Posters at ESQC-03, Tjörnarp
- Berger Arjan
- Implementation of the Vignale-Kohn functional.
- Blomberg Mattias
- A Computational Study of Myoglobin Working as a
Nitric Oxide Scavenger.
- Caricato Marco
- Excited states in solution through semiempirical methods.
- Carlqvist Peter
- Rational Design of CALB.
- Diedrich Christian
- On the applicability of TDDFT, CC2 and MR methods
for the calculation of electronic circular dichroism spectra.
- Emmanuele Emmanuela
- Computational study of 1,3-benzodioxide in its
S
state.
- Fromager Emmanuel
- Relativistic shape-consistent ECP and chemical
applications (calculations on actinides complexes).
- Gaston Nicola
- The structure of small mercury clusters.
- Gerenkamp Mareike
- Unexpected Radical Substitution Reaction of a
Titanium-Oxygen Bond:
Quantum Chemical Investigation of a Catalytic
Domino Reaction Sequence.
- Glöß Andreas
- MP2-R12 calculations on the Interaction of Dihydrogen
with conjugated
-electron Systems.
- Gomez Isabel
- Thermal and Photochemical Ring-Closure of Merocyanine
Compounds. A CASSCF Investigation.
- Götz Andreas
- LEDO-DFT: TURBOMOLE implementation.
- Hammond Jeff
- PCET vs. HAT in Ribonucleotide Reductase: a DFT study.
- Høst Stinne
- Ab initio studies of the noble gas compounds HArF and HNeF.
- Infante Ivan
- A QM/MM study of aqueous solvation of the uranyl
fluoride [UO2F4
] complex.
- Jeranko Timo
- Photodissociation Dynamics of the Oxygen Molecule.
- Junquera-Hernández José Miguel
- Electric Quadrupole Moment of Cl2:
Size-Consistent ab initio calculations.
- Kittusamy Senthilkumar
- Effect of structural fluctuations on charge
transport in columnar -stacked molecules.
- Kollias Alexander
- Response Surface Methodology in Quantum Monte Carlo:
Application to geometry optimization of COH2.
- Kuppens Tom
- Vibrational Circular Dichroism as a tool for the
determination of the stereochemistry and the effect of DFT
integration grids.
- Lahav Doron
- Prediction of Electronic Excited States of Adsorbates on
Metal Surfaces from first Principles.
- May Andy
- Density Fitting in Explicitly Correlated Electronic
Structure Theory.
- Nguyen Thanh Lam
- A theoretical re-evaluation of the heat of formation
of phenylcarbene.
- O'Neill Darragh
- Wigner Intracules and Electron Correlation.
- Patzschke Michael
- Why are hexavalent uranium cyanides rare while U-F
and U-O bonds are common and short?
- Pelzer Silke
- Ligand effects on the Iron(III) catalysed Michael Reaction.
- Rappoport Dmitrij
- Analytical RI-TDDFT gradient methods.
- Romaniello Pina
- ADF-BAND description of metallic response.
- Stoyanova Alexandrina
- Correlated wave functions for
description of the excited states in extended systems.
- David Tew
- Full-dimensional calculation of the vibrations of malonaldehyde -
the Internal Coordinate Path Hamiltonian.
- Valcarcel Ana
- Comparative DFT study of the adsorption of
1,3-butadiene, 1-butene and 2-cis/trans-butenes on the Pt(111) and
Pd(111) surfaces.