Abstracts of the TCTC 2014

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Slides available after the workshop


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Name

Affiliation

Title

Summary


[1] Popelier, P. L. A.; Brémond, É. A. G. Int.J.Quant.Chem. 2009, 109, 2542.

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Frontiers in computation

High accuracy methods /Relativistic corrections

Density functional theory

Theoretical spectroscopy / Magnetism

Dynamics

Chemical concepts

  • Paul Ayers: "Using molecular properties to define similarity measures and predict chemical properties"
  • Jerzy Cioslowski: "Some aspects of Bader’s theory"
  • Robert Ponec: "New theoretical methods for the analysis of chemical bonding"
  • Patrick Bultinck: "Degenerate states: a challenge to common reactivity descriptors"
  • P. Geerlings "Conceptual DFT, Theoretical Models of Chemical Bonding"
  • Angel M Pendas "Learning (and teaching) chemical bonding from the statistics of electron populations in spatial domains"
  • Eduard Matito "Aromaticity"

Material science/ Catalysis

Computational biochemistry / Solvation

Reducing complexity