Kuusamo 2001 Abstracts

PDF-files are now available.

Speakers

Prof. Lester S. Andrews
Department of Chemistry
University of Virginia, Charlottesville
USA

• Reactions of Laser-Ablated U Atoms with CO and Ar, Kr and Xe. Infrared Spectra and Density Functional Calculations for Triplet CUO (ps) (pdf)

Prof. Evert Jan Baerends
Department of Chemistry
Vrije Universiteit, Amsterdam
The Netherlands

• Time-Dependent DFT Calculations for Excitation Spectra of Porphyrines and Phthalocyanines (ps) (pdf)

Dr. Maria Barysz
Department of Chemistry
University of Torun
Poland

• Exact Infinite-Order Two-Component Theory for Relativistic Quantum Chemistry (ps) (pdf)

Dr. Henrik G. Bohr
Department of Physics
The Technical University of Denmark, Lyngby
Denmark

• Transitions in the Quantum Protein (ps) (pdf)

Prof. Jerzy Cioslowski
Department of Chemistry and Supercomputer Computations Research Institute
Florida State University, Tallahassee
USA

• Recent Advances in the Density Matrix Functional Theory (ps) (pdf)

Prof. Knut Fægri
Department of Chemistry
University of Oslo
Norway

• 4-Component Calculations for Molecules with Heavy Atoms (ps) (pdf)

Prof. Jürgen Gauß
Institut für Physikalische Chemie
Johannes-Gutenberg-Universität, Mainz
Germany

• Recent Advances in the Accurate Calculation of NMR Parameters (ps) (pdf)

Dr. Thomas Heine
Department of Physical Chemistry
University of Geneva
Switzerland

• Calculation of NMR Chemical Shifts Using a Density-Functional Based Tight-Binding Scheme - Application to Fullerene Derivatives (ps) (pdf)

Prof. Bernd Heß
Physikalische und Theoretische Chemie
Friedrich-Alexander-Universität, Erlangen
Germany

• Calculations on Transition Metal Complexes (ps) (pdf)
• Additional information (web page)

Prof. Karl Jalkanen
Department of Molecular Biophysics
German Cancer Research Center, Heidelberg
Germany

• Experimental and Theoretical Analysis of the Vibrational Absorption (VA), Vibrational Circular Dichroism (VCD), Raman and Raman Optical Activity (ROA) Spectra of Amino Acids and Peptides in Aqueous Solution (ps) (pdf)

Prof. Jukka Jokisaari
Department of Physical Sciences
University of Oulu
Finland

• Experimental Determination of NMR Tensors Utilizing LCNMR Spectroscopy and Comparison with the Computed Ones (ps) (pdf)

Prof. Uzi Kaldor
School of Chemistry
Tel Aviv University
Israel

• Intermediate Hamiltonian Coupled Cluster Method: Even More Accurate Transition Energies of Heavy Atoms (ps) (pdf)

Prof. Martin Kaupp
Institut für Anorganische Chemie
Universität Würzburg
Germany

• Density Functional Calculations of EPR Parameters (ps) (pdf)

Prof. Thomas M. Klapötke
Department of Chemistry
Ludwig-Maximilians-Universität, München
Germany

• Computational and Experimental Nitrogen and Halogen Chemistry (ps) (pdf)
• Additional information (web page)

Prof. Werner Kutzelnigg
Lehrstuhl für Theoretische Chemie
Ruhr-Universität, Bochum
Germany

• Relativistic Theory in Terms of Two-Component Spinors (ps) (pdf)

Dr. Leif Laaksonen
CSC-Tieteellinen Laskenta Oy
Espoo
Finland

• From Numerical Wavefunctions to Molecular Graphics (ps) (pdf)

Prof. Leonti Labzowsky
Institute of Physics
St. Petersburg State University
Russia

• QED Effects in Heavy Atoms (ps) (pdf)

Prof. Sven Larsson
Department of Physical Chemistry
Chalmers University of Technology
Sweden

• Electron Pair Currents in Electronic Ground States (ps) (pdf)
• Additional information (web page)

Prof. Paolo Lazzeretti
Dipartimento di Chimica
University of Modena
Italy

• Theoretical Determination of Nuclear Magnetic Shielding in Planar Benzene Isomers (ps) (pdf)

Dr. Wenjian Liu
Max-Planck-Institut für Physik
Komplexer Systeme, Dresden
Germany

• Comprehensive Relativistic Ab Initio and Density Functional Theory Studies on PtH, PtF, PtCl, and Pt(NH₃)₂Cl₂ (ps) (pdf)

Prof. Lawrence L. Lohr Jr.
Chemistry Department
University of Michigan, Ann Arbor
USA

• REX: A Stepping Stone from Hückel Theory to Relativistic Quantum Chemistry
  Proton Spin Relaxation in Paramagnetic Complexes (ps) (pdf)

Prof. Per-Åke Malmqvist
Theoretical Chemistry
Chemical Center, University of Lund
Sweden

• Spin-Orbit Calculations from Spin-Free RASSCF Wave Functions (ps) (pdf)

Prof. Colin James Marsden
Laboratoire de Physique Quantique, IRSAMC
Université Paul Sabatier, Toulouse
France

• Computational Studies of Systems Related to the Uranyl Ion, UO₂²⁺ (ps) (pdf)

Dr. Paul Maslen
Department of Chemistry
Rutgers University, Camden NJ
USA

• Symmetry Based Determination of Relativistic Wave Equations (ps) (pdf)

Prof. Jeppe Olsen
Department of Chemistry
University of Aarhus
Denmark

• Nonrelativistic and Relativistic General Coupled Cluster Theory (ps) (pdf)

Dr. Mika Pettersson
Laboratory of Physical Chemistry,
University of Helsinki
Finland

• Exploring the Frontiers of Rare Gas Reactivity: Experimental and Computational Characterization of HArF and HKrF (ps) (pdf)

Dr. Kenneth Ruud
Department of Chemistry
University of Tromsø
Norway

• Vibrational Effects on Electric and Magnetic Properties of Large Molecules (ps) (pdf)
• Pictures!

Dr. Ulrike Salzner
Department of Chemistry
Bilkent University, Ankara
Turkey

• Theoretical Design of Conduction Polymers (ps) (pdf)

Dr. Trond Saue
Department of Chemistry
University of Tromsø
Norway

• Linear Response at the 4-Component Relativistic Density Functional Level: Theory and Applications (ps) (pdf)

Dr. Annette Schier
Anorganische und Analytische Chemie
Technische Universität, München
Germany

• Closed-Shell Interactions Between Metals: Excitements and Disappointments in the Laboratory of a Gold Chemist (ps) (pdf)
• Additional information (web page)

Prof. Helmut Schwarz
Institut für Chemie
Technische Universität, Berlin
Germany

• Unbottleable Molecules Generated by Collision Induced Electron Transfer in the Gas Phase: An Intersection of Experiment and Theory (ps) (pdf)
• Additional information (web page)

Prof. Peter Schwerdtfeger
Department of Chemistry
University of Auckland
New Zealand

• Nuclear Multipole Moments - A Torturous Way for Quantum Chemistry (ps) (pdf)

Prof. Konrad Seppelt
Institut für Anorganische und Analytische Chemie
Freie Universität, Berlin
Germany

• Chemistry of the Noble Gases and Noble Metals (ps) (pdf)

Prof. Hermann Stoll
Institut für Theoretische Chemie
Universität Stuttgart
Germany

• Relativistic Energy-Consistent Pseudopotentials: New Developments and Benchmark Calculations (ps) (pdf)

Prof. Jonathan Tennyson
Department of Physics and Astronomy
University College London,
United Kingdom

• High Accuracy Ab Initio Calculations of Rotation-Vibration Spectra (ps) (pdf)
• Additional information (web page)

Prof. Ajit J. Thakkar
Department of Chemistry
University of New Brunswick
Canada

• Electron Momentum Densities Near Zero Momentum (ps) (pdf)

Prof. Walter Thiel
Max-Planck-Institut für Kohlenforschung
Mülheim an der Ruhr
Germany

• Identification and Characterisation of Reactive Molecules: Interplay of Ab Initio Calculations and Spectroscopic Studies (ps) (pdf)

Prof. Miroslav Urban
Department of Physical Chemistry
Comenius University, Bratislava
Slovakia

• Accurate Coupled Cluster Calculations of Molecular Properties: Electron Affinities and Polarizabilities of O₂ and CN and the Second Hyperpolarizability of O₂ (ps) (pdf)

Dr. Lucas Visscher
Department of Theoretical Chemistry
Vrije Universiteit, Amsterdam
The Netherlands

• Relativity and Electron Correlation in Molecules. Calculation of Molecular Properties Using the Dirac-Breit Hamiltonian (ps) (pdf)

Posters

• Validation of Meta-GGA and Hybrid Exchange-Correlation Functions in DFT Calculations of Magnetic Resonance Parameters (ps) (pdf)

Mr. Raphael Berger
Anorganische und Analytische Chemie
Technische Universität, München
Germany

• Calculations on [Be₃O(OCOR)₃]⁺ Cations (ps) (pdf)
• Additional information (web page)

Mr. Stefano Corni
Scuola Normale Superiore, Pisa
Italy

• Size-Dependency of Energies and Recombination Rates in Strain-Induced Quantum Dots (ps) (pdf)

Dr. Martin Diefenbach
Institut für Chemie
Technische Universität, Berlin
Germany

• HCN-Synthesis from Methane and Ammonia: Mechanisms of Pt⁺-Mediated C-N Coupling (ps) (pdf)

Dr. Ephraim Eliav
School of Chemistry
Tel Aviv University
Israel

• Intermediate Hamiltonian Relativistic Multireference Coupled Cluster Methods: Theory and Applications (ps) (pdf)

Dr. Anton Hammerl
Department of Chemistry
Ludwig-Maximilians-Universität, München
Germany

• Does Tetrazolepentazole Exist? (ps) (pdf)
• Full poster (pdf)

Dr. Thomas Heine
Department of Physical Chemistry
University of Geneva
Switzerland

• NMR Chemical Shielding Tensors in High Temperature Cuprate Superconductors (ps) (pdf)
• ²⁹Si NMR Calculations for Silanes and Their Derivatives (ps) (pdf)

Dr. Terttu I. Hukka
Institute of Materials Chemistry
Tampere University of Technology
Finland

• Density Functional Calculations on the Optical Absorbtion Spectrum of a Porphyrin Derivative (ps) (pdf)

Mr. Mikael P. Johansson
Department of Chemistry
University of Helsinki
Finland

• Change in Electron and Spin Density Upon Electron Transfer to Haem a (ps) (pdf)
• Full Poster (pdf)

Mr. Jonas Jusélius
Department of Chemistry
University of Helsinki
Finland

• Assessing Aromaticity Using the Aromatic Ring Current Shielding Method (ps) (pdf)

Ms. Anu Kantola
Department of Physical Sciences
University of Oulu
Finland

• Experimental and Theoretical Determination of the ¹H and ¹³C Shielding Tensors in Methyl Halides (ps) (pdf)

Prof. Vladimir Kellö
Department of Physical Chemistry
Comenius University, Bratislava
Slovakia

• Dipole Moments of Early-Transition Metals Mononitrides (ps) (pdf)

Dr. Jacek Kobus
Instytut Fizyki
Uniwersytet Mikolaja Kopernika, Torun
Poland

• Finite Difference Hartree-Fock Method: Developments and Applications (ps) (pdf)

Mr. Jarno Komulainen
Department of Chemistry
University of Oulu
Finland

• Ab Initio and DFT Calculations of Eight Membered Chalcogen Rings Using Effective Core Potentials (ps) (pdf)

Mr. Perttu Lantto
Department of Physical Sciences
University of Oulu
Finland

• Relativistic Spin-Orbit Coupling Effects on Secondary Isotope Shift of ¹³C Nuclear Shielding in CX₂ (X = O, S, Se, Te) (ps) (pdf)

Dr. Jan Lundell
Laboratory of Physical Chemistry
University of Helsinki
Finland

• Anharmonic Vibrational Spectroscopy Calculations for Rare Gas Containing Hydrides (ps) (pdf)
• Additional information (web page)

Dr. Lilia Magnko
Institut für Theoretische Chemie
Universität Stuttgart
Germany

• The Local Correlation Method as a Tool for Studying the Metallophilic Interaction (ps) (pdf)

Dr. Laurent Maron
Laboratoire de Physique Quantique
Université Paul Sabatier
France

• Interplay Between Spin-Orbit Coupling and Correlation (ps) (pdf)

Prof. Athanassios Nicolaides
Department of Chemistry
University of Cyprus, Nicosia
Cyprus

• Ground and Excited States of m-Phenylenecarbenonitrides (ps) (pdf)

Dr. Mika Porento
Department of Chemistry
University of Joensuu
Finland

• Theoretical Studies on Air-Froth Flotation of Sulphide Minerals: Interaction of Different Collectors with Cu¹⁺, Cu²⁺, Zn²⁺ and Pb²⁺ Ions (ps) (pdf)

Dr. Nino Runeberg
Department of Chemistry
University of Helsinki
Finland

• Theoretical Studies on New Rare-Gas Compounds (ps) (pdf)

Prof. Joanna Sadlej
Faculty of Chemistry
Warsaw University
Poland

• The Spin-Spin Coupling Constants Transmitted Through van der Waals Interactions (ps) (pdf)

Dr. Michael Seth
Department of Chemistry
University of Calgary
Canada

• Pseudopotentials for Superheavy Elements (ps) (pdf)

Mr. Michal Straka
Department of Chemistry
University of Helsinki
Finland

• Ab Initio Studies on New Actinide Species (ps) (pdf)

Prof. Laszlo von Szentpaly
Department of Chemistry
The University of the West Indies, Kingston
Jamaica

• Universal Potential Function and Electronegativity Equalization: Transferable Bond Energies from a Charge-Consistent Model (ps) (pdf)

Dr. Henryk Szymusiak
Department of Technology and Environmental Protection
Faculty of Commodity Science
Poznan University of Economics
Poland

• Structure and Binding Sites of Most Stable Chelates of Neutral, Mono- and Di-Deprotonated Forms of Quercetin with Divalent Metal Cations (ps) (pdf)

Prof. Toomas Tamm
Department of Chemistry
Tallinn Technical University
Estonia

• Ab-Initio Calculation of Redox Potentials of Titanium Cations in Solution (ps) (pdf)

Dr. Juha Vaara
Department of Chemistry
University of Helsinki
Finland

• Magnetic-Field-Induced Quadrupole Splitting in Gaseous and Liquid ¹³¹Xe NMR: Quadratic and Quartic Field Dependence (ps) (pdf)

Prof. Arlen Viste
Department of Chemistry
Augustana College, Sioux Falls, SD
USA

• Phosphonosulfonate(3-) O₃PSO₃^3- and Related Ions (ps) (pdf)
• Additional information (web page)

Prof. Ryszard Zielinski
Department of Technology and Environmental Protection
Faculty of Commodity Science
Poznan University of Economics
Poland

• Some Aspects of DFT/GIAO/B3LYP Computations for NMR Chemical Shifts and Proper Assignments for Quaternary Ammonium Salts (ps) (pdf)