Fritz Haber Brief History Scientific Scope Academic Activities The Beirat Annual Report


Brief History of The Center

The Fritz Haber Research Center for Molecular Dynamics has been established by the Minerva Society and The Hebrew University to strengthen the synergism between theory and experiment, to support research in molecular dynamics and to encourage cooperation between German and Israeli scientists. The center, which supports theoretical research in all branches of chemical and molecular physics began its activities in January 1981. The first international symposium sponsored and organized by the Center took place in Jerusalem already in June 1981.

The scientific activity of the center has been reviewed twice by special evaluation committees composed of world leading researchers in chemical physics. The reports of both review committees, the first in 1994 and the second in November 2002, were enthusiastic. Various instructive comments and suggestions were included as well.

In the beginning, headed by its first director, Professor R.D. Levine, the Fritz Haber center numbered ten members and a similar number of associate members, including both experimentalists and theoreticians from the Hebrew University and other universities in Israel. Following the establishment of other Minerva centers, including two which are based at the institute of chemistry of the Hebrew University (the Lise Meitner center for Computational Quantum Chemistry and the Farkas center for Light-Induced Processes), the Fritz Haber center consists now of eight research groups : Agmon, Baer, Ben-Shaul, Buch, Gerber, Harries, Kosloff, Levine.

Prof. E.W. Schlag has served as the first Chairman of the center's scientific advisory board (the Beirat) and accompanied its activities and development until 1998. From 1998 Prof.G.Comsa served as chair of the Beirat between 1998 and 2005. The current chair is Professor Wolfgang Domcke and the other members of the Beirat are: Professors H. Bercovier (HU Vice President for Research), H. Grubm?ller, G. Meijer, N. Moiseyev, A. Nitzan and M. Asscher.

Prof. R.B. Gerber served as the second director of the center, from 1989 until 1991; Prof. R. Kosloff took over in 1991 until 1998 and Prof. A. Ben-Shaul became the director in 1998 until 2006. Today, Prof. R. Baer is the director of the center.

Due to special Minerva grants and support from the Hebrew University, as well as other contributions, the center has been able to frequently update its central computational facilities. Presently, most research group posses personal multi-CPU clusters dedicated to their specific research. Several high performance multiprocessor machines provide cooperative computational abilities.



Scientific Scope

Originally, and in accordance with the center's title, the research at the center has been mostly concerned with molecular reaction dynamics and closely related topics, such as laser-molecule and surface-molecule interactions. In the spirit of the period, the research has focused on small-molecule and state-to-state processes, usually in the gas phase. Twenty years later much of the research carried out at the center is still concerned with molecular rate processes, but the emphasis has shifted towards larger and more complex systems, such as molecular clusters, reactions in solution and protein dynamics. This comprehensive definition of the center's scientific goals has been approved, even encouraged, by the first evaluation committee in 1994 and repeated by the second evaluation committee in 2002. Indeed, we find that while strong expertise and the existence of a "critical mass" of researchers in a specific field (molecular dynamics in our case) is imperative for success, the dialogue with researchers in neighboring fields (e.g., statistical thermodynamics) is invaluable. Similarly, as attested by many joint publications, close collaboration with experimental groups is a characteristic of all research groups belonging to the center.

Overall, research at the center spans a broad spectrum of systems, phenomena and theoretical approaches. The systems investigated range from small isolated molecules interacting with each other, or with electromagnetic fields, through van der Waals and hydrogen bonded clusters, nanoparticles and surfaces, all the way to macromolecules such as proteins and DNA, as well as supramolecular assemblies, including biological membranes and membrane-biopolymer complexes.

The phenomena of interest, dealing mainly with dynamical, kinetic, and radiative processes, also involve a wide spectrum of inter-particle interactions and diverse molecular properties. A number of research projects are concerned with quantum effects, e.g., chemical selectivity mediated by the coherent control of laser-matter interaction or the design of novel architectures of quantum dots towards the development of chemically synthesized computers.

At least three groups at the Center are engaged in the research of molecular clusters. These studies include the dynamics and thermodynamics of cluster-surface encounters and, on a more microscopic level, the internal dynamics, structure, spectroscopy and photochemistry of molecular clusters, especially water oligomers and ion-water complexes.

The theoretical understanding of the systems and phenomena mentioned above requires the development of new theoretical methods and sophisticated computational algorithms. As in the past, all members of the Center have been involved in such developments. Their well recognized theoretical contributions have been made in a variety of fields in chemical physics, such as molecular reaction dynamics, quantum dynamics, algebraic methods, coherent control, statistical and information theoretic approaches, diffusion kinetics, spectroscopy, quantum chemistry, protein structure and dynamics, as well as the statistical thermodynamics of complex fluids and biophysical systems. The various research interests of the members and the research topics pursued in their groups are presented in their respective homepages.



Academic Activities

The scientific activity at the center has always been intense. Usually, about fifty scientists participate in this activity, including graduate students, post-doctoral fellows, visitors and faculty. There have been many added values to this activity, in addition to the numerous publications summarizing the research in the various groups. The weekly Fritz Haber seminar, now running continuously for over twenty years, has become an "institution" hosting and attracting scientists - from world leaders in their field to graduate students delivering their first public talk.

The scientific reputation of the center and its activities has attracted many young scientists to carry out their post-doctoral research or graduate studies at the Hebrew University. Over the years we have benefited from the presence of dozens of post-doctoral fellows from Europe, Asia, the US and other countries around the world.

Our many young excellent graduate students have always been an enthusiastic and exciting element in the scientific and social activities of the center. Many of our former graduate students are among the leading scientists in academic institutes in Israel. Not less than a dozen of our former students are faculty members in leading foreign universities. Many more graduates are now serving as senior scientists in various industrial companies, as well as in government and private research laboratories. Many others are

The center has a well established tradition of organizing and supporting scientific meetings in Israel on Molecular Dynamics and related fields, notably those where center members are involved in the organization. For example, to encourage theoretical chemistry research in Israel The Fritz Haber Center has initiated and organized the first comprehensive theoretical chemistry conference (TheoChem 2002) held in Jerusalem in October 2002. The conference has been a great success. Various other conferences have been organized beforehand and afterwards. In particular, in March 2005, on the occasion of the last meeting of the Beirat, the center has organized a symposium entitled Biophysical Dynamics, hosting leading scientists from abroad and young faculty from Israel. On the occasion of the 2007 Beirat meeting the center will organize a symposium on Conductance in Molecular Systems.



The Beirat

The Beirat is requested to report to Minerva on the program, budget and activities of the Center. Annually, the center submits a report to the Beirat, detailing the scientific progress and activity, as well as a financial report and a budget proposal for the next year. In recent years, the Beirat convenes every second year. The last Beirat meeting took place in March 2005. The next meeting will be held in 2006. The Chairman of the Beirat and the Director of the center work jointly on an "online" basis.



The Fritz Haber Center