Quantum Chemistry Research in Poland


Quantum chemistry started in Poland, mainly as electronic-structure theory, in the late 1950's at small university groups in Warsaw, Cracow and Toruń. The electronic structure, both formal methods development and applied, remains its main strength until today, although other research directions, like theoretical rovibrational spectroscopy, collision and reaction dynamics, and statistical mechanics simulations, are now also well represented. Initially the main emphasis was on theoretical foundations and computational method developments. Now more and more emphasis is on applications, particularly to molecular spectroscopy, organic chemistry, material science, biochemistry and biophysics. Applications of very accurate methods of electronic structure theory to various branches of physics like atomic, nuclear, or particle physics have also been made and may be viewed as a specialty of Polish quantum chemists.

Since the pioneering era of the 1950's and 1960's many new groups were set up at practically all universities, most technical universities, and at several government laboratories (Academy Institutes). The groups in Warsaw, Cracow and Toruń, as well as new groups in Wrocław, Gdańsk and Poznań are the largest and scientifically strongest in the country. Altogether about 60 researchers with “habilitation” (a licence to supervise graduate students) are active in the field and the number of students working on their PhD's is now close to one hundred.

The number of tenured faculty positions in the field of theoretical chemistry increased significantly during the last 10 years, although the growth took place mainly in the already strongest institutions. There appears to be increasing understanding in Poland about the importance of theoretical methods in contemporary chemical research. More and more of theoretical applications are done in collaboration with experimental groups. The available financial support may be viewed as satisfactory for purely theoretical research. Since the advent of Unix clusters also the computing facilities can be viewed as reasonably good for a country of moderate economic strength like Poland.

The representation of quantum chemistry in the chemistry curricula at major universities is presently adequate. The main challenge is the poor math and physics background of the majority of students and the need to redirect the teaching program to students who can possibly appreciate only applicative aspects of quantum chemistry. Still, there remains some interest, although from a small minority of students, in more advanced studies of quantum chemistry.

The job market in Poland for PhD recipients in quantum chemistry is practically limited to academic institutions. As a result Poland is a large exporter of PhD educated quantum chemists; likewise a rather small exporter of graduate students in the field of quantum molecular science. The main problem for Polish quantum chemistry appears to be the lack of new independent, tenure track positions for young talented researchers who established themselves during their postdoctoral stays abroad and want to return to Poland.

The theoretical chemistry community in Poland is represented by the Quantum Chemistry Section of the Polish Chemical Society. It organizes small theoretical symposia during the annual meetings of the Polish Chemical Society. The important forum for the presentation of the most important results of Polish quantum chemists is also provided by the Central European Symposia on Theoretical Chemistry organized annually on a rotating basis by Austrian, Czech, Hungarian, Polish and Slovak quantum chemists.

Polish quantum molecular science has benefited very significantly from international exchange. Even during the communist era there was an uninterrupted flow of Polish quantum chemists (starting with Kolos's sabbatical at the Mulliken group) visiting the groups in the USA, Canada and Western Europe. As a side effect, not really beneficial for the state of quantum chemistry research in Poland, a dozen or so most successful Polish quantum chemists emigrated and established themselves as tenured professors at academic institutions in these countries. The international exchange remains important, although not as crucial as in the 1970's and 1980's , and is redirecting gradually from North America to countries of the European Union. Still a stronger collaboration of Polish groups with international partners, especially within the framework of EU founded research programs would be very desirable.


Groups active in the field of Quantum Chemistry



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

Chojnacki Henryk

Wrocław, Technical University

Applied quantum chemistry

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

Grabowski Ireneusz

Toruń, University

Density functional theory. Methods development

Jankowski Karol

Torun, University

Electron correlation theory. Methods development

Jankowski Piotr

Toruń, University

Intermolecular interaction

Jaszuński Michał

Warsaw, Academy Institute

Applied quantum chemistry. Magnetic properties of molecules

Jaworska Maria

Katowice, University

Applied quantum chemistry

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

Konarski Jerzy

Poznań, University

Applied quantum chemistry. Theoretical spectroscopy

Koput Jacek

Poznań, University

Applied quantum chemistry. Theoretical spectroscopy

Korchowiec Jacek

Cracow, University

Linear scaling methods. Organic

reaction mechanisms

Korona Tatiana

Warsaw, University

Coupled-cluster theory. Intermolecular interactions

Kręglewski Marek

Poznań, University

Theoretical rovibrational spectroscopy

Kucharski Stanisław

Katowice, University

Coupled-cluster theory

Latajka Zdzisław

Wrocław, University

Intermolecular interactions.

Theoretical spectroscopy

Leœ 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

Musiał Monika

Katowice, University

Coupled-cluster theory

Nalewajski Roman

Cracow, University

Density functional theory. Chemical reactivity

Pachucki Krzysztof

Warsaw, University

Relativistic and QED effects. Nonadiabatic theory of molecules

Paneth Piotr

ŁódŸ, Technical University

Kinetics of enzymatic reactions

Pecul-Kudelska

Magdalena

Warsaw University

Applied quantum chemistry. Magnetic properties.

Pernal Katarzyna

ŁódŸ, Technical University

Density matrix functional theory

Petelenz Piotr

Cracow, University

Vibronic coupling effects in condensed phase

Piela Lucjan

Warsaw, University

Applied quantum chemistry

Podeszwa Rafał

Katowice, University

Intermolecular interactions

Roszak Andrzej

Wrocław, Technical University

Applied quantum chemistry.

Theoretical spectroscopy

Rutkowski Andrzej

Olsztyn, University

Relativistic quantum chemistry. Methods development

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

Stolarczyk Leszek

Warsaw, University

Coupled-cluster theory

Tokarz-Sobieraj Renata

Cracow, Academy Institute

Theory of heterogeneous catalysis

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