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Annual Report 2009 The Hebrew University of Jerusalem The Fritz Haber Research Center for Molecular Dynamics Annual Report 2009 PRESENTED TO THE SCIENTIFIC ADVI- SORY COMMITTEE, THE BEIRAT G. Meijer (Chair) S. Arkin M. Asscher E. K. U. Gross H. Grubmüller N. Moiseyev A. Nitzan July 2010 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2009 2 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2009 Table of Contents INTRODUCTION ............................................................................................................................... 5 HISTORY OF THE CENTER 5 THE BEIRAT 6 STATISTICS OF SCIENTIFIC IMPACT 7 PAST EVALUATION COMMITTEES 8 PART I: ANNUAL SCIENCE REPORT, 2009 .......................................................................................... 8 INDIVIDUAL RESEARCH PROGRESS REPORTS 10 Noam Agmon .................................................................................................................................. 10 Roi Baer .......................................................................................................................................... 13 Avinoam Ben-Shaul ......................................................................................................................... 20 Victoria Buch 1954-2009 ................................................................................................................ 30 Robert B. Gerber ............................................................................................................................. 31 Daniel Harries ................................................................................................................................. 36 Ronnie Kosloff ................................................................................................................................. 41 Raphael D. Levine ........................................................................................................................... 47 Masha Y. Niv ................................................................................................................................... 53 Assaf Zemel ..................................................................................................................................... 59 PART II: CENTER ACTIVITIES AND BUDGET...................................................................................... 67 INTRODUCTION 67 SYMPOSIA SUPPORTED BY THE CENTER (2004-2009) 67 DEVELOPING TEACHING MATERIAL 69 PART III: STATUS REPORT DECEMBER 2009 .................................................................................... 70 PERSONNEL 70 Members of the Center ................................................................................................................... 70 The Researchers at the Center ........................................................................................................ 70 Administrative-technical staff ........................................................................................................ 71 CENTER COMPUTING RESOURCES 71 Number-crunching Resources ......................................................................................................... 71 Other User Services ......................................................................................................................... 71 PART IV: APPENDICES .................................................................................................................... 73 LIST OF VISITORS AND SEMINARS 2004-2009 73 LIST OF PUBLICATIONS 2004-2009 89 Noam Agmon .................................................................................................................................. 89 Roi Baer (2007-) .............................................................................................................................. 90 Avinoam Ben-Shaul ......................................................................................................................... 91 Victoria Buch ................................................................................................................................... 92 Robert B. Gerber ............................................................................................................................. 93 Daniel Harries ................................................................................................................................. 96 Ronnie Kosloff ................................................................................................................................. 97 Raphael D. Levine ......................................................................................................................... 100 Masha Y. Niv (2009-) .................................................................................................................... 102 Assaf Zemel (2009-) ...................................................................................................................... 102 3 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2009 4 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2009 INTRODUCTION The Fritz Haber Research Center is the first Mi- Over the years the center has been cultivating a nerva center inaugurated at the Hebrew Univer- vibrant collaboration with many science groups sity of Jerusalem. The center is an assemblage of in Germany. Furthermore, many of our visitors ten scientific research groups, each headed by a are from Germany, among them Minerva fellows university faculty member. The total number of who are now faculty members at various Ger- researchers, including MSc. PhD. students and man academic institutes. The students, postdocs postdocs is about 50. and our more senior collaborators in Germany and other countries have contributed to the nu- The key activity of the Fritz Haber center is theo- merous research articles (more than 1400), re- retical and computational research of chemical views, and books published by the members of systems, with particular emphasis on dynamics the center, many of which have been frequently and molecular processes. The various research cited and used by other researchers around the endeavors span a broad variety of topics impact- world. It should be stressed that the affiliation ing diverse fields such as biology, environmental 'Fritz Haber Center' appears as part of the au- sciences, materials science and laser physics. thors’ address in all of these publications. Lists of publications during the last five years, as well as The Fritz Haber center is a basis of operations for a list of visitors and seminars are given in Part III a variety of bustling research activities. It fur- of this report. nishes the researchers at the center with basic services which the university has almost ceased The principal research tool used by the scientists to provide. The center bestows a scientific am- at the center is the computer. The computing bience which is in many ways unique in the insti- unit of the center includes a large number of tute of chemistry or perhaps the entire universi- clusters composed of hundreds of computer ty. The center holds a bi-weekly seminar, hosting nodes of varying strengths and capabilities. The world-leading scientists as well as young re- smooth operation of the computers and is over- searchers and graduate students. The center has seen by one system manager, with a part time also organized and sponsored numerous scientif- “soft money” assistant. More on the services and ic symposia and conferences (a detailed list of capabilities of our computer facility is given in recent years’ activity appears in Part III). Each Part II of this report. year several short-term visitors and long-term collaborators come for brief visits from other The administrative activities in the center are universities in Israel and abroad. Over the years, coordinated by one staff member with occasion- more than a hundred graduate students com- al part time help. Additional details about the pleted their doctoral theses in the center, and a history of the center, personnel, budget, etc. are comparable number of post-graduate students given in Part II of this report. from many countries began here their training as independent researchers. Many of our former HISTORY OF THE CENTER students and postdocs now hold academic posi- tions at first rate academic institutions in various The Fritz Haber Research Center for Molecular countries, including Israeli universities such as Dynamics was established by the Minerva Socie- the Weizmann Institute, the Technion, Tel Aviv ty and The Hebrew University to strengthen the University and the Hebrew University. Others synergy between theory and experiment, to occupy leading positions in industrial and go- support research in molecular dynamics and to vernmental institutions. encourage cooperation between German and Israeli scientists. The center, which supports 5 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2009 theoretical research in most branches of chemi- sor Ronnie Kosloff (1991-1998). In 1998 Profes- cal and molecular physics, began its activities in sor Avinoam Ben-Shaul was appointed the Direc- January 1981. The agreement between The Mi- tor and in parallel a new Beirat was formed nerva Society of the Federal Republic of Germa- chaired by Professor Dr. George Comsa. Under ny and the Hebrew University, providing an en- his leadership this new Beirat continued
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