatChem, 2024, e202400224
151 Solvent-base mismatch enables the deconstruction of epoxy polymers and bisphenol A recovery
H. Sun, A. Ahrens, G. M. Ferreira Batista, B. S. Donslund, A. Ravn, E. V. Schwibinger, A. Nova, T. Skrydstrup
Green Chem., 2024, 26, 815
150 Mechanistic Insights in the Catalytic Hydrogenation of CO2 over Pt Nanoparticles in UiO-67 Metal–Organic Frameworks
S. H. Pulumati, D. K. Sannes, C. R. Jabbour, L. D. B. Mandemaker, B. M. Weckhuysen, U. Olsbye, A. Nova, E. Skúlason
ACS Catal., 2024, 14, 382
2 0 2 3
149 A Hydride Migration Mechanism for the Mo‐Catalyzed Z‐2‐Selective Isomerization of Terminal Alkenes
S. E. Jenny, J. M. Serviano, A. Nova, G. E. Dobereiner
ChemCatChem, 2023, 15, e20230105
148 Cyclometalated (N, C) Au (III) Complexes: The Impact of Trans Effects on Their Synthesis, Structure, and Reactivity
M. S. M. Holmsen, A. Nova, M. Tilset
Acc. Chem. Res., 2023, 56, 3654
147 Bulky, Electron-Rich, Renewable: Analogues of Beller's Phosphine for Cross-Couplings
D. van der Westhuizen, A. Castro, N. Hazari, A. Gevorgyan
Catal. Sci. Technol., 2023, 13, 6733
146 A Mechanistic Study of the Cu-catalyzed N-arylation of Hydantoin with Aryl(TMP)iodonium Salts
L. N. Berntsen, A. Nova
ChemCatChem, 2023, 15, e202301057
145 Deep Graph Learning for Molecules and Materials
H. Kneiding, D. Balcells
Nordic Machine Intelligence, 2023, 3, 8
144 Quantification of Linker Defects in UiO-Type Metal–Organic Frameworks
D. K. Sannes, S. Øien-Ødegaard, E. Aunan, A. Nova, U. Olsbye
Chem. Mater., 2023, 35, 3793
143 Tracking Lattice Distortion Induced by Defects and Framework Tin in Beta Zeotypes
Y. Bai, E. Taarning, M. Luthra, L. F. Lundegaard, A. Katerinopoulou, H. Falsig, A. Nova, J. S. Martinez-Espin
J. Phys. Chem. C, 2023, 127, 19278
142 Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran
M. de Giovanetti, S. H. H. Eliasson, A. C. Castro, O. Eisenstein, M. Cascella
J. Am. Chem. Soc., 2023, 145, 16305
141 Important Role of NH-Carbazole in Aryl Amination Reactions Catalyzed by 2-Aminobiphenyl Palladacycles
R. J. Rama, C. Maya, F. Molina, A. Nova, M. C. Nicasio
ACS Catal., 2023, 13, 3934
140 Solid State 19-F NMR Chemical Shift in Square-Planar Nickel–Fluoride Complexes Linked by Halogen Bonds
A. C. Castro, M. Cascella, R. N. Perutz, C. Raynaud, O. Eisenstein
Inorg. Chem., 2023, 62, 4835
139 Deep Learning Metal Complex Properties with Natural Quantum Graphs
H. Kneiding, R. Lukin, L. Lang, S. Reine, T. B. Pedersen, R. de Bin, D. Balcells
Digital Discovery, 2023, 2, 618
138 Exploring the Parameters Controlling Product Selectivity in Electrochemical CO2 Reduction in Competition with Hydrogen Evolution Employing Manganese Bipyridine Complexes
W. Hong, M. Luthra, J. B. Jakobsen, M. R. Madsen, A. C. Castro, H. C. D. Hammershøj, S. U. Pedersen, D. Balcells, T. Skrydstrup, K. Daasbjerg, A. Nova
ACS Catal., 2023, 13, 3109
2 0 2 2
137 Oxyl Character and Methane Hydroxylation Mechanism in Heterometallic M(O)Co3O4 Cubanes (M = Cr, Mn, Fe, Mo, Tc, Ru, and Rh)
B. B. Skjelstad, T. Helgaker, S. Maeda, D. Balcells
ACS Catal., 2022, 12, 12326
136 Selective Functionalization of Arene C(sp2)–H Bonds by Gold Catalysis: The Role of Carbene Substituents
J. D. Pizarro, I. L Schmidtke, A. Nova, M. R. Fructos, P. J. Pérez
ACS Catal., 2022, 12, 6851
135 Unmasking the constitution and bonding of the proposed lithium nickelate “Li3NiPh3(solv)3”: Revealing the hidden C6H4 ligand
R. J. Somerville, A. M. Borys, M. Perez-Jimenez, A. Nova, D. Balcells, L. A. Malaspina, S. Grabowsky, E. Carmona, E. Hevia, J. Campos
Chem. Sci., 2022, 13, 5268
134 Synthesis of substituted (N, C) and (N, C, C) Au (III) complexes: the influence of sterics and electronics on cyclometalation reactions
K. T. Hylland, I. L. Schmidtke, D. S. Wragg, A. Nova, M. Tilset
Dalton Trans., 2022, 51, 5082
133 Concerted Cycloaddition Mechanism in the CuAAC Reaction Catalyzed by 1,8-Naphthyridine Dicopper Complexes
J. Héron, D. Balcells
ACS Catal., 2022, 12, 4744
132 Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts
L. Artús Suàrez, D. Balcells, A. Nova
Top. Catal., 2022, 65, 82
131 Automated Construction and Optimization Combined with Machine Learning to Generate Pt(II) Methane C-H Activation Transition States
Shusen Chen, Taylor Nielson, Elayna Zalit, Bastian B. Skjelstad, Braden Borough, William J. Hirschi, Spencer Yu, David Balcells, Daniel H. Ess
Top. Catal., 2022, 65, 312
2 0 2 1
130 C−H Activation by RuCo3O4 Oxo Cubanes: Effects of Oxyl Radical Character and Metal-Metal Cooperativity
Jaruwan Amtawong, Bastian B. Skjelstad, Rex Handford, Benjamin Suslick, David Balcells, T. Don Tilley
J. Am. Chem. Soc., 2021, 143, 12108
129 Unsymmetrical Naphthyridine-Based Dicopper(I) Complexes: Synthesis, Stability and Carbon-Hydrogen Bond Activations
Amélie Nicolay, Julie Héron, Chungkeun Shin, Serene Kuramarohit, Micah S. Ziegler, David Balcells, T. Don Tilley
Organometallics, 2021, 40, 1866
128 Supramolecular coronation of platinum (II) complexes by macrocycles: Structure, relativistic DFT calculations, and biological effects
Martin Sojka, Jan Chyba, Shib Shankar Paul, Karolina Wawrocka, Katerina Honigova, Ben Joseph R. Cuyacot, Abril C. Castro, Tomáš Vaculovič, Jaromír Marek, Michal Repisky, Michal Masarik, Jan Novotný, Radek Marek
Inorg. Chem., 2021, 60, 17911
127 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, Nilay Hazari, Nicholas E. Smith
Organometallics, 2021, 40, 2332
2 0 2 0
126 First-Principles Calculation of 1H 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., 2020, 59, 17509
125 The tmQM Dataset - Quantum Geometries and Properties of 86k Transition Metal Complexes
David Balcells, Bastian B. Skjelstad
J. Chem. Inf. Model., 2020, 60, 6135
124 Concerted Proton-Electron Transfer Reactivity at a Multimetallic Co4O4 Cubane Cluster
Jaruwan Amtawong, Bastian B. Skjelstad, David Balcells, T. Don Tilley
Inorg. Chem., 2020, 59, 15553
123 Synthesis, Characterization, and Reactivity of Cyclometalated Gold(III) Dihalide Complexes in Aqua Regia
Volodymyr A. Levchenko, Ainara Nova, Sigurd Øien‐Ødegaard, David Balcells, Mats Tilset
Eur. J. Inorg. Chem., 2020, 3249
122 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., 2020, 11, 4584
121 Rational Selection of Co-Catalysts for the Deaminative Hydrogenation of Amides
Lluís Artús Suàrez, Upul Jarayathne, David Balcells, Wesley H. Bernskoetter, Nilay Hazari, Martín Jaraiz, Ainara Nova
Chem. Sci., 2020, 11, 2225
120 A Highly Asymmetric Gold(III) η3‐Allyl Complex
M. S. M. Holmsen, A. Nova, S. Øien‐Ødegaard, R. H. Heyn, M. Tilset
Angew. Chem., Int. Ed., 2020, 132, 1532
119 Cu-catalyzed N-3-Arylation of Hydantoins Using Diaryliodonium Salts
L. Neerbye Berntsen, A. Nova, D. S. Wragg, A. H. Sandtorv
Org. Lett., 2020, 22, 2687
118 Influence of Defects and H2O on the Hydrogenation of CO2 to Methanol over Pt Nanoparticles in UiO-67 Metal–Organic Framework
E. S. Gutterød, S. H. Pulumati, G. Kaur, A. Lazzarini, B. G. Solemsli, A. E. Gunnæs, C. Ahoba-Sam, M. E. Kalyva, J. A. Sannes, S. Svelle, E. Skúlason, A. Nova, U. Olsbye
J. Am. Chem. Soc., 2020, 142, 17105
117 Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes
A. C. Castro, A. Romero‐Rivera, S. Osuna, K. N. Houk, M. Swart
Chem. Eur. J., 2020, 26, 2626
116 Neutral Hexacoordinate Tin (IV) Halide Complexes with 4, 4'‐Dimethy‐2, 2'‐bipyridine
F. Gómez‐Alcocer, A. C. Castro, J. O. C. Jimenez‐Halla, N. Saldaña‐Piña, M. V. Basavanag, J. E. Báez-García, J. Bonilla-Cruz, J. A. López, G. González-García
ZAAC, 2020, 646, 1274
115 Recent Advances in Computational NMR Spectrum Prediction (Chapter 2, p. 41)
A. C. Castro, M. Swart
Computational techniques for analytical chemistry and bioanalysis, RSC, 2020