Microkinetic modeling in homogeneous catalysis von Besora, Maria, Maseras, Feliu

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Factors driving the Ni/Cu cooperative asymmetric propargylation of aldimine esters von Sciortino, Giuseppe, Maseras, Feliu

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Oxidative Coupling Mechanisms: Current State of Understanding von Funes-Ardoiz, Ignacio, Maseras, Feliu

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Straightforward computational determination of energy-transfer kinetics through the application of the Marcus theory von Solé-Daura, Albert, Maseras, Feliu

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Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis von Harvey, Jeremy N, Himo, Fahmi, Maseras, Feliu, Perrin, Lionel

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Microkinetic modelling in computational homogeneous catalysis and beyond von Sciortino, Giuseppe, Maseras, Feliu

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Computational Study of Homogeneous Multimetallic Cooperative Catalysis von Sciortino, Giuseppe, Maseras, Feliu

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Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides von Nelson, David J, Maseras, Feliu

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The diverse mechanisms for the oxidative addition of C–Br bonds to Pd(PR 3 ) and Pd(PR 3 ) 2 complexes von Besora, Maria, Maseras, Feliu

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Computational study on the mechanism for the synthesis of active pharmaceutical ingredients nitrofurantoin and dantrolene in both solution and mechanochemical conditions von Galeas, Dayana M, Tolbatov, Iogann, Colacino, Evelina, Maseras, Feliu

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Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches von Besora, Maria, Vidossich, Pietro, Lledós, Agustí, Ujaque, Gregori, Maseras, Feliu

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Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts von Garrido-Barros, Pablo, Funes-Ardoiz, Ignacio, Drouet, Samuel, Benet-Buchholz, Jordi, Maseras, Feliu, Llobet, Antoni

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DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis von Fianchini, Mauro, Maseras, Feliu

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Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes von Hoque, Md Asmaul, Gil-Sepulcre, Marcos, de Aguirre, Adiran, Elemans, Johannes A. A. W., Moonshiram, Dooshaye, Matheu, Roc, Shi, Yuanyuan, Benet-Buchholz, Jordi, Sala, Xavier, Malfois, Marc, Solano, Eduardo, Lim, Joohyun, Garzón-Manjón, Alba, Scheu, Christina, Lanza, Mario, Maseras, Feliu, Gimbert-Suriñach, Carolina, Llobet, Antoni

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Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems von Funes‐Ardoiz, Ignacio, Maseras, Feliu

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A Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)–C(sp3) Bond Formation von Guo, Wusheng, Kuniyil, Rositha, Gómez, José Enrique, Maseras, Feliu, Kleij, Arjan W

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Understanding Ball Milling Mechanochemical Processes with DFT Calculations and Microkinetic Modeling von Pladevall, Bruna S., Aguirre, Adiran, Maseras, Feliu

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Computational Description of a Huisgen Cycloaddition Inside a Self‐Assembled Nanocapsule von Goehry, Charles, Besora, Maria, Maseras, Feliu

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Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario von Funes-Ardoiz, Ignacio, Garrido-Barros, Pablo, Llobet, Antoni, Maseras, Feliu

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Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms von García-Melchor, Max, Braga, Ataualpa A. C, Lledós, Agustí, Ujaque, Gregori, Maseras, Feliu

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