Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights To Understand Solvent Influence von Garay‐Ruiz, Diego, Bo, Carles

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POMSimulator: An open‐source tool for predicting the aqueous speciation and self–assembly mechanisms of polyoxometalates von Petrus, Enric, Buils, Jordi, Garay‐Ruiz, Diego, Segado‐Centellas, Mireia, Bo, Carles

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Chemical reaction network knowledge graphs: the OntoRXN ontology von Garay-Ruiz, Diego, Bo, Carles

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New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited von Garay-Ruiz, Diego, Álvarez-Moreno, Moises, Bo, Carles, Martínez-Núñez, Emilio

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Periodic Trends and Fluxionality Effects on Transition Metal Catalyzed Sulfoxidation von Garay-Ruiz, Diego, Zonta, Cristiano, Lovat, Silvia, Sanz Azcona, Fátima, González-Fabra, Joan, Bo, Carles, Licini, Giulia

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Revisiting Catalytic Cycles: A Broader View through the Energy Span Model von Garay-Ruiz, Diego, Bo, Carles

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Pythonic Chemistry: The Beginner’s Guide to Digital Chemistry von Heras-Domingo, Javier, Garay-Ruiz, Diego

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Multi-Time-Scale Simulation of Complex Reactive Mixtures: How Do Polyoxometalates Form? von Petrus, Enric, Garay-Ruiz, Diego, Reiher, Markus, Bo, Carles

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Computational insights into aqueous speciation of metal-oxide nanoclusters: an in-depth study of the Keggin phosphomolybdate von Buils, Jordi, Garay-Ruiz, Diego, Segado-Centellas, Mireia, Petrus, Enric, Bo, Carles

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Diels–Alder Reaction in a Molecular Junction von Mejía, Leopoldo, Garay-Ruiz, Diego, Franco, Ignacio

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Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity von Garay-Ruiz, Diego, Zonta, Cristiano, Lovat, Silvia, González-Fabra, Joan, Bo, Carles, Licini, Giulia

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Domino Synthesis of Bicyclic 3,5-Anhydro Furanose Mimics Using a Binary Al(III) Complex/Halide Catalyst von Qiao, Chang, Villar-Yanez, Alba, Garay-Ruiz, Diego, Buchholz, Jordi-Benet, Bo, Carles, Kleij, Arjan W

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Unweaving complex reactivity: graph-based tools to handle chemical reaction networks von Garay Ruiz, Diego

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Unparalleled selectivity and electronic structure of heterometallic LnLn'Ln molecules as 3-qubit quantum gates von Maniaki, Diamantoula, Garay-Ruiz, Diego, Barrios, Leoní A, Martins, Daniel O T A, Aguilà, David, Tuna, Floriana, Reta, Daniel, Roubeau, Olivier, Bo, Carles, Aromí, Guillem

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Unparalleled selectivity and electronic structure of heterometallic [LnLn'Ln] molecules as 3-qubit quantum gates von Maniaki, Diamantoula, Garay-Ruiz, Diego, Barrios Moreno, Leoní Alejandra, Martins, Daniel O.T.A, Aguilà Avilés, David, Tuna, Floriana, Reta Mañeru, Daniel, Roubeau, Olivier, Bo, Carles, Aromí Bedmar, Guillem

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Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates von Maniaki, Diamantoula, Garay-Ruiz, Diego, Barrios, Leoní A, Martins, Daniel O. T. A, Aguilà, David, Tuna, Floriana, Reta, Daniel, Roubeau, Olivier, Bo, Carles, Aromí, Guillem

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Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates von Maquilón, Cristina, Limburg, Bart, Laserna, Victor, Garay-Ruiz, Diego, González-Fabra, Joan, Bo, Carles, Martínez Belmonte, Marta, Escudero-Adán, Eduardo C, Kleij, Arjan W

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rNets: a standalone package to visualize reaction networks von Pablo-García, Sergio, Pérez-Soto, Raúl, Sabadell-Rendón, Albert, Garay-Ruiz, Diego, Nosylevskyi, Vladyslav, López, Núria

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Chemical reaction network knowledge graphs: the OntoRXN ontology von Bo, Carles, Garay-Ruiz, Diego

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Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights To Understand Solvent Influence von Garay-Ruiz, Diego, Bo, Carles

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