Program  Poster Session
Talks  Posters
The poster session will take place on Monday, January 15, 2001 from
16:00 to 18:00 hrs.
Poster boards are 2 meters high and 1 meter in width.
Posters can be put up already on Sunday, January 14, 2000.
If you have questions regarding your poster please don't hesitate
to contact dft2001@physics.at"

A. J. AbkowiczBienko, Z. Latajka
The theoretically predicted infrared spectra of 1:1 and 1:2 sulfuric
acid complexes with carbon dioxide.
Sergey Vladimirovich Ambrosov
Density Functional and Perturbation Theory Calculations of the
Nonlinear Selective Photoprocesses in Atoms and Molecules
M. Sznajder, D.M. Bercha
Manifestation of the elementary energy bands in the band structure
of the YAlO_{3} and SbSI crystals
T. Borowski
Electronic and geometrical structure of the active site in lipoxygenases.
E. Gaudin, F. Boucher, and M. Evain Some factors
governing Ag^{+} and Cu^{+} low coordination in
chalcogenide environments
B. Bouhafs, A.li Zaoui, H. Aourag
FPLAPW calculation of relativistic effects on the energy bands of
BSb.
J.L.F. Da Silva , Catherine Stampfl, Matthias Scheffler
Adsorption of Xe atoms on metal surfaces: surprising results and understanding  a DFT study
Giorgio De Luca
Combined dfmm study in zeolites
Frank De Proft, P. Geerlings
DFT Calculation of EPR Spectroscopic
Properties of Radiation induced
Radicals in Sugars
Frank De Proft, P. Geerlings, M. Manoharan
Ab Initio and Density Functional Theory Study of the DielsAlder
Reactions of oquinodimethanes : Influence of Aromaticity
A. R. de Souza, J. R. Sambrano
Density functional study of GuanineGuanine base pair.
Grzegorz Gajewski, Z. Latajka
Theoretical study of the hydrogen bonding in cobaltous and chromous acid.
A. V. Glushkov
Accurate Density Functional and QED Perturbation Theory
Calculation of the Heavy and Super Heavy Elements Atoms and Ions and
Multicharged Ions Structure With Account Nuclear Size Effect and
QED Corrections
G. B. Grad
Ab initio band structure calculations of hexagonal boron nitride formed on the Ni(111) surface
A. R. Jaszewski, J. Jezierska
Hybrid density functional approach to the calculation of the EPR
parameters: hyperfine couplings as a structural criterion for
the paramagnetic centers
V. P. Kozlovskaya
Densityfunctional and ab initio perturbation theory calculations of the ground and excited electron states and spectroscopic characteristics for diatomic molecules
A. A. Kubasov, Ya. V. Tikhii, N. F. Stepanov, E. B. Lin'kova
DFT approach to modeling the behavior of some molecules on Lewis
centers of zeolites
I. V. Kuklina
multielectron systems in superstrong magnetic field: DensityFunctional calculations
Zhiqiang Li, John S. Tse and Uehara Kentaro
Phonon band structures and Resonant Scattering in Na_{8}Si_{46} and Cs_{8}Sn_{46} Clathrates
Pawel Lipkowski, A. Koll
Intramolecular hydrogen bonding in aminoalcohols. A quantum mechanical approach.
A. V. Loboda
Density Functional Approach to Multistable Systems on
Semiconductors and TwoLevel Mediums. Density Functional and
Response Functions Approach in the Neural Networks Theory
N. S. Loboda
Relativistic DFT Calculations of Carbon, Alkali, Heavy Atoms
Clusters. Quasiparticle TimeDependent DFT Theory for
Superconducting Clusters
E. V. Ludena
Highly accurate kinetic energy functional based on localscaling transformations
A. T. Macias, J. E. Norton
Density Functional Study of CationPi Interactions between
a Calixarene Model and Alkali Metal Cations: Structural
and Energetic Consequences of Complexation.
S. V. Malinovskaya
Quantum Electrodynamics Density Functional Calculations of the
ElectronPositron Pair Production in Intense Laser Field and in
Heavy Atomic Nucleus Collisions
Tiziana Marino, Nino Russo and Marirosa Toscano
Potential energy surfaces for aalanine and alkali metal ions (Li+, Na+, K+) gasphase interactions.
A density functional study
Hidemi Nagao, Kiyoshi Nishikawa
Density functional theory without BornOppenheimer approximation
T. Ohnuma, M. Nagano and K. Nemoto
Electronic structures and optical properties of (AlAs)_{m}/(GaP)_{n} strained shortperiod superlattices
W. Piskorz
On the molecular mechanism of the CH bond cleavage promoted by the methane 
vanadium oxide cluster interaction
V. N. Polischuk
New Forms of Polarization Density Functionals in Calculations of
the WanderWaals Diatomic Systems
M. J. Ramos, A. L. Magalhaes and S. R. R. S. Madaíl
DFT studies on the solvated formate ion
C. LacazeDufaure, T. Mineva, N. Russo
Reactivity of Mo and Mo2 toward NH3, C2H4 and C3H6
E. Sicilia, N. Russo
Reaction of Sc+ (1D, 3D) with H2O, NH3 and CH4: a Density Functional Study
M. B.Smirnov, V.P. Krainov
Structure of Large Cluster
Klaus Stoewe, F. R. Wagner
Electronic Band Structure of TlTe
A. C. Stückl
A New DFTCriterion for Phase Transition Mechanisms
Kenichi Takarabe
Optical Properties of betaFeSi2 under pressure
Nino Russo, Marirosa Toscano
Lithium affinity for DNA and RNA nucleobases. The role of the theoretical information in the elucidation of the mass spectrometry data
F. Totti, A. Bencini, D. Gatteschi
Electronic Structure of La1xCaxMnO3 Systems: a molecular and periodic approach.
M. Matsumoto, M. Tokii, Shinya Wakoh, I. Matsumoto
Compton profiles using WIEN code
R. Weihrich, A. C. Stückl, K.J. Range
DFT calculations on stability and charge transfer
in AuSb_{2} and related compounds
K. Weinmeier, P. Puschnig, C. AmbroschDraxl, G. Heimel, E.
Zojer, R. Resel
High Pressure Studies of Anthracene: Optical, Structural and Electronic
Properties from FirstPrinciples
M. Witko, I. Czekaj, R. Tokarz, A. Haras
Electronic Structure of Binary Vanadium Oxides: DFT Cluster Model Studies
W. Zierkiewicz, D. Michalska, D.C. Bieñko and W. Wojciechowski
Density Functional and MP2 Predictions for Problematical Normal Modes of Phenol and Benzene.
Paul Ziesche
The Pair Density Functional of the Kinetic
Energy and Its Simple Scaling Property
Last update: 20010109
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