International Conference on
Applied Density Functional Theory
January 14-17, 2001

dedicated to Karlheinz Schwarz
on occasion of his 60th birthday

Honorary Chairman: Walter Kohn

Scientific Program

January 14
January 15
January 16
January 17


The Conference
Conference Book
Information Organization

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"

A. J. Abkowicz-Bienko, 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 YAlO3 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, Zaoui, H. Aourag
FP-LAPW 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 df-mm 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 Diels-Alder Reactions of o-quinodimethanes : Influence of Aromaticity

A. R. de Souza, J. R. Sambrano
Density functional study of Guanine-Guanine 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
Density-functional 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: Density-Functional calculations

Zhiqiang Li, John S. Tse and Uehara Kentaro
Phonon band structures and Resonant Scattering in Na8Si46 and Cs8Sn46 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 Two-Level 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 Time-Dependent DFT Theory for Superconducting Clusters

E. V. Ludena
Highly accurate kinetic energy functional based on local-scaling transformations

A. T. Macias, J. E. Norton
Density Functional Study of Cation-Pi 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 Electron-Positron Pair Production in Intense Laser Field and in Heavy Atomic Nucleus Collisions

Tiziana Marino, Nino Russo and Marirosa Toscano
Potential energy surfaces for a-alanine and alkali metal ions (Li+, Na+, K+) gas-phase interactions. A density functional study

Hidemi Nagao, Kiyoshi Nishikawa
Density functional theory without Born-Oppenheimer approximation

T. Ohnuma, M. Nagano and K. Nemoto
Electronic structures and optical properties of (AlAs)m/(GaP)n strained short-period superlattices

W. Piskorz
On the molecular mechanism of the C-H bond cleavage promoted by the methane -- vanadium oxide cluster interaction

V. N. Polischuk
New Forms of Polarization Density Functionals in Calculations of the Wan-der-Waals Diatomic Systems

M. J. Ramos, A. L. Magalhaes and S. R. R. S. Madaíl
DFT studies on the solvated formate ion

C. Lacaze-Dufaure, 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 DFT-Criterion for Phase Transition Mechanisms

Kenichi Takarabe
Optical Properties of beta-FeSi2 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 La1-xCaxMnO3 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 AuSb2 and related compounds

K. Weinmeier, P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, R. Resel
High Pressure Studies of Anthracene: Optical, Structural and Electronic Properties from First-Principles

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: 2001-01-09

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