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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Understanding the kinetics of spin-forbidden chemical reactions von HARVEY, Jeremy N

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Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach von Phung, Quan Manh, Feldt, Milica, Harvey, Jeremy N, Pierloot, Kristine

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QM/MM methods for free energies and photochemistry von Boulanger, Eliot, Harvey, Jeremy N

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Mechanism and reactivity in the Morita-Baylis-Hillman reaction: the challenge of accurate computations von Liu, Zhen, Patel, Chandan, Harvey, Jeremy N, Sunoj, Raghavan B

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Suzuki-Miyaura coupling revisited: an integrated computational study von Yaman, Tolga, Harvey, Jeremy N

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Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts von McMullin, Claire L, Fey, Natalie, Harvey, Jeremy N

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Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation von Rush, Laura E., Pringle, Paul G., Harvey, Jeremy N.

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Computational mechanistic analysis of a cationic Suzuki-Miyaura reaction without added base von Yaman, Tolga, Harvey, Jeremy N

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The Study of Reactive Intermediates in Condensed Phases von Carpenter, Barry K, Harvey, Jeremy N, Orr-Ewing, Andrew J

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The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol von Müller, Jean-François, Liu, Zhen, Nguyen, Vinh Son, Stavrakou, Trissevgeni, Harvey, Jeremy N., Peeters, Jozef

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En Route to a Heterogeneous Catalytic Direct Peptide Bond Formation by Zr-Based Metal–Organic Framework Catalysts von de Azambuja, Francisco, Loosen, Alexandra, Conic, Dragan, van den Besselaar, Maxime, Harvey, Jeremy N, Parac-Vogt, Tatjana N

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Halogenated building blocks for 2D crystal engineering on solid surfaces: lessons from hydrogen bonding von Mukherjee, Arijit, Sanz-Matias, Ana, Velpula, Gangamallaiah, Waghray, Deepali, Ivasenko, Oleksandr, Bilbao, Nerea, Harvey, Jeremy N, Mali, Kunal S, De Feyter, Steven

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Ab initio transition state theory for polar reactions in solution von Harvey, Jeremy N

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Spin‐Forbidden Reactions: Adiabatic Transition States Using Spin–Orbit Coupled Density Functional Theory von Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Harvey, Jeremy N., Belanzoni, Paola

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Spin-Forbidden Ligand Binding to the Ferrous−Heme Group:  Ab Initio and DFT Studies von Strickland, Nikki, Harvey, Jeremy N

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Aryl Trifluoroborates in Suzuki-Miyaura Coupling: The Roles of Endogenous Aryl Boronic Acid and Fluoride von Butters, Mike, Harvey, Jeremy N, Jover, Jesus, Lennox, Alastair J.J, Lloyd-Jones, Guy C, Murray, Paul M

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On the accuracy of density functional theory in transition metal chemistry von Harvey, Jeremy N.

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Inclusion of Dispersion Effects Significantly Improves Accuracy of Calculated Reaction Barriers for Cytochrome P450 Catalyzed Reactions von Lonsdale, Richard, Harvey, Jeremy N, Mulholland, Adrian J

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Understanding the Reactivity of Mn-Oxo Porphyrins for Substrate Hydroxylation: Theoretical Predictions and Experimental Evidence Reconciled von Ricciarelli, Damiano, Phung, Quan Manh, Belpassi, Leonardo, Harvey, Jeremy N, Belanzoni, Paola

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