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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Spin-forbidden reactions: computational insight into mechanisms and kinetics von Harvey, Jeremy N.

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

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Histidine versus Cysteine-Bearing Heme-Dependent Halogen Peroxidases: Parallels and Differences for Cl- Oxidation von Roos, Goedele, 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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Gaseous inhibition of the transsulfuration pathway by cystathionine β-synthase von McFarlane, Neil R, Gui, Jiangli, Oláh, Julianna, Harvey, Jeremy N

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Kinetic modelling of cobalt-catalyzed propene hydroformylation: a combined ab initio and experimental fitting protocol von Guo, Luxuan, 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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Computational mechanistic analysis of a cationic Suzuki-Miyaura reaction without added base 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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Investigation of the temperature effect on the formation of a two-dimensional self-assembled network at the liquid/solid interface von Rinkovec, Tamara, Croket, Eveline, Cao, Hai, Harvey, Jeremy N., De Feyter, Steven

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A practical guide to modelling enzyme-catalysed reactions von Lonsdale, Richard, Harvey, Jeremy N, Mulholland, Adrian J

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Exploration of biochemical reactivity with a QM/MM growing string method von McFarlane, Neil R, 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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Machine Learning Representations of the Three Lowest Adiabatic Electronic Potential Energy Surfaces for the ArH2 + Reactive System von Konings, Maarten, Harvey, Jeremy N., Loreau, Jérôme

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Taking Ockham's razor to enzyme dynamics and catalysis von Glowacki, David R., Harvey, Jeremy N., Mulholland, Adrian J.

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Energetics of non-heme iron reactivity: can ab initio calculations provide the right answer? von Feldt, Milica, Martin-Fernandez, Carlos, Harvey, Jeremy N.

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