Danmarks Tekniske Universitet
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APPENDIX 2List of selected sites at which QMS is carried out and prominent scientists.(EUROPE and AFRICA). Same order as in Section 3. DENMARKDanmarks 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 ChemistryDirector : 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
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
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. SWEDENQuantum 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.
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
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
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
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.
Condensed pases) University of Tartu Chemical Physics Peeter Burk (Gas-phase ion energetics) Mati Karelson (QSAR, solvent effects), also at TUT Uko Maran (QSAR)
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. SLOVAKIASites 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:
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