5 research outputs found

    Raman Spectroscopy and Ab-Initio Model Calculations on Ionic Liquids:Invited Review

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    Ionic Liquid Structure-Induced Effects on Organic Reactions

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    Real-World Predictions from Ab Initio Molecular Dynamics Simulations

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    In this review we present the techniques of ab initio molecular dynamics simulation improved to its current stage where the analysis of existing processes and the prediction of further chemical features and real-world processes are feasible. For this reason we describe the relevant developments in ab initio molecular dynamics leading to this stage. Among them, parallel implementations, different basis set functions, density functionals, and van der Waals corrections are reported. The chemical features accessible through AIMD are discussed. These are IR, NMR, as well as EXAFS spectra, sampling methods like metadynamics and others, Wannier functions, dipole moments of molecules in condensed phase, and many other properties. Electrochemical reactions investigated by ab initio molecular dynamics methods in solution, on surfaces as well as complex interfaces, are also presented
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