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Open AccessBeyond Continuum Solvent Models in Computational Homogeneous Catalysis
In homogeneous catalysis solvent is an inherent part of the catalytic system. As such, it must be considered in the computational modeling. The most common approach to include solvent effects in quantum mechan...
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Book
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Chapter
What Makes a Good (Computed) Energy Profile?
A good meal cannot be defined in an absolute manner since it depends strongly on where and how it is eaten and how many people participate. A picnic shared by hikers after a challenging climbing is very differ...
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Chapter
Realistic Simulation of Organometallic Reactivity in Solution by Means of First-Principles Molecular Dynamics
The application of first-principles molecular dynamics simulations to the study of the reactivity of organometallic complexes is surveyed, with special emphasis on studies addressing catalytic processes. We fo...
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Chapter and Conference Paper
Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes
The application of modern density functional theory techniques to the computational study of palladium-catalyzed C-C formation reactions has led to a better mechanistic understanding of these processes of fund...
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Article
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling
Conformational diversity is an often neglected aspect in computational studies of transition metal complexes, even when relatively large systems are involved. The importance of conformational searches is illus...
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Chapter
Gold-Catalyzed Cycloadditions Involving Allenes: Mechanistic Insights from Theoretical Studies
Allenes, owing to their special structural characteristics related to the presence of two π bonds in a formally strained manner, are particularly prone to undergo gold-activated reactions, particularly cycload...
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Chapter
Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions
Cross-coupling reactions are one of the most useful reactions in organic synthesis. Among all the transition metal complexes developed as catalysts for this reaction those based on Pd are by far the most utili...
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Article
The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?
The existence of tricoordinated Pd(II) complexes has been a matter of controversy for a long time. The recent X-ray characterization of a family of Pd complexes [PdArXL] allowed to certify the existence of tru...
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Chapter
Enantioselectivity in the Dihydroxylation of Alkenes by Osmium Complexes
The asymmetric dihydroxylation of olefins by osmium tetroxide is one of the most useful reactions in organic synthesis. Apart from the enormous experimental work, an extensive theoretical effort has been appli...
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Chapter
Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis
The applications of hybrid DFT/molecular mechanics (DFT/MM) methods to the study of reactions catalyzed by transition metal complexes are reviewed. Special attention is given to the processes that have been st...
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Article
Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance
The discrepancies between X-ray and integrated molecular orbital molecular mechanics computed geometries for Os(H)2Cl2(PiPr3)2 and Ir(H)2Cl(PtBu2 Ph)2 are explained by the inadequacy of the default molecular mec...
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Article
A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes
The novel theoretical scheme IMOMM, integrating ab initio and molecular mechanics contributions in a single geometry optimization process, is applied to the structural determination of different [OsO4(NR3)] (NR3 ...
