Ainara Nova
Magnus Strandgaard,
Trond Linjordet,
Hannes Kneiding,
Arron Luc Burnage,
Ainara Nova,
Jan Halborg Jensen
m.fl.:
A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes
Arron Luc Burnage,
Hannes Kneiding,
Ainara Nova,
David Balcells Badia
:
Cross-coupling catalysts for inactive substrates from a three-dimensional virtual screening
Mohamed E. A. Safy,
Raquel J. Rama,
Niklas F. Both,
Kathrin Junge,
Matthias Beller,
Ainara Nova
:
Kinetic Modeling of the Ru‐MACHO‐Catalyzed CO2 Hydrogenation to Methanol
Rafael Cortez Sgroi Pupo,
Beatrice Garetto,
Mouhammad Abu Rasheed,
Ning Cao,
Bjørnar Arstad,
Frédérique Pourpoint
m.fl.:
C-H Activation with Cu(I) MOFs: The Pertinence of Natural-Like Active Centres and Their Facile Modification
Barbara Centrella,
Rafael Cortez Sgroi Pupo,
Mouhammad Abu Rasheed,
Stefano Nejrotti,
Beatrice Garetto,
Valeria Finelli
m.fl.:
Harnessing Oxidation-State Control In Cu-Based Mixed-Linker UiO-67 Towards Selective Catalysis For Oxygenation Reactions
Jiali Liu,
Raquel J. Rama,
Tomás Cordero-Lanzac,
Mohamed E. A. Safy,
Robert Franke,
Ainara Nova Flores
:
Outer-Sphere CO Release Mechanism in the Methanol-to-Syngas
Reaction Catalyzed by a Ru-PNP Pincer Complex
Lucia Moran Gonzalez,
Arron Luc Burnage,
Ainara Nova Flores,
David Balcells Badia
:
AI Approaches to Homogeneous Catalysis with Transition Metal Complexes
Beatrice Garetto,
Ning Cao,
Valeria Finelli,
Erlend Aunan,
Matteo Signorile,
Unni Olsbye
m.fl.:
Pinpointing Cu-Coordination Motifs in Bio-Inspired MOFs by Combining DFT-Assisted XAS Analysis and Multivariate Curve Resolution
Robert Franke,
Jiali Liu,
Helfried Neumann,
Rui Sang,
Mohamed E. A. Safy,
Raquel J. Rama
m.fl.:
Palladium-catalyzed ethylene methoxycarbonylation using bidentate phosphines: How the stereochemistry of the ligand affects the catalyst's activity
Aurore Evelyne Francine Denjean,
Ainara Nova Flores,
David Balcells Badia
:
Borrowing Hydrogen Mechanism in Amine Alkylation by Single Atom Nickel Catalysts
Jiali Liu,
Raquel J. Rama,
Tomas Cordero-Lanzac,
Robert Franke,
Ainara Nova Flores
:
Outer-sphere CO release mechanism in the methanol to syngas reaction catalyzed by a Ru-PNP pincer complex
ChemRxiv 2024 ARKIV
Karthik Gadde,
Narendraprasad Reddy Bheemireddy,
Juliane Heitkämper,
Ainara Nova Flores,
Bert Maes
:
Directed Palladium-Catalyzed γ-C(sp3)-H Alkenylation of (Aza and Oxa) Cyclohexanamines with Bromoalkenes: Bromide Precipitation as an Alternative to Silver Scavenging
Erlend Aunan,
Valeria Finelli,
Sebastian Prodinger,
Ning Cao,
Beatrice Garetto,
Gabriele Deplano
m.fl.:
Partial oxidation of cyclohexene over histidine-modified Cu-UiO-66 under aerobic conditions
Alexander Ahrens,
Gabriel Martins Ferreira Batista,
Hans Christian D. Hammershøj,
Emil Vincent Schwibinger,
Ainara Nova Flores,
Troels Skrydstrup
:
Unveiling the mechanism of triphos-Ru catalysed C–O bond disconnections in polymers
Hongwei Sun,
Alexander Ahrens,
Gabriel Martins Ferreira Batista,
Bjarke S. Donslund,
Anne K. Ravn,
Emil Vincent Schwibinger
m.fl.:
Solvent-base mismatch enables the deconstruction of epoxy polymers and bisphenol A recovery
Lakshmi Suresh,
Lalrempuia Ralte,
Torstein Fjermestad,
Karl Wilhelm Törnroos,
Jérôme Bour,
Gilles Frache
m.fl.:
Trapping of Key “Ate” Intermediates of NHC-Group IV Relevant to Catalyzing Copolymerization of Cyclohexene Oxide with CO2
Hannes Kneiding,
Ainara Nova Flores,
David Balcells Badia
:
Directional multiobjective optimization of metal complexes at the billion-system scale
Mahika Luthra,
Abril C Castro,
David Balcells Badia,
Kim Daasbjerg,
Ainara Nova Flores
:
Metal-Dependent Mechanism of the Electrocatalytic Reduction of CO
Ning Cao,
Abril Castro Aguilera,
David Balcells Badia,
Unni Olsbye,
Ainara Nova Flores
:
Copper(II)-Oxyl Formation in a Biomimetic Complex Activated by Hydrogen Peroxide: The Key Role of Trans-Bis(Hydroxo) Species
Raquel J. Rama,
Ainara Nova Flores,
M. Carmen Nicasio
:
Microkinetic Model as a Crucial Tool for Understanding Homogeneous Catalysis
Dag Kristian Sannes,
Sri Harsha Pulumati,
Egill Skúlason,
Ainara Nova Flores,
Unni Olsbye
:
CO
Yunfei Bai,
Tomás Cordero-Lanzac,
Ainara Nova Flores,
Unni Olsbye,
Esben Taarning,
Juan S. Martinez-Espin
:
Selective linear ethylene oligomerization over nickel-containing zeotypes with tetravalent framework heteroatoms
Linn Neerbye Berntsen,
Ainara Nova Flores
:
A Mechanistic Study of the Cu-catalyzed N-arylation of Hydantoin with Aryl(TMP)iodonium Salts
Sarah Jenny,
Juan M. Serviano,
Ainara Nova Flores,
Graham E. Dobereiner
:
A Hydride Migration Mechanism for the Mo-Catalyzed Z-2-Selective Isomerization of Terminal Alkenes
Inga Lena Schmidtke,
Christina Erken,
Abril Castro Aguilera,
Timo Repo,
Ainara Nova Flores
:
Ethylene hydrogenation mediated by Rhodium(I)-hydride: mechanistic insights
2025 ARKIV
Inga Lena Schmidtke,
Christina Erken,
Abril Castro Aguilera,
Timo Repo,
Ainara Nova Flores
:
Mechanistic insights into Ethylene hydrogenation mediated by Rhodium(I)-monohydride
2025 ARKIV
Mouhammad Abu Rasheed,
Ning Cao,
Isabelle Gerz,
Gabriele Deplano,
Matteo Signorile,
Ainara Nova Flores
m.fl.:
Catalytic peroxidation of cyclohexane over Cu–N4 complexes: an insight on the mechanism by copper intermediates characterization
2024 ARKIV
Mouhammad Abu Rasheed,
Ning Cao,
Isabelle Gerz,
Gabriele Deplano,
Matteo Signorile,
Ainara Nova Flores
m.fl.:
Homogeneous catalytic peroxidation of cyclohexane over Cu–N4 complexes: an insight on the mechanism by copper intermediates characterization
2024 ARKIV
Hannes Kneiding,
David Balcells Badia,
Ainara Nova Flores
:
Directional Multiobjective Optimization of Metal Complexes In Vast Chemical Spaces
2024 ARKIV
Raquel J. Rama,
Unni Olsbye,
Ainara Nova Flores
:
Metallolinker-Functionalized UiO-67 MOF Catalysts for CO2 Hydrogenation to Methanol
2024 ARKIV
Raquel J. Rama,
Unni Olsbye,
Ainara Nova Flores
:
Synthesis of Linker-Based Bifunctional Ligands for UiO-67
Metal-Organic Frameworks
2024 ARKIV
Ainara Nova Flores
:
Towards the complete reaction mechanism for the CO2 to methanol reaction catalysed by Ru-MACHO
2024 ARKIV
Hannes Kneiding,
David Balcells Badia,
Ainara Nova Flores
:
Directional Evolutionary Multiobjective Optimization of Metal Complexes at the Billion-Scale
2024 ARKIV
Ainara Nova Flores
:
Towards the complete reaction mechanism for the CO2 to methanol reaction catalysed by Ru-MACHO
2024 ARKIV
Mohamed Eid Ahmed Safy,
Raquel Jimenez Rama,
David Balcells Badia,
Ainara Nova Flores
:
CO2 hydrogenation to methanol beyond Ru-MACHO: A DFT and microkinetic modeling study
2024 ARKIV
Hannes Kneiding,
Ainara Nova Flores,
David Balcells Badia
:
Directional Multiobjective Evolution of Metal Complexes at the Billion-Scale
2024 ARKIV
Ainara Nova Flores
:
Modeling Bifunctional Catalysts in Hydrogen Transfer Reactions
2024 ARKIV
Aurore Evelyne Francine Denjean,
Ainara Nova Flores,
David Balcells Badia
:
Amine Alkylation with Single Atom Nickel Catalysts: Computational Insights into the Hydrogen Borrowing Mechanism
2024 ARKIV
Aurore Evelyne Francine Denjean,
Ainara Nova Flores,
David Balcells Badia
:
Graphene-based Nickel(II) Single-Atom Catalyst for Borrowing Hydrogen: a DFT study
2024 ARKIV
Ainara Nova Flores
:
Modelling reaction mechanisms on multicomponent porous materials
2024 ARKIV
Ainara Nova Flores
:
Exploring the Potential of Bifunctional Catalysts
2024 ARKIV
Ainara Nova Flores
:
Modelling homogeneous catalysis using computational methods
2024 ARKIV
Inga Schmidtke,
Christina Erken,
Timo Repo,
Ainara Nova Flores
:
Mechanistic DFT studies on the formation of a novel Rh(I)-ethylene complex
2024 ARKIV
Inga Schmidtke,
Christina Erken,
Timo Repo,
Ainara Nova Flores
:
Computational insights into ethylene hydrogenation via Rh(III)-dimers
2024 ARKIV
Inga Schmidtke,
Christina Erken,
Abril C Castro,
Timo Repo,
Ainara Nova Flores
:
Ethylene hydrogenation via Rh(III)-dimers: a mechanistic study
2024 ARKIV
Inga Schmidtke,
Christina Erken,
Timo Repo,
Ainara Nova Flores
:
Ethylene hydrogenation via Rh(III)-dimers: a mechanistic study
2024 ARKIV
Aurore Evelyne Francine Denjean,
Ainara Nova Flores,
David Balcells Badia
:
Computational Insights into Graphene-Based Single Atom Nickel Catalysts for Amine Alkylation via the Borrowing Hydrogen Mechanism
2024 ARKIV
Ainara Nova Flores
:
Modelling (De-)Hydrogenation Reactions using Bifunctional Catalysts
2023 ARKIV
Ainara Nova Flores
:
Recycling CO2 will help minimising climate effects
2023 ARKIV
Ainara Nova Flores
:
Modelling reaction mechanisms of multicomponent catalytic systems
2023 ARKIV
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