EUROPEAN SUMMERSCHOOL IN QUANTUM CHEMISTRY 2001

Poster presentations, Saturday, Aug 25, 2001

Francesco Aquilante
Electronic Excited States of Organic Chromophores in Solution: a Continuum Solvation Quantum Mechanical Description
Alán Aspuru-Guzik
The Fermion Monte Carlo method for electronic structure
Regla Ayala
Development of first-principles halide-solvent interaction potential: The bromide anion - water case
Yannick Carissan
A new method for modelling spectator chemical groups in ab initio calculations : effective group potentials
Paulo Couto
Hydrogen Bonding and Energetic Properties in Hydrogen Chloride and Hydrogen Fluoride Clusters
Thuy-Linh Dinh-Truong
Prediction of d-d spectra of Hexaaquairon (III) complex
Nicole Doelker
The Effect of the Trans Axial Ligand of Cobalamin on the Co-C Bond Cleavage
Luca Frediani
Solvation near interfaces: a continuum model with applications
Alexander Gaenko
Investigation of the intermolecular SET-reactions in aliphatic polynitro compounds
Giovanni Ghigo
Multireference Perturbation Theory Study of the Methylperoxyl Radical Self-Reaction
Robert W. Gora
The influence of polarizable continuum on the intermolecular interactions in solution.
Laura Gregerson
Solvation Methods Development from first principles: COSGMS
Gerrit Groenhof
The Signal Transduction Mechanism of Photoactive Yellow Protein
Rita Guedes
Energetics and Structure of Thiophenol and Substituted Thiophenols
Nicolais Guevara
Information Theory and Electron Correlation.
Naomi Haworth
Determination of Accurate Quantum Chemical Energies and Heats of Formation for Phosphorus Compounds
Kasper Planeta Jensen
Symmetry Breaking and the Löwdin Dilemma
Mikael Johansson
Electron Densities in Haems of the Respiratory System
Apostolos Kalemos
An Accurate Description of the Ground and Excited States of SiH
Jesper Wisborg Krogh
General Coupled Cluster Methods
Celine Leonard
The Vibrational Levels of Ammonia
Christian Mück-Lichtenfeld
Construction of a Parallel Computer from Standard PCs - Performance in Quantum Chemical Calculations
Rajendra Prasad
Ab initio studies of hyperfine interactions in NCO and CNO transients
Oscar Rubio-Pons
A Theoretical Insight into Photophysics of Acridine
Giacomo Saielli
DFT calculations of through-space spin-spin coupling in CH/$\pi$ interacting systems
Claire Samson
Computation of two-electrons Gaussian Integrals for wavefunctions including the correlation factor \( r_{12} \exp(-\gamma r_{12}^2) \)
Gloria Anna Ada Saracino
Magnetic Titration Curve of Nitroxide Radicals.
Eleonora Spanó
Electronic properties of new zeolitic supra-lattices.
Riccardo Spezia
A first-principles method to model perturbed electronic wavefunctions: the effect of an external homogeneous electric field
Ágnes Szabados
Optimizing level shift parameters in PT
Andrei Tokmachev
Application of group function technique to calculations of electronic structure of large molecules.
Miquel Torrent-Sucarrat
Simple rules to discern if a molecule will have non-totally symmetric vibrations that break the minimum polarizability principle
Andreas Voegele
Dynamics of water mediated proton transfer
Gaétan Weck
Approximation of the first order intermolecular energy