EUROPEAN SUMMERSCHOOL IN QUANTUM CHEMISTRY
(ESQC-00)
Poster presentations, Saturday, Sept 23, 2000
- Valentine Ananikov:
- A theoretical study of catalytic triple bond activation and C-C coupling on Pt(IV) complexes.
- Ivana Antol:
- Acidity of benzocyclopropene in low-lying singlet excited states.
- Igor Avilov:
- Excited state properties of porphyrins and their chemical dimers with nitro groups.
- Eugeniusz Bednarz:
- Complex energy Schrödinger equation in explicitly correlated basis sets.
- Malgorzata Biczysko:
- Solvent effect on structures and vibrations of H-bonded ammonia-hydrogen halide complexes.
- Daniel Boese:
- New exchange-correlation density functionals.
- Benoit Braida:
- Three-electron bonds in radical ions.
- John Philip Cole:
- Ab initio calculations of combustion reactions.
- Norge Cruz-Hernández:
- DFT and molecular dynamics simulations of Pd deposition on the
-Al2O3
(0001) surface.
- David Domínguez-Ariza:
- Towards ab initio modelling of electron transfer reactions at electrodes.
- Æleen Frisch:
- Comparing model chemistries.
- Ana Gallegos Saliner:
- Molecular quantum similarity measures: Applications in quantitative structure-activity relationships.
- Victor Geskin:
- Interpretation of finite-field molecular hyperpolarizabilities via real-space contributions:
Application to
-conjugated oligomers.
- Ferdinand Grozema:
- Ab initio study of the spatial extent of polarons on thiophene chains.
- Myrta Gruening:
- Shape corrections to exchange-correlation Kohn-Sham potentials: application to molecular response
calculations of excitation energies.
- Sergey Gusarov:
- Ab initio calculations dynamic hyperpolarizabilities by combination of perturbation theory
with finite field method.
- Vildan Güner:
- AM1 Study on the mechanism of the dichloroketene-imine cycloaddition reaction.
- Essam Hammam:
-
Ab Initio
Molecular Orbital Calcualions on NO+(H2O)n Cluster Ions: Formation of
protonated Water Clusters from NO+(H2O)n and Relevance to Atmospheric
Chemistry
- Argyro Hatzopoulou:
- Conformational aspects of poly(dimethylsilaethylene) based on quantum chemistry calculations.
- Siegfried Höfinger:
- GREMLIN - a DSCF Hartree-Fock program.
- Miroslav Ilias:
- Calculations on spin-orbit effects based on all-electron two-component spinors.
- Roberto Improta:
- Structure and properties of polypeptides. I. Conformational equilibria of proline oligomers
(C. Benzi, N. Rega, R. Improta and V. Barone.)
- Roberto Improta:
- Structure and properties of polypeptides. II. The treatment of solvation effects.
(N. Rega, R. Improta, C. Benzi and V. Barone.)
- Roberto Improta:
- Structure and properties of polypeptides. III. A periodic boundary condition method for studying
inifinite biopolymers. (R. Improta, C. Benzi, N. Rega and V. Barone.)
- Lasse Jensen:
- Static and frequency-dependent polarizability tensors for carbon nanotubes.
- Mihály Kállay:
- Computing coupled-cluster wave functions with arbitrary excitations. Convergence of coupled-cluster series.
- Ioannis S.K. Kerkines:
- Bonding and structure of the transition metal diatomic carbides MC+,
M = Sc, Ti, V and Cr.
(I.S.K. Kerkines and A. Mavridis.)
- Tapani Kinnunen:
- A density functional study of the catalytic carbonylation of methanol.
- Ivan Ljubic:
- Reactions of ethene and its monohalogenated derivatives with ozone. A multireference approach.
- Thomas Loerting:
- Kinetics of water mediated proton transfer in our atmosphere.
- Begoña Milian:
- Molecular and electronic structures of quinonoid oligothiophenes: Evolution upon reduction.
- Irene Miquel:
- Ab Initio and VTST study of the N(2D)+O2 reaction.
- Nelaine Mora-Diez:
- A quantum chemical and classic transition state theory study of the hydrogen-abstraction reaction
from substituted aldehydes (XCHO: X= F, Cl, H, CH3) by OH radicals: An explanation for negative
activation energies.
- Nelaine Mora-Diez:
- Effects of methyl groups on the excited states of naphthalene.
A principal component analysis (PCA) application to theoretical chemistry.
- Sergey E. Nefediev:
- Effect of substituents on first hyperpolarizability of push-pull polyenes. Quantum-chemical study.
- Magdalena Pecul:
- The calculations of the spin-spin coupling constants through nonbonded interactions.
- Jordi Poater-Teixidor:
- Analysis of electron pairing reorganization in a series of chemical reactions.
- Yevgeniy Podolyan:
- Protonation of nucleic acid bases. A comprehensive post-Hartree-Fock study of the energetics
and proton affinities.
- Silke Reinhardt:
- Solvent effects in the reaction of boron trichloride with ammonia - a Car-Parrinello MD study.
- Indranil Rudra:
- Quantum hysteresis in magnetic clusters.
- Emanuele Scifoni:
- Interaction forces and microscopic dynamics of ionized helium clusters.
- Atte Sillanpää:
- A theoretical study of aqueous Al(OH)3
using Car-Parrinello molecular dynamics.
- Aude Simon:
- Activation of methane by W+ in the gas phase.
- Aude Simon:
- A Valence bond analysis of the 1-2 hydrogen shift in HCN and isovalent systems.
- Adalgisa Sinicropi:
- "Quenching path" mapping for
organic chromophores.
- Alessandro Troisi:
- A definition of diabatic states for the calculation of vibronic coupling.
- Valera Veryazov:
- Electronic structure of NiCl2 crystal: HF vs. DFT.
- Valentina Vetere:
- Modeling f-elements complexes. A DFT study.
- Henryk Witek:
- Removing intruder states in multireference perturbation theory.
