Dynamics of H-bond chains

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Table of contents

Introduction
1 Theoretical Background
1.1 Density Functional Theory
1.1.1 Hohenberg-Kohn Theorem
1.1.2 The Levy approach and the Kohn-Sham scheme
1.1.3 The exchange and correlation functional
1.1.4 Plane waves and pseudopotentials
1.2 Ab initio simulations
1.2.1 Car-Parrinello Molecular Dynamics
1.2.2 Static electric fields in ab initio simulations
1.3 Collective variables and Metadynamics
1.3.1 Path Collective Variables with a new definition of distance
1.3.2 Umbrella Sampling and the Weighted (and Dynamic) Histogram Analysis Methods
2 Results on Proton Transfer in H-bonded Systems
2.1 Water ices under an electric field
2.2 Liquid methanol under an electric field
3 Results on Methanol Chemical Reactions
3.1 Methanol chemistry at high electric fields
3.1.1 Field-induced chemical reactions
3.1.2 Reactivity and (regio)selectivity
3.1.3 (Preliminary) Free Energy landscape of formaldehyde formation
Conclusions
A Theoretical background on Fukui Functions, (Regio)Selectivity, and Reactivity Descriptors
A.1 Global reactivity descriptors
A.2 Local reactivity descriptors
A.3 Another approach: the Noncovalent Interactions
B Supplemental Results on the Reactivity Descriptors
B.1 Global and (other) local indicators
References