Realistic Simulation of Organometallic Reactivity in Solution by Means of First-Principles Molecular Dynamics

  • Pietro VidossichEmail author
  • Agustí LledósEmail author
  • Gregori UjaqueEmail author
Part of the Structure and Bonding book series (STRUCTURE, volume 167)


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 focused on modeling studies in which the solvent, either water or nonaqueous, is explicitly represented. Where available, comparison is made with results obtained from static calculations based on reduced model systems (clusters). In doing so, we show how the mechanistic insight provided by modeling studies of reactions involving charge separation (e.g., proton release) or unsaturated species may qualitatively and quantitatively change when more extended model systems are considered. General aspects of the methodology are also presented.


AIMD Explicit solvent Homogeneous catalysis Organometallic reactivity QM/MM-MD 



Ab initio molecular dynamics


Car–Parrinello molecular dynamics


Density functional theory


Molecular dynamics


Quantum mechanics/molecular mechanics



The authors warmly thank all collaborators with whom they share the interest in the application of first-principles simulations to the study of homogeneous catalysis. We specially thank former members of the group Aleix Comas-Vives, Gábor Kovács, and Manuel A. Ortuño and long collaborators as András Stirling, or more recent Nisanth N. Nair, who contributed to some applications presented in this review. The authors thankfully acknowledge the computer resources, technical expertise, and assistance provided by the Barcelona Supercomputing Center (Centro Nacional de Supercomputación). We gratefully acknowledge financial support from Spanish MINECO (CTQ2014-54071-P).


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© Springer-Verlag Berlin Heidelberg 2015

Authors and Affiliations

  1. 1.Departament de Química, Edifici C.n.Universitat Autònoma de BarcelonaCerdanyola del VallèsSpain

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