Discovering the uniqueness of hydrogen bonding with the EDA - Célia Fonseca Guerra

Discovering the uniqueness of hydrogen bonding with the Energy Decomposition Analysis
Presented by Professor Célia Fonseca Guerra, Vrije Universiteit Amsterdam.

TIMESTAMPS
01:20 Introduction to hydrogen bonds (textbook picture)
02:42 Methodology (DFT-based computations with ADF)
03:32 Energy Decomposition Analysis (EDA)
05:29 EDA on Resonance-Assisted Hydrogen Bonding (Base pairs)
08:48 Voronoi Deformation Density Analysis
11:27 The nature of hydrogen bonds
13:23 Cooperativity in Squaramide linear chains
17:08 Origin of Cooperativity in Squaramide linear chains
18:07 Origin of Ring Equalization
21:57 Steric repulsion - Hydrogen bonding in CC- and GG-base pairs
23:48 The activation strain model
27:08 Secondary electrostatic interaction model (GC and PU)
36:08 Urea vs Thiourea - hydrogen-bond donor catalysis
46:58 Take home message (Summary)
48:22 Questions

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