BULGARIAN ACADEMY OF SCIENCES
COST Chemistry

EUROPEAN COMMISSION

UNIVERSITY OF SOFIA

Sixth European Workshop on

19-24 April, 2001

Sofia, Bulgaria

List of participants

Please check to see if you are included!


1 Name: Anife Ahmedova
Address: Sofia, Bulgaria; anife@orgchm.bas.bg
Session:
Talk title:
Poster title: Tautomerism and ground state intramolecular proton transfer in the Schiff base of 2-acetyl-indane-1,3-dione

2 Name: Hristiyan Aleksandrov
Address: Sofia, Bulgaria; fhai@chem.uni-sofia.bg
Session:
Talk title:
Poster title: STM and STS on graphite: do phonon modes play a role?

3 Name: Alexander Andreev
Address: Sofia, Bulgaria; alex@clf.bas.bg
Session:
Talk title:
Poster title: Itinerant Vibronic Polarons: Self-Trapping, Local Reorientation and Band Properties

4 Name: Juan Carlos Angulo
Address: Granada, Spain; angulo@ugr.es
Session:
Talk title:
Poster title: Inverse atomic densities and uncertainty

5 Name: Vincenzo Aquilanti
Address: Perugia, Italy; aquila@impact.dyn.unipg.it
Session: ECT
Talk title: Hyperspherical and elliptic harmonics, and Sturmian orbitals in configuration and momentum space
Poster title:

6 Name: Marie-Christine Bacchus
Address: Villeurbanne, France; bacchus@lasim.univ-lyon1.fr
Session:
Talk title:
Poster title: Wave packets dynamics for rate constant calculations in ion-atom collisions

7 Name: Eric R. Bittner
Address: Huston, USA; bittner@uh.edu
Session: DMF
Talk title: Quantum dynamics and dissipation using hydrodynamic trajectories
Poster title:

8 Name: Dennis Bonatsos
Address: Attiki, Greece; bonat@mail.demokritos.gr
Session: RC
Talk title: Algebraic approaches to the structure of atomic clusters
Poster title:

9 Name: Erkki Brandas
Address: Uppsala, Sweden; erkki@kvac.uu.se
Session: RT
Talk title: On Prolate Spheroidal Wave Functions for Signal Processing
Poster title:

10 Name: Ria Broer-Braam
Address: Groningen, Holland; H.B.Broer-Braam@chem.rug.nl
Session: CM
Talk title: Core hole spectra of transition metal oxides
Poster title:

11 Name: Obis Castano
Address: Madrid, Spain; ocastano@iqfr.csic.es; Obisd.Castano@uah.es
Session: CC
Talk title: The Application of the Theory of Bifurcation to Chemical Reactions
Poster title:

12 Name: Benoit Champagne
Address: Namur, Belgium; benoit.champagne@fundp.ac.be
Session: WG8
Talk title: Theoretical Approach to the Design of Organic Molecular and Polymeric Nonlinear Optical Materials
Poster title:

13 Name: Christo Christov
Address: Sofia, Bulgaria; ch@orgchm.bas.bg
Session:
Talk title:
Poster title: 1. Calculation of tryptophylic monopoles for prediction of CD spectra of proteins
2. Calculation of CD spectra of ribonuclease A with different ionized tyrosilic residues

14 Name: Yavor Delchev
Address: Sofia, Bulgaria; ydelchev@inrne.bas.bg
Session:
Talk title:
Poster title:

15 Name: Jordanka Dimitrova
Address: Sofia, Bulgaria; dimj@orgchm.bas.bg
Session:
Talk title:
Poster title: 1. Theoretical study of the structures and stabilities of the hydrogen-bonded systems of nitric acid with various atmospheric bases
2. Ab initio prediction of the vibrational spectra of the hydrogen-bonded CO...HONO2 complexes

16 Name: Maria Dimitrova-Ivanovich
Address: Sofia, Bulgaria; dimaria@phys.bas.bg
Session:
Talk title:
Poster title:

17 Name: Nickolay Dobrodey
Address: Heidelberg, Germany; nickolay@ita.uni-heidelberg.de
Session: CM
Talk title: Strong interatomic effects accompanying core ionization of
atomic clusters
Poster title:

18 Name: Bo Durbeej
Address: Uppsala, Sweden; bo.durbeej@kvac.uu.se
Session:
Talk title:
Poster title: A Density Functional Theory Study of the Biosynthesis and Degradation of Lignin

19 Name: Venelin Enchev
Address: Sofia, Bulgaria; venelin@orgchm.bas.bg
Session:
Talk title:
Poster title: 1. Ab initio study of the tautomeric and conformational equilibrium of 2-nitroso phenol;
2. Tautomerism and ground state intramolecular proton transfer in Schiff base of 2-acetyl-indane-1,3-dione

20 Name: Erik Engdahl
Address: Uppsala, Sweden; engdahl@kvac.uu.se
Session:
Talk title:
Poster title: Computation of resonance and off-resonance, elastic specular and non-specular, branching ratios for the gas/periodically corrugated surface system He(21 meV)/Cu(115) by means of a complex rotated version
of a two-potential T-matrix formalism numerically implemented by a bi-variational procedure

21 Name: Boris Galabov
Address: Sofia, Bulgaria; galabov@chem.uni-sofia.bg
Session: RT
Talk title: HIGH LEVEL AB INITIO QUANTUM CHEMICAL PREDICTIONS OF INFRARED INTENSITIES
Poster title:

22 Name: Gueorgui K. Gueorguiev
Address: Coimbra, Portugal; gueorgui@teor.fis.uc.pt
Session: CM
Talk title: STRUCTURAL AND ELECTRONIC PROPERTIES OF C36
Poster title:

23 Name: G. J. Halasz
Address: Debrecen, Hungary; vibok@cseles.atomki.hu
Session:
Talk title:
Poster title: BSSE-free algorithm for intramolecular interactions

24 Name: Andrea Hamza
Address: Budapest, Hungary; hamza@occam.chemres.hu
Session:
Talk title:
Poster title: Overlap repulsion with Lowdin's pairing theorem : the leading term

25 Name: Marcin Hoffmann
Address: Poznan, Poland; hoffmann@man.poznan.pl
Session: CC
Talk title: Effects of Substituting a OH Group by a F Atom
Poster title:

26 Name: Ivan Hubac
Address: Bratislava, Slovakia; hubac@fmph.uniba.sk
Session: ECT
Talk title: Brillouin-Wigner coupled cluster theory
Poster title:

27 Name: Sonya Ilieva
Address: Sofia, Bulgaria; SIlieva@chem.uni-sofia.bg
Session: CC
Talk title: Computational Study of the Aminolysis of 2-Benzoxazoline
Poster title:

28 Name: Ognyan Ivanov
Address: Sofia, Bulgaria; ogi@phys.bas.bg
Session:
Talk title:
Poster title: Application of the Surface Photo-Charge Effect to study liquids and gases

29 Name: Anela Ivanova
Address: Sofia, Bulgaria; fhai@chem.uni-sofia.bg
Session:
Talk title:
Poster title: Theoretical Study of Insoluble Polymer Monolayers

30 Name: Apostolos Kalemos
Address: Athens, Greece; kalemos@chem.uoa.gr
Session:
Talk title:
Poster title: An Accurate Description of the Ground and Excited States of SiH

31 Name: Ilya Kaplan
Address: Mexico, Mexico; kaplan@fenix.ifisicacu.unam.mx
Session: ECT
Talk title: Is the Pauli Principle an independent quantum-mechanical postulate?
Poster title:

32 Name: Peter Karadakov
Address: Surrey, UK; p.karadakov@surrey.ac.uk
Session: RT
Talk title: Electron correlation and basis set effects on the nuclear magnetic shieldings of hydrogen-bonded atoms
Poster title:

33 Name: Vesselin Krastev
Address: Sofia, Bulgaria; vkrastev99@yahoo.com
Session:
Talk title:
Poster title:

34 Name: Eugene Kryachko
Address: Leuven, Belgium; eugene@hartree.quantchem.kuleuven.ac.be
Session:
Talk title: Another Look at the Electron Attachment to Nitrious Oxide
Poster title: 1. Theoretical study of the CH . . . O interaction in fluoromethanes-water and chloromethanes-water dimers;
2. Hydrogen-bonding in benzonitrile-water complexes;
3. On the existence of strictly diabatic basis set for the generalized two-state problem

35 Name: Alexander Kuleff
Address: Sofia, Bulgaria; akuleff@inrne.bas.bg
Session:
Talk title:
Poster title: On the Separation of the Ground State Energy into an Averaged and a Nonregular Parts in the Framework of the Kohn-Sham Scheme through Smoothing of the Spectrum

36 Name: Wenjian Liu
Address: Bochum, Germany; Wenjian.liu@ruhr-uni-bochum.de
Session: RFE
Talk title: Relativistic corrections to correlation energy by means of direct perturbation theory: theory and application
Poster title:

37 Name: Galia Madjarova
Address: Sofia, Bulgaria; GMadjarova@chem.uni-sofia.bg
Session: CM
Talk title: Lithium insertion mechanism in amorphous carbon materials
Poster title:

38 Name: Jean Maruani
Address: Paris, France; maruani@ccr.jussieu.fr
Session:
Talk title:
Poster title: Reproduction of metal-cluster magic numbers using a q-deformed, 3-dimensional, harmonic oscillator model

39 Name: Aristides Mavridis
Address: Athens, Greece; mavridis@chem.uoa.gr
Session:
Talk title:
Poster title: 1. On the Electronic Structure of Iron Carbide, FeC. Ground and 35 Low-Lying Excited States
2. Structure and Bonding of the Calcium Carbide (CaC) system. A theoretical ab initio study.

40 Name: Istvan Mayer
Address: Budapest, Hungary; mayer@chemres.hu
Session: VT
Talk title: A Chemical Energy Component Analysis: Newest Developments
Poster title:

41 Name: Roy McWeeny
Address: Pisa, Italy; roy@zeus.dcci.unipi.it
Session: VB
Talk title: VB2000: PUSHING VB THEORY TO NEW LIMITS
Poster title:

42 Name: Christian Minot
Address: Paris, France; minot@lct.jussieu.fr
Session: CM
Talk title: Role of the support and of the cocatalyst in the Ziegler-Natta reaction
Poster title:

43 Name: Maria Mladenova
Address: Sofia, Bulgaria; hyppo@i-n.net
Session:
Talk title:
Poster title: MAGNETIC MOMENTS OF HINDERED ROTATORS BY OFF-CENTER IMPURITY IONS

44 Name: Valentin Monev
Address: Sofia, Bulgaria; vmonev@orgchm.bas.bg
Session:
Talk title:
Poster title:

45 Name: Marco-Antonio Mora-Delgado
Address: Mexico, Mexico; mam@xanum.uam.mx
Session:
Talk title:
Poster title: Oxidative Polimerization of 5-Amino-1, 10-Phenanthroline. A Theoretical Study

46 Name: David Moule
Address: St. Catharines, Canada; dmoule@abacus.ac.brocku.ca
Session: NM
Talk title: Singlet-triplet Intersystem Crossing in Thiophosgene Mediated Through Large Amplitude Out-of Plane Nuclear Displacement
Poster title:

47 Name: Edvardas Narevicius
Address: Haifa, Israel
Session: RC
Talk title: Trapping of an electron due to molecular vibrations
Poster title:

48 Name: Wim C. Nieuwpoort
Address: Groningen, Holland; nieuwpoort@chem.rug.nl
Session:
Talk title:
Poster title: Atomic many-body effects in the p-shell photo-electron spectra of MnO

49 Name: Ruben Pauncz
Address: Haifa, Israel; chr07pa@techunix.technion.ac.il
Session: VT
Talk title:
Poster title:

50 Name: Rossen Pavlov
Address: Sofia, Bulgaria; ropavlov@inrne.bas.bg
Session:
Talk title:
Poster title: Relativistic corrections for excited and degenerate states of many electron systems in the framework of density functional methods

51 Name: Angel Jose Perez-Jimenez
Address: Alicante, Spain; angel@fisic1.ua.es
Session:
Talk title:
Poster title: Electron transport through nanodevices

52 Name: Encarnacion Perez-Romero
Address: Salamanca, Spain; epromero@gugu.usal.es
Session:
Talk title:
Poster title:

53 Name: Petko Petkov
Address: Sofia, Bulgaria; gnv@chem.uni-sofia.bg
Session:
Talk title:
Poster title: Computational modeling of the interaction of chloroform with alkali cations

54 Name: Christina Rasmundson
Address: Uppsala, Sweden; Christina.Rasmundson@kvac.uu.se
Session:
Talk title:
Poster title:

55 Name: Peter Raychev
Address: Sofia, Bulgaria; raychev@phys.uni-sofia.bg
Session:
Talk title:
Poster title: On the application of Strutinsky's method to the description of metslic clusters in terms of the 3-dimensional q-deformed oscillator

56 Name: Sten Rettrup
Address: Copenhagen, Denmark; sten@kl4ibm.ki.ku.dk
Session:
Talk title:
Poster title: On the Representation of Many-Electron States

57 Name: Elvira Romera
Address: Granada, Spain; eromera@ugr.es
Session:
Talk title:
Poster title: Structural properties of atomic momentum densities

58 Name: Jacek Rychlewski
Address: Poznan, Poland; rychlew@man.poznan.pl
Session:
Talk title:
Poster title:

59 Name: Juan Carlos Sancho-Garcia
Address: Alicante, Spain; juancar@fisic1.ua.es
Session:
Talk title:
Poster title: Performance of DFT exchange in the description of the partial pi-bond breaking

60 Name: Maria Luisa Senent Diez
Address: Madrid, Spain; imtls2c@pinar2.csic.es; imts420@iem.cfmac.csic.es
Session:
Talk title:
Poster title: MRCI/CASSCF study of the structures and spectroscopic properties of C3, C3H+ and C3H

61 Name: Emma K. Shidlovskaya
Address: Riga, Latvia; emma@kfi.lu.lv
Session: CM
Talk title: Improved embedded molecular cluster model
Poster title: 1. Embedding psedopotential equations by direct variational approach
2. Generalized Phillips-Kleinman equations as eigenvalue problem

62 Name: Yves G. Smeyers
Address: Madrid, Spain; smeyers@iem.cfmac.csic.es
Session: NM
Talk title: Ab initio calculation of the FIR spectrum corresponding to the methyl and aldehyde torsion in standard propanal with the ZPE correction
Poster title:

63 Name: Milena Spassova
Address: Sofia, Bulgaria; milena_spassova@hotmail.com
Session:
Talk title:
Poster title:

64 Name: Jordan Stamenov
Address: Sofia, Bulgaria; jstamen@inrne.bas.bg
Session:
Talk title:
Poster title:

65 Name: Alexej Streltsov
Address: Heidelberg, Germany; alexej@tc.pci.uni-heidelberg.de
Session:
Talk title:
Poster title: Satellite structures in core-level spectra of Be and Mg clusters

66 Name: Alia Tadjer
Address: Sofia, Bulgaria; Tadjer@chem.uni-sofia.bg
Session:
Talk title:
Poster title:

67 Name: Luis M. Tel Alberdi
Address: Salamanca, Spain; lmt@gugu.usal.es
Session: DMF
Talk title: N-representability conditions: Bounds for the 3- and 4-RDM elements
Poster title:

68 Name: Yvette Suzanne Tergiman
Address: Lyon, France; tergiman@lasim.univ-lyon1.fr
Session:
Talk title:
Poster title: State selective single and double electron capture in collisions of N4+ with He

69 Name: Stefka Tsintsarska
Address: Sofia, Bulgaria; stefka@clf.bas.bg
Session:
Talk title:
Poster title: Magnetic moments of hindered rotators by off-center impurity ions

70 Name: Stefka Tsintsarska
Address: Sofia, Bulgaria; stefka@clf.bas.bg
Session:
Talk title:
Poster title: Magnetic moments of hindered rotators by off-center impurity ions

71 Name: Dimo Uzunov
Address: Sofia, Bulgaria; uzun@issp.bas.bg
Session:
Talk title: Magnetic fluctuations in thin films of type I superconductors
Poster title:

72 Name: Carmela Valdemoro
Address: Madrid, Spain; c.valdemoro@imaff.cfmac.csic.es
Session: DMF
Talk title: The Modified Contracted Schrodinger Equations
Poster title:

73 Name: Georgi N. Vayssilov
Address: Sofia, Bulgaria; gnv@chem.uni-sofia.bg
Session:
Talk title:
Poster title: Computational Analysis of the Photodimerisation Selectivity of Coumarin and 1,2-Benzoxaphosphorines

74 Name: Ana-Maria Velasco
Address: Valladolid, Spain; amvelasco@cpd.uva.es
Session:
Talk title:
Poster title: Discrete and continuous spectra of atmospherically relevant molecules

75 Name: Agnes Vibok
Address: Debrecen, Hungary; vibok@cseles.atomki.hu
Session:
Talk title:
Poster title: BSSE-free algorithm for intramolecular interactions

76 Name: Stephen Wilson
Address: Oxford, UK; s.wilson@rl.ac.uk
Session: RFE
Talk title: The Dirac Equation in the Algebraic Approximation. A Comparison of Finite Basis Set and Finite Element Dirac-Hartree-Fock Calculations for the H2, LiH and BH Ground States
Poster title:

77 Name: Plamen Yotov
Address: Sofia, Bulgaria; ydelchev@inrne.bas.bg
Session:
Talk title:
Poster title: