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* Carlos Cardenas:        Navigating the Hard-Soft Acids-Bases Principle
 
* Carlos Cardenas:        Navigating the Hard-Soft Acids-Bases Principle
 
* Mauro Causa:            Locality and non-locality. It is possible to cut a system governed by quantum mechanics
 
* Mauro Causa:            Locality and non-locality. It is possible to cut a system governed by quantum mechanics
* Guanhua Chen:            Penetrating Potential Barrier One Hundred Percent
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* Guanhua Chen:            Penetrating a potential barrier one hundred percent
 
* Jerzy Cioslowsky:        All you always wanted to know about many-electron harmonium atoms
 
* Jerzy Cioslowsky:        All you always wanted to know about many-electron harmonium atoms
 
* Claude Daul:            Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
 
* Claude Daul:            Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations

Dernière version du 23 septembre 2011 à 19:44

Kathmandu 2012 Workshop on Theoretical Chemistry: Atoms, molecules and solids: models and concepts

Program:

  • 30 April 2012: Arrival
  • 4 May 2012: Departure


Participants :


Talks :

  • Helen van Aggelen: Variational optimization of second order density matrices for chemistry
  • Paul Ayers: What Should One Do When Electronic Structure Methods Aren’t Good Enough? Machine-Learning Methods for Molecular Properties
  • Roi Baer: Dogmatic and Pragmatic Spirits in Density Functional Theory
  • Daniel Borgis: Classical Density Functional Theory and its Application to Chemistry
  • Benoit Braida: Recent trends in ab initio Valence Bond methods
  • Patrick Bultinck: Chemical verification of new quantum chemical methods
  • Carlos Cardenas: Navigating the Hard-Soft Acids-Bases Principle
  • Mauro Causa: Locality and non-locality. It is possible to cut a system governed by quantum mechanics
  • Guanhua Chen: Penetrating a potential barrier one hundred percent
  • Jerzy Cioslowsky: All you always wanted to know about many-electron harmonium atoms
  • Claude Daul: Prediction of single-molecular magnets with open d- or f-shells by theoretical calculations
  • Etienne Derat: Models for complex bioinorganic systems: a tool for future design?
  • John Dobson: TBA (vdW)
  • Matthias Ernzerhof: Non-Hermitian quantum mechanics and density functional theory
  • Thomas Frauenheim: TBA
  • Patricio Fuentealba: The richness of the dynamics of clusters and molecules
  • Trygve Helgaker: Density-functional theory in magnetic fields
  • Philippe Hiberty: Valence Bond Theory and Reactivity: Correlation Between the Diradical Character of 1,3-Dipoles and their Reactivity Toward Ethylene and Acetylene
  • Wenjian Liu: Relativistic correlation
  • Alexis Markovits: The Active Role of the Surface in Heterogeneous Catalysis
  • Christian Minot: Reducibility of metal oxides
  • Debashis Mukherjee: Reflections on interplay of dynamical and static correlations : paradigms and approaches
  • Mario Piris: Can NOFT bridge the gap between DFT and WFT?
  • Dennis Salahub: Electron transfer and other reactions in proteins – towards an understanding of the effects of quantum decoherence
  • W.H.E. Schwarz:
                          Descriptive and Explanative Concepts of Theory for Chemistry /
                          Unusual Bonding by the 5f-6d-6p-7s Valence Shell of Actinoids
  • Peter Schwerdtfeger:
                          High Pressure Simulations – Squeezing the Hell out of Atoms / 
                          TOWARDS THE FIRST MEASUREMENT OF PARITY VIOLATION IN CHIRAL MOLECULES – NEW ATTEMPTS AND FUTURE PROSPECTIVE / 
                          Toward an Accurate Description of Rare Gas Phases / 
                          Beyond the Periodic Table – Going for the Superheavy Elements / 
                          The Pseudopotential Approximation / 
                          Bound state quantum electrodynamics for the valence shell in heavy many-electron atoms/
                          Beyond the Standard Model - the Variation of Fundamental Constants in Space-Time
  • Gustavo Scuseria: Symmetry breaking & restoration
  • Tomasz Wesolowski: Joining seamlessly microscopic and macroscopic levels of description of matter: challenges and perspectives for modelling methods based on Frozen-Density Embedding Theory
  • Weitao Yang: TBA

Practical information (hotel)