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APPENDIX 2


List of selected sites at which QMS is carried out and prominent scientists.(EUROPE and AFRICA). Same order as in Section 3.

DENMARK



Danmarks Tekniske Universitet:


Jens Peder Dahl (emeritus): Wigner representations, phase space properties

Niels Engholm Henriksen: scattering and reaction dynamics

Jens Kehlet Nørskov: Catalysis, surfaces, density functional developments

Københavns Universitet:


John Avery (emeritus): Sturmian methods, hyperspherical harmonincs

Solveig Jørgensen: Reaction dynamics, particularly atmosheric processes

Kurt V. Mikkelsen: Reaction dynamics, solvent problems

Sten Rettrup: Spin problems, two-photon processes

Stephan P. A. Sauer: Response features, NMR, vibrational features

Roskilde Universitet:


Jens Spanget-Larsen: Applied molecular orbital theory, spectroscopy MCD, LCD

Erik W. Thulstrup (emeritus): Spectroscopic methods with applied electronic theory



Syddansk Universitet (University of Southern Denmark):


Hans Jørgen Aa. Jensen: Electronic response features, relativistic formulations

Århus Universitet:

Lundbeck Center for Theoretical Chemistry


Director : Poul Jørgensen, co-directors: Jeppe Olsen and Ove Christiansen

Other faculty: Frank Jensen, Jan Linderberg (emeritus), 9 visitors or post-doctoral fellows, 8 graduate students: Electronic structure theory, coupled cluster, linear response, DFT, vibronic couplings and more.



Biomodelling:

Birgit Schiøtt with 10 associates: Force fields, applications to protein dynamics, enzymatics and drug design



FINLAND

Abo Akademi, Turku: Matti Hotokka. (Complexation, spectroscopy)
University of Helsinki:

Theoretical Chemistry Pekka Pyykkö (Relativistic effects, new inorganic species, chemical bonding)

Dage Sundholm (Nanosystems and quantum dots, aromaticity and magnetic currents, numerical methods).

Physical Chemistry Lauri Halonen (Precision spectroscopy, vibrational problems, surface-molecule interactions).

Juha T. Vaara (Theory of magnetic resonance parameters, modelling of biomolecules).

Markku Räsänen (Noble-gas chemistry)


Physics Kai Nordlund (Simulation of materials)

All these groups at the University of Helsinki belong to CMS (Finnish Center of Excellence in Computational Molecular Science, 2006-2011)


University of Joensuu: Tapani Pakkanen (Inorganic and organometallic applications).
University of Jyväskylä: Hannu Häkkinen (Nanoscience applications).

Jan Lundell (Noble-gas chemistry, molecular interactions).


University of Oulu: Kari Laasonen (Car-Parrinello methods, inorganic industrial problems).
Tampere University of Technology: Tapio Rantala (solid-state physics).
Helsinki University of Technology:

Material Science Risto M. Nieminen



NORWAY
Department of Chemistry, University of Bergen

Prof. Knut Børve (electronspectroscopy, catalysis)

Ass. Prof. Vidar Remi Jensen (homogeneous catalysis)

1 master student, 7 phd students, 1 post‐doc .



Department of Chemistry, University of Oslo

Prof. Knut Fægri (relativity, currently acts as the Dean of Science)

Prof. Trygve Helgaker (molecular properties, correlation, large systems)

An associated professor to be appointed by the end of 2008

1 master student, 4 phd students, 4 post docs, one 4‐year researcher

Department of Chemistry, University of Trondheim

Prof. Per‐Olof, Åstrand (force field methods, molecular modeling)

Prof. Henrik Koch (coupled‐cluster methods, electron correlation)

5 phd students



Department of Chemistry, University of Tromsø,

Prof. Kenneth Ruud (molecular properties, solvation, multiwavelets)

Ass. Prof. Luca Frediani (solvation, multiwavelets, interfaces)

1 master, 4‐phd students, 8 post docs, one 4‐year reseracher



Department of Physics and Technology, University of Troms,

Prof. Inge Røeggen (electron correlation, chemical bonding)

No students
The theory groups in Oslo and Tromsø share a Center of Excellence “Centre for

Theoreticaln and Computational Chemistry” (CTCC), financed by the Research

Council in Norway. The CTCC involves, in addition to the participation of K. Ruud

(director), T. Helgaker (codirector), K. Fægri, L. Frediani and I. Røeggen five

other researchers (experimentalists with heavy use of quantum chemistry). It

has been financed for 5 years beginning from 1/7 2007, with a probable

extension for another five years until 2017. Apart from the senior researchers

mentioned above are a total 9 Phd students, 10 post docs and three researchers

associated with the CTCC. All in all, the financial situation is very good for people

connected with the CTCC; much less satisfactory for other quantum chemists.



SWEDEN


Quantum chemistry at Swedish Universities: This survey will cover the most important groups in the country; the list gives the different sites with the staff and students.
1. Lund University, the Department of Theoretical Chemistry.

Professors:

Gunnar Karlström (intermolecular forces, solvation ,etc)

Roland Lindh (quantum chemical methodology, photochemistry)

Per-Åke Malmqvist (quantum chemical methodology)

Ulf Ryde (enzyomatic reaction mechanisms)

Björn Roos (emeritus) (quantum chemical methodology, TM and heavy elements)

Research engineers (MOLCAS): Valera Veryazov and Per-Olof Widmark (50%).

Postdocs: 3, students: 5.
2. Stockholm University (three groups):

a)


Professors:

Per Siegbahn and Margareta Blomberg (reaction mechansims in biochemistry)

Postdocs: 2, students 5

b)


Professor:

Ulf Wahlgren (actinide chemistry)

c)

Professor:



Lars Petterson (solvation and surface chemistry)

Michael Odelius (solvation and surface chemistry)

Students 4
3. Uppsala University

Department of Quantum Chemistry

Professor:

Sten Lunell (radical chemistry, surface chemistry, photochemistry)

Piotr Froelich (quantum chemistry involving antimatter)

Assoc. Professors:

Nessima Salhi-Benachenhou (radical chemistry)

Hans Karlsson (photochemistry, dynamics)

Students 2
Department of Materials Chemistry

Prof. Kersti Hermansson (surface and solution chemistry, catalysis, both QM and MD)

Group of 7 - 8 persons

Prof. Karin Larsson (surface chemistry, adsorption, mainly DFT methods), smaller group


Department of Biochemistry and Organic Chemistry

Assoc. prof. Henrik Ottosson (theoretical organic chemistry, molecular electronics) 2 - 3 persons


4. The Royal Institute of Technology in Stockholm

Professors:

Hans Ågren (quantum chemical methodology, Photonics)

Yi Luo Prof. (quantum chemical methodology, Electronics)

Faris Gelmukhanov (quantum Dynamics, Wave mechnics, X-ray and Laser Science)

Associate professors:

Olav Vahtras (Spin systems, Magnetic Resnoance parameters)

Pawel Salek (Linear Scaling Technology)

Assistant professors:

Fahmi Himo (Catalysis)

Zilvinas Rinkevicius(Spin systems, Magnetic Resonoance)

Håkan Hugosson (QMMM)

Researchers:

Ying Fu (Nanoparticles, semi-conductors)

Yaoquan Tu (QMMM, Coarse Grain)

Guest professors:

Kersti Hermansson (Quantum Chemistry, solution chemistry)

Boris Minaev (Spin Problems)

Postdocs: 4, students 39
5. Chalmers University of Technology, Göteborg, Sweden

Professors:

Sven Larsson (electron transfer, superconductivity)

Itai Panas (quantum chemistry studies in inorganic chemistry)

Jürgen Gräfenstein (density functional field)

Postdocs 2, students 4


6. Linköping University

Associate Professor

Lars Ojamäe (molecular interactions and photochemistry at surfaces)

Postdocs 2, students 1.


7. Örebro University

Professors:

Leif Eriksson (computational drug design)

Lecturers 2, postdocs 2, students 4.

According to this summary there are 21 full professors in QMC in Sweden distributed over 7 universities. The total number of PhD students is difficult to estimate but should be in the range 50-70.

ESTONIA
Tallin University of Technology, Tallinn Toomas Tamm (solvation effects, equilibria in

Condensed pases)


University of Tartu

Chemical Physics Peeter Burk (Gas-phase ion energetics)

Mati Karelson (QSAR, solvent effects), also at TUT

Uko Maran (QSAR)

CZECH REPUBLIC

JH = Heyrovsky Institute, Academy of Sciences of the Czech Republic

IOCB = Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic

DCP = Department of Chemical Physics at Charles University



Prominent scientists

Jiří Pittner (JH, 1968),. head of the Department of Theoretical Chemistry. He was a student and postdoc of Vlasta Bonaćić-Koutecký. Joined JH in 1997. Work on multireference coupled clusters.

Professor Rudolf Zahradník (JH, 1928) retired but still active at JH.

Professor Petr Čársky (JH, 1942), director of JH 2001-2007. Development of the scattering theory for vibrational excitation of molecules by electron impact.

Roman Čurík (JH, 1974), student and collaborator of Petr Čársky. Scattering theory.

Štĕpán Sklenák (JH, 1967) newcomer to JH. Application of quantum chemical methods to catalytic processes on zeolites.

Zdenĕk Havlas (IOCB, 1951), director of the IOCB. His group applies quantum theory to reactive intermediates and to problems in photophysics related to solar energy conversion.

Professor Pavel Hobza (IOCB, 1946). Applications of quantum chemical tools to the evaluation and explanation of intermolecular interactions in DNA and other species of biochemical interest.

Pavel Jungwirth (IOCB, 1966). Quantum molecular dynamics for large molecular systems.

Petr Bouř (IOCB, 1965). Applications of ab initio calculations to chiral spectroscopy, such as molecular rotatory dispersion and circular dichroism in the vibrational and electronic regions.

Professor Luboš Skála (DCP, 1947). Fundamental computational problems of quantum theory, such as analytical solution of the Schrödinger equation for model systems and properties of high orders of perturbation theory.

SLOVAKIA

Sites at which QMS is represented:



Comenius University (CU) in Bratislava

Faculty of Natural Sciences, Department of Physical and Theoretical Chemistry (CU-PTCH) Faculty of Mathematics and Physics, Department of Chemical Physics (CU-CHP)

Dept Pharmaceutical Chemistry: Prof. M. Remko (drug design research and solvent effects)

Slovak Technical University (STU) in Bratislava

Faculty of Chemical and Food Technology, Institute of Physical Chemistry and Chemical Physics (STU-PCCP) in Bratislava and Faculty of Materials Science and Technology in Trnava.

Slovak Academy of Sciences (SAS) in Bratislava

Institute of Inorganic Chemistry (SAS-IIC)

Institute of Chemistry (SAS-IC)

Institute of Physics (SAS-IP).

Constantine Philosopher University in Nitra: Prof. O. Kysel (quantum chemistry of radical reactions in polymers).

Matej Bel University in Banská Bystrica: Dr. M. Medveď – (calculations of hyperpolarizabilities including vibrational effects).

Žilina University: Dr. M. Iliaš (relativistic quantum chemistry).
Prominent scientists

Professor Ivan Černušák (CU-PTCH, 1952) quantum chemistry study of gase – phase chemical reactivity related to the environment and spectroscopic and electric properties of molecules.

Professor Vladimír Kellö (CU-PTCH, 1947) head of the Department of Physical and Theoretical Chemistry at Comenius University since 2007; accurate CC calculations of atomic and molecular electric properties, electron correlation and relativistic effects.

Professor Jozef Noga (CU-PTCH, 1955) graduated and worked at CU with M. Urban. Later on worked at SAS and served as the director of the Institute of Inorganic Chemistry of the SAS (1995-1999). In 2000 he returned to CU. Research: electron correlation problem, particularly Coupled Cluster methods including explicitly correlated CC R12 methods.

Professor Miroslav Urban (CU- PTCH, 1942) the founder of the quantum chemistry group at the Faculty of Natural Sciences. Research: development of new approaches in MBPT and Coupled Cluster methods; extending applicability of CCSD(T) to calculations of properties and interactions of larger molecules. His close collaborator is Assoc. Professor Pavel Neogrády (1968), who participates in theoretical formulations and development of the CC program, a part of MOLCAS.

Professor Ivan Hubač (CU-CHP, 1942), the founder of the quantum chemistry group at the Faculty of Mathematics and Physic. Research: development of new MBPT and Coupled Cluster approaches, particularly multireference Brillouen-Wigner CC (BW CC) methods; extending applications of CC methods to more general open-shell systems. Members of his group are Assoc. Professors Pavel Mach (1952) and Ján Urban (1952). Along with developments in BW CC methods they do calculations of properties of biomolecules and polymer systems.

Professor Stanislav Biskupič (STU-PCCP, 1949) serves as the director of the STU-PCCP. Development of MBPT and coupled cluster methods, van der Waals interactions including heavy and transition metal elements, quantum chemical studies of radicals (particularly antioxidants). Members of the PCCP Institute at STU are also Assoc. Professors V. Laurinc (1942), V. Lukeš (1972), and M. Breza (1955). Research: van der Waals interactions, theoretical analysis of polymer chains and their optical properties and DFT calculations of metal complexes.
Professor Roman Boča (STU-Dept. of Inorganic Chemistry, 1950): magnetic properties of inorganic complexes and materials and their electronic structure.
Dr. Vladimír Malkin and Dr. Olga Malkina (SAS-IIC, 1956), both originally coming from Novosibirsk from the group of Prof. Zhidomirov : developments of DFT based methods to calculate parameters of NMR and EPR spectra, including relativistic effects. Both Malkins worked on development of DFT methods with D. Salahub at the University of Montreal.
Professor Ivan Stich ( SAS-IP, 1958) serving now as the director of the SAS Institute of Physics. Research: Structure and properties of condensed matter systems, DFT, Carr-Parrinello and Quantum Monte Carlo computer simulations for the nano-scale and self-assembled monolyers.
Dr. Igor Tvaroška (SAS-IC, 1944) serving now as the director of the SAS Institute of Chemistry since 2004, after few years in the pharmaceutical industry research. Research: conformation analysis of bio-molecules, their properties and functionality, reaction mechanisms of enzymes, and rational drug design.



POLAND

The list of most active Polish groups:





Name

Institution

Research Field

Bartkowiak Wojciech

Wrocław, Technical University

Theory of nonlinear optical properties of molecules

Barysz Maria

Toruń

University



Relativistic quantum chemistry. Methods development

Brocławik Ewa

Cracow, University

Applied quantum chemistry. Enzymatic catalysis

Chałasiński Grzegorz

Warsaw, University

Interatomic and intermolecular interactions

Ciosłowski Jerzy

Szczecin, University

Density matrix functional theory

Dodziuk Helena

Warsaw, Academy Institute

Modeling of large organic molecules

Eilmes Andrzej

Cracow, University,

Modeling of electro-optical properties of organic materials

Jankowski Karol

Toruń,

University



Electron correlation theory. Methods development

Jaszuński Michał

Warsaw, Academy Institute

Applied quantum chemistry. Magnetic properties of molecules

Jeziorski Bogumił

Warsaw, University

Theory of intermolecular interactions. Coupled cluster theory

Karwowski Jacek

Toruń,

University



Relativistic quantum chemistry. Methods development

Komasa Jacek

Poznań, University

Electronic structure theory of small molecules

Koput Jacek

Poznań, University

Applied quantum chemistry. Theoretical spectroscopy

Korchowiec Jacek

Cracow, University

Linear scaling methods. Organic

reaction mechanisms



Kręglewski Marek

Poznań, University

Theoretical rovibrational spectroscopy

Kucharski Stanisław

Katowice, University

Coupled-cluster theory

Latajka Zdzisław

Wrocław, University

Intermolecular interactions.

Theoretical spectroscopy



Leś Andrzej

Warsaw, University

Applied quantum chemistry. Modeling of organic reactions

Luty Tadeusz

Wrocław, Technical University

Theoretical spectroscopy and dynamics of molecular crystals

Makarewicz Jan

Poznań, University

Theoretical rovibrational spectroscopy

Meissner Leszek

Toruń,

University



Coupled-cluster theory

Michalak Artur

Cracow, University

Molecular modeling of catalytic processes

Michalska Danuta

Wrocław, Technical University

Applied quantum chemistry.

Theoretical spectroscopy



Moszyński Robert

Warsaw, University

Intermolecular interactions. Cluster spectroscopy and dynamics

Nalewajski Roman

Cracow, University

Density functional theory. Chemical reactivity

Pachucki Krzysztof

Warsaw, University

Relativistic and QED effects. Nonadiabatic theory of molecules

Paneth Piotr

Łódź, Technical University

Kinetics of enzymatic reactions

Pernal Katarzyna

Łódź, Technical University

Density matrix functional theory

Petelenz Piotr

Cracow, University

Vibronic coupling effects in condensed phase

Piela Lucjan

Warsaw, University

Applied quantum chemistry

Roszak Andrzej

Wrocław, Technical University

Applied quantum chemistry.

Theoretical spectroscopy



Rutkowski Andrzej

Olsztyn, University

Relativistic quantum chemistry. Methods development

Sadlej Andrzej

Toruń,

University



Molecular properties. Relativistic effects in molecules

Sadlej Joanna

Warsaw, University

Applied quantum chemistry. Theoretical spectroscopy

Piotr Skurski

Gdańsk, University

Electronic structure of molecular anions

Sienkiewicz Józef

Gdańsk, Technical University

Atomic collisions and electron scattering theory

Smentek Lidia

Toruń,

University



Rare-earth ions spectroscopy

Sobolewski Andrzej

Warsaw, Academy Institute

Photochemistry. Photophysics

Sokalski Andrzej

Wrocław, Technical University

Intermolecular interactions. Enzymatic catalysis

Staszewska Grażyna

Toruń,

University



Chemical reaction dynamics

Witko Małgorzata

Cracow, Academy Institute

Theory of heterogeneous catalysis

Woliński Krzysztof

Lublin, University

Computational method development

for electronic structure theory



Wolniewicz Lutosław

Toruń,

University



Theoretical spectroscopy of small molecules. Scattering theory


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