Autobiography of JÃ¶rn Manz - ACS Publications - American Chemical

Special Issue Preface pubs.acs.org/JPCA

Autobiography of Jörn Manz decided to study physics, first at Universität Hamburg (1966− 1968) and then at Ludwig-Maximilians-Universität (LMU) München (1968−1970). Again, I was lucky to have mostly good professors.

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his autobiography is written for two groups of people, those with whom I have interacted, including my teachers, friends, partners, co-workers, and also family, and those who are curious about the development of a particular German theoretical chemist embedded in the social, political, and economic settings since 1947. For this purpose, I shall on the way relate significant early events with important consequences. This makes the presentation sometimes nonmonotonous in time, but is not life nonlinear? I shall occasionally also refer to my list of publications [1− 200], to the subsequent list of co-edited special issues and a book [[1−6]], and to the list of Ph.D. theses [[[1−25]]] (note the different numbers of square brackets!) that I supervised, often jointly with partners. For illustration, I shall also refer to the cartoons on the cover of this Festschrift.

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MUNICH AND POSTDOCTORATES, 1968−1985 The switch from Hamburg to Munich was on invitation by Georg Süssmann during a summer school of Studienstiftung des deutschen Volkes (1967). I admired Süssmann, despite his being a bit chaotic (when I arrived in his office, he had forgotten the invitation) because he thought deeply and published work on the foundations of both physics and theology. In fact, he was not only a professor of theoretical physics at LMU, but he also taught a course on “science and theology” at Augustana Fachhochschule (AF) für Religionspädagogik and kirchliche Bildungsarbeit in Munich. After I finished the Diploma in theoretical nuclear physics in Süssmann’s group, with model guidance by Wilhelm Stocker (1970) [1], he suggested that I be his successor at AF. I accepted and taught “science and theology” for 25 years (1973−1998), combining the two fields closest to my heart. The link is there for me, every day: Doing science has been and is a privilege under the blessings and command of Genesis 1.28 (20th Century King James Version): “And God blessed them...and said...: Be fruitful and multiply, and subdue the earth.” Thus, making discoveries or finding solutions, often while dreaming, and often joyfully together with talented friends, partners, and students, and passing them on is a gift of God. Scholarship from Studienstiftung catalyzed still another gift to the richness of my life as a student and Ph.D. student. Every year, my Vertrauensdozent (professor of liaison), Hans Maier, took a week off with his group in order to broaden their horizons in culture, the arts, and history of various regions in Europe. After completing the Diploma, I switched from theoretical nuclear physics to theoretical chemistry, for three reasons. First, already back in 1970, one could anticipate that in the long run, there was no future for nuclear energy. Second, my girlfriend, Marianne, a student of chemistry and biology for Gymnasium, opened my eyes to chemistry. Third, my friend Alexander (“Alex”) Blumen suggested joining him to work for a Ph.D. thesis with G. Ludwig Hofacker (“Ludwig”), who had just been called to the first Lehrstuhl (chair) of theoretical chemistry at Technische Hochschule München (which later was renamed “Technische Universität München”, TUM). After finishing the Ph.D. with Ludwig in 1972, I stayed on in his group until 1985. The period of 1970−1985 with Ludwig, including two postdoctorates with Raphael (“Raphy”) D. Levine and with Dennis J. Diestler, was full of wonderful experiences, but it also led to two crises. The first crisis, which came already in late

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HAMBURG AND ITS SURROUNDINGS, 1947−1968 I was born in Hamburg in 1947, two years after the end of World War II, which meant in the midst of ruins and hunger, and with the mortgage of the catastrophe that the National Socialists (“Nazis”) had brought on my home country, on its neighbors, and indeed on the whole world, and most horrifically the Holocaust. It also meant longing for new life in freedom, justice, democracy, and fair prosperity and in new, amicable relations within the country and with its neighbors and people all over the world. This is how I was brought up by my parents and by my teachers in elementary school (1953− 1957) and in Gymnasium “Stormarnschule Ahrensburg” near Hamburg (1957−1966). Participation as a member of the German delegation to the Tokyo Olympic World Youth Camp (TOWYC) 1964 stands as a wonderful and distinguished milestone. My education in school and beyond was broad, and it stimulated creativity (e.g., I could learn five foreign languages, enjoy mathematics and physics, German literature, theology, track and field, and playing piano). I was lucky to have mostly good teachers. My father, Dr. med. Alfred Manz (*1921), is a professor of labor medicine [65], hard working until today to the benefit of his patients; his students called him “Robin Hood of labor medicine”. For most of the time, however, it was my mother, his wife Gretchen (*1926), who brought up my brother Michael (*1949−†2005), my sister Andrea (*1953), and myself, before she had enough time to unfold her talent as an artist, also until today. TOWYC 1964 had two important, entirely unforeseen consequences. The immediate one was that I wanted to participate, by all means, in the next Olympics. The goal was much beyond my capabilities, but I did not recognize my limitations until the compulsive training induced a perforation of the stomach. I was saved from death at the age of 18 by an operation, in the last minute. The lesson: Never set your aims beyond your limits! The second consequence was that Etsuko, Japanese hostess of our delegation, and I became friends. Much later, in 2000, she became my second wife. Toward the end of Gymnasium, I considered becoming either a Christian (Lutheran) priest or a scientist. Eventually, I © 2012 American Chemical Society

Special Issue: Jörn Manz Festschrift Published: November 26, 2012 11043

dx.doi.org/10.1021/jp309242u | J. Phys. Chem. A 2012, 116, 11043−11051

The Journal of Physical Chemistry A

Special Issue Preface

1970, was due to my slow response to Ludwig’s philosophy of guiding young scientists: theoretical chemistry is the theory of everything in chemistry; therefore, Ludwig offered, uniquely, a very broad variety of subject areas to his Ph.D. students, ranging from hydrogen bonding and hydrogen transfer via helix−coil transitions of polymers to path integrals and scattering theory, but he challenged them to find their own topics in the given areas. At the same time, he provided all support that would eventually allow them to make progress. Thus, to me, he suggested the field of quantum reaction dynamics. At the time, this field was a “sleeping beauty” [126]. Indeed, it occupied my attention for the rest of my life in science, but it took about a year before I discovered my first topic. Meanwhile, I studied the literature in my little office (it was just a broom closet but the only quiet room at Hofacker’s Lehrstuhl), but while this is necessary for background, I did not find it productive at all; therefore, I got more and more desperate until I told Ludwig that I wanted to leave the field and look for a Ph.D. elsewhere. Wisely and patiently, he suggested that I should take time to visit other groups, but he would keep the door open in case I wanted to return. During my travels, I met a young physical chemist, Birgit Hauffe, who had just measured the branching ratio for elementary triatomic reactions that yield competing products. Inspired by this interaction, I returned to Ludwig. Because nobody had ever carried out quantum simulations of such reactions, I decided to take on that task. It thus became my topic for the Ph.D. [3]. The two lessons from this experience were traveling and talking with other scientists about their work in neighboring fields can be inspiring and, from then on, I would always be able to find new topics worth developing. I would add that Ludwig’s way of challenging young scientists was unselfish. In fact, during the entire period of our association (1970−1985), he never put his name on any of my papers [2−58]. For him, the measure of success or benefit was not in the number of papers but rather in the number of successful Ph.D. students. For example, nine of his co-workers were promoted to professors  more than from any other German group in theoretical chemistry. Ludwig also served the scientific community as cofounder and Editor-in-Chief of Chemical Physics. Thus, I could see how a scientific journal is run. This experience was encouraging later on, when I had the chance to serve as Co-editor of several special issues and of a book [[1−6]]. My decision to pursue a career in theoretical chemistry was strengthened by the summer school in quantum chemistry in Uppsala and Beitostølen in 1970, held by Per-Olov Löwdin and his international team. At that time, Ph.D. students from all over the world attended Löwdin’s summer schools, which provided some common standards and also some feeling of becoming a member of a community. Sadly, however, it was the time of the Iron Curtain and the Cold War. 1970 was the last year in which the government of the former German Democratic Republic (GDR) allowed participation of their young theoretical chemists in Löwdin’s summer schools. With few exceptions, the GDR, as well as the governments of the other Soviet block countries, imposed a strict prohibition against attendance by their scientists to meetings in the West. The result was the loss of mutual scientific progress that would have been promoted by open communication. Many suffered from this imprisonment, which contributed to the Communist countries’ loss of the Cold War, essentially with the fall of the Iron Curtain in 1989. Only once during 20 years was I

permitted to meet with young theoretical chemists from the GDR (including a Ph.D. student Angela Merkel, now Kanzlerin Merkel), namely, when I was invited to visit the Academy of Sciences of the GDR in (East) Berlin, in the early 1980s, by their most important representative of theoretical chemistry, Lutz Zülicke (who was not a member of the Communist party!) At the same time, young theoretical chemists in the European Union could profit from a political tail wind supporting international cooperations. Thus, Jonathan L. Connor from the University of Manchester (U.K.), Werner Jakubetz from Universität Wien (Austria), and I were able to meet in 1973 at the spring workshop of the Centre Européen de Calcule Atomique et Moléculaire (“CECAM”) in Orsay, organized by Carl Moser. At our first meeting, Moser just walked in with his two little dogs, welcomed us, offered the facilities, and suggested that now we should introduce ourselves and start cooperating on any topic that we would choose. This is how our joint work on quantum dynamics of elementary chemical reactions started. Our discoveries of various effects over almost two decades [6,11,14−16,18,22, 23,26,27,30,33,41,45] employed the state-path-sum (SPS) method for propagation of scattering matrices [5], a discrete version of path integrals that suggests to one the possible paths that a snail can take while winding from one point (reactants) to another (products) (see the cartoon on the cover). The SPS method was given to me as a gift while I was dreaming. The late 1960s and early 1970s saw student revolts in many countries. In Germany, they started at Freie Universität Berlin (FUB) and then broke out in many other places, including Hamburg and Munich. There were two major motivations: protest against West Germany’s support of dictatorial governments (e.g., in Iran and South Vietnam), combined with the U.S. war in Vietnam, and protest against all rigid structures or rites in families, the establishment, and education in Germany, which had their roots, possibly in part, in Nazi ideology. In contrast with many others, including my brother Michael, I got suspicious, however, when I noticed that the original movement was infiltrated by Communist opponents, whose dogma I considered sad and bad, specifically that of the Cultural Revolution of Mao Tse-Tung. For example, chemistry students at the FUB dictated that one can never fail ultimately in Diploma examinations (according to Mao, examinations are a means of the bourgeousie to suppress the working class), and while the Red Guardians killed Professors in China, I sadly witnessed how some student-extremists made appeals to kill one of my Professors. Others forgot to distinguish healthy traditional rules from bad ones and simply went ahead to replace all of them by “moral freedom”, including use of drugs (my brother never recovered from this abuse, which contributed to his death in 2005), free sex, and antiauthorative education (i.e., the child or student should decide whether and what to learn.) Teaching and learning at universities was hindered and roads were blocked by students and (mostly) young academics on strikes. In this situation, the new socialdemocratic government of Willy Brandt in Germany introduced a “trick” i.e. within the rather short time of 1 or 2 years, it created thousands of new positions for professors. Once the protesting young academics entered into these positions, they became state’s employees who were forbidden to strike. Student revolts were thus quelled. I kept remembering, however, that some of those state’s employees declared that they would put their socialist ideals in practice 11044




scientific side, I experienced another philosophy of promoting young scientists, quite different from Ludwig’s: Raphy suggested all of the detailed steps to advance his theory, broadening and deepening my understanding of chemical reaction dynamics most efficiently. The immediate advances, documented in refs [9,10,13], stimulated subsequent extensions and various new applications [12,14,22,25,27]. The scientific lesson for the long run: Missing information is not a reason why chemical reactions should be statistical. Therefore, I started my “fight against the dragon” (see cartoon on the cover), that is, to search for mode-selective chemical reactions that use energy in order to produce specific products faster than their enemy, statistical intramolecular vibrational distribution (IVR), dissipates it. Winning this fight was not trivial; it meant falsifying the statistical assumption underlying transition-state theory, which had been accepted as dogma by almost all chemists. The most beautiful year of my life was, however, not in a paradise. Toward the end of my postdoctoral visit with Raphy, my Israeli partner, Hadassah Kaplan, and I discovered how information about energy consumption and energy release in chemical reactions and back reactions are related by microscopic reversibility, or detailed balance [10,13]. Our finding implied that subgroups of Raphy’s students working on presumably different topics actually overlapped. This resulted in conflicts of interest and strains in the group. On the nonscientific side, we got exposed to the conflict between Israelis and their Arabic neighbors (e.g., when a group of young Palestinians attacked our car in Nablus). The lessons, or dreams, I took home: try to avoid conflicts among co-workers; a friendly atmosphere in the group is important for a rich life in science; and try to find and use a way to cooperate jointly with both Israelis and Palestinians! Back home in Munich, I longed for a partner with whom I could cooperate. It so happened that Ludwig Hofacker hosted a young Alexander von Humboldt U.S. Senior Scientist Awardee, Dennis Diestler, who was also looking for a partner. What a gift! Dennis became my third academic teacher, introducing me to the quantum theory of chemical processes in the condensed phase [17]. We became friends and continue to enjoy fascinating research until today [180,181,198]. The key lesson: One partner such as Dennis is enough to enjoy science. I also adapted his ethical principle of clear documentation of the assumptions and approximations underlying the model systems and techniques. After the years of apprenticeships (1970−1976) with my three academic teachers, Ludwig Hofacker, Raphy Levine, and Dennis Diestler, the quantum theory of chemical processes remained my field of research, with two exceptions [65,103]. In the late 1970s and early 1980s, several of the condensed-phase studies were carried out in fascinating cooperation with Alex Blumen. Two important mechanisms that were discovered during this period are illustrated by cartoons on the cover: energy accumulation in matrix-isolated molecules [19− 21,24,25,32,37] and rotating molecules trapped in pseudorotating cages [31]. In addition, we discovered the concentration and time dependence of energy transfer to randomly distributed acceptors [28]. In 1980, Joachim Römelt (Universität Bonn) and I met at the Symposium für Theoretische Chemie, which marked the start of a wonderful cooperation and friendship. We introduced hyperspherical coordinates into quantum reaction dynamics [34] (we called them “Delves’ coordinates”, adapted from

through a long march via the institutions. Should I have been surprised, therefore, when, as the recent chairman of the committee for examinations in chemistry at the FUB, I found myself fighting against installment of a new law that reminds me of Mao’s rules (i.e., it is up to the student whether he should participate in any classes or not, and if he would fail in any examinations, then this should not count, at least until 2015.) For theoretical chemistry, there was another, specific reason for increasing the number of professors in West Germany by an order of magnitude (from, say, 3 to 30) during the 1970s: Woodward and Hoffmann’s discovery of symmetry rules (the “Woodward−Hoffmann rules”) that govern a large class of chemical reactions was a promising example of innovative cooperation between leaders in synthetic and theoretical chemistry, suggesting to many faculties that they should hire a theoretical chemist who could cooperate with experimental colleagues from traditional inorganic, organic, or physical chemistry. This trend, sometimes called the “second Woodward−Hoffmann effect”, was accepted initially not only by about half of the rather large German universities with long traditions but also by many smaller ones that had been newly founded during the 1960s. This sudden growth of theoretical chemistry in Germany fostered true giants, all of them in quantum chemistry, such as Reinhard Ahlrichs, Werner Kutzelnigg, Wilfried Meyer, and Sigrid Peyerimhoff, and they were young. But, of course, our country did not have 30 geniuses ready to fill the rather large number of new positions. Naturally, several of those chosen could not fulfill their promise. Rumors about disappointing experiences spread rapidly to other faculties, which reacted by closing their doors to the next generation of theoretical chemists. The consequence of the short-sighted “trick” of the social-democratic government in West Germany, plus the second Woodward− Hoffmann effect, was that there were no (zero!) openings of regular positions for C4(full) or C3(associate) professors of theoretical chemistry for my generation during the 1980s. We were to face a disaster, but we were not yet aware of it. After the Ph.D. in 1972, Marianne and I married. I consider it a blessing that Ludwig Hofacker and Raphy Levine by that time had become friends because I was invited by Raphy to join his group as a postdoc at the Weizmann Institute of Science in Rehovot, Israel. I accepted the offer with warm heart, for three reasons: to learn and participate in developing his new information-theoretic approach to chemical reactions; to live as a young German couple, or family, in the home country of the Jews; and to be present in the original “Holy Land” as Christians. The visit had to be postponed, however, until after the 1973 war between Israel and its Arabic neighbors. So finally, Marianne (pregnant!) and I arrived in August 1974, supported by a Minerva-fellowship, and stayed in Rehovot for 1 year, with the arrangement that I visit Raphy, who had just moved to the Hebrew University of Jerusalem (HUJ), once a week. This year remains the most beautiful of my life. We were young and in love, we luxuriated in the hospitality at the Weizmann Institute like visitors of King Salomon, we became dear friends with several Israelis, we lay and dreamed under orange trees, and visited holy places. We made experiences that I will never forget, such as when our daughter Maike (*1975) was born as “sabra” in Tel Aviv and Dutch origin midwife Sofie presented her to me on her arm, which bore the stamp of a Nazi concentration camp; or when Jaffa, whose family had been exterminated by German murderers, brought fresh oranges from her garden to support the young German family. On the 11045




In recognition of my work until 1984, I received the “Chemie-Dozenten-Stipendium” of Fonds der Chemischen Industrie (FCI) [57]. This is the highest honor that a young, not yet established chemist can receive in Germany. After about 100 awards to experimentalists during 35 years, this was the third one for a theoretician. I knew that by all experience, this distinction would raise broad visibility and stimulate strong interest of faculties. I was so glad about the prize that I felt I could embrace the whole world, and everybody in it. In practice, I embraced Hofacker’s secretary, Ingrid Braun, who supported all group members most efficiently and wholeheartedly. Continuous and entirely nonbureaucratic support from FCI has been a blessing, from 1978 until 2011. Despite all of the pleasant memories of my time in Hofacker’s lab, my tenure ended with the second crisis in 1985, just as it had begun with a crisis in 1970. The reason was that as Privat-Dozent (1981) with Habilitation (1978), I occupied only the position of Akademischer Oberrat a.Z. The tiny abbreviation “a.Z.” stands for “auf Zeit”. The literal and bureaucratic translations are “temporarily” and “definitely without any extension”, respectively. At the end of 1985, I had to leave Hofacker’s group, but where was I to go? Germany’s young academia in science and also in the humanities faced the disaster that had been launched in the early 1970s (see above). For theoretical chemistry, there were no regular openings for C3 or C4 professorships for about 50 candidates during the 10 years of the 1980s. The clock was ticking. In just a few more months, I would share the fate of dozens of young Privat-Dozenten who had to leave the universities (and take positions in chemical or computer industries). The release from this rather desperate situation is due to the efforts of Nikolaus Fiebiger, rector of Universität Nürnberg (Bavaria). He recognized the national emergency (i.e., Germany was about to lose a whole generation of young academics). On Fiebiger’s advice, Bavaria and subsequently other Bundesländer (states) set up the “Fiebiger Programm”, which allowed Universität Würzburg to appoint me as FiebigerC3-professor of theoretical chemistry, starting in November 1985. Thus, my academic career was saved in the last minute.

nuclear physics, while Aron Kupperman coined the term “hyperspherical”). In combination with the SPS method [5], this provided a major methodological breakthrough, allowing us to carry out the first quantum dynamics simulations of hydrogen exchange reactions [35,38,43,45] and collisioninduced dissociations [36], introducing the second Born− Oppenheimer separation of light (hydrogen) versus heavy nuclei [44], and discovering a new type of chemical bonding, that is, vibrational bonding (see the cartoon on the cover) [42,44,46,47,50,52]. During the academic year of 1984/1985 came another blessing. Heloiza Ribeiro Schor from the Universidade Federal de Minas Gerais in Belo Horizonte (Brazil) visited me. We had a fantastic time together, discovering hyperspherical vibrational modes [48] and the (nonstatistical!) phenomenon of hyperspherical versus local mode selectivity in dissociations of vibrationally excited molecules [51,53,54,60]. This development profited from my joining forces with Ronnie Kosloff during a visit to HUJ in 1984. (He had just achieved a methodological breakthrough, i.e., time-dependent wavepacket propagations for bimolecular reactions by means of efficient fast Fourier transformations between the representations of the wave function in coordinate and momentum spaces.) By analogy, we could apply his method, for the first time, to unimolecular dissociations [56]. Subsequently, comparisons of uni- and bimolecular reactivity allowed us to predict modeselective transition-state spectroscopy (i.e., near-degenerate resonances close to the transition state may decay toward one or the other of two competing products [68]). Since then, I switched from previous almost exclusively time-independent scattering theory (for an early exception, see ref [4]) to timedependent quantum dynamics simulations of chemical reactions. Looking back, I attribute this conceptual “change of paradigm” to three giants, namely, Eric Heller and Joshua Jortner as well as Ahmed Zewail on the theoretical and experimental sides, respectively. I consider myself fortunate to be an active witness to the enormous development of chemical reaction dynamics that they have triggered. In Hofacker’s lab, I also advised my first Diploma and Ph.D. students and the first postdoc, Gernot Hauke [34], Gerhard Reuschel and Christian Freyer [103], and Tomi Joseph [61], respectively. Those Ph.D. theses were in macromolecular chemistry, that is, not in my main field, but still within the broad scope of Hofacker’s. Oskar Nuyken and I twin-guided the experimental and theoretical parts for the design and kinetics of polymerization, respectively [[[1,2]]]. The Ph.D. students were motivated by my first special class “Kinetics on the Computer”. (The only mandatory class that I was permitted to teach at TUM was “Mathematics for Chemists”.) I also started the first visualizations of wavepacket dynamics, still with old-fashioned techniques using a 16-mm-film camera. At that time, some established scientists would smile at the computer-generated movies, call them “Micky-Mouse-films in theoretical chemistry”, and even block support, but others recognized that one could discover effects of quantum reaction dynamics more easily by viewing films rather than individual snapshots of the time evolutions. Today, imaging of wavepacket propagation is a field of research in its own right, both experimentally and theoretically, and it has been a privilege and pleasure to cooperate on this field with one of the leading representatives in informatics, Hans-Christian Hege (ZIB Berlin) [186,193,195].

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WÜ RZBURG 1985−1992 When I arrived at Universität Würzburg on November 1, 1985, theoretical chemistry was a new field for the faculty of chemistry. I could feel the expectations of my colleagues and the inquisitiveness of the students for their first professor of theoretical chemistry. The success of the start depended foremost on two persons: (i) Postdoc Tomi Joseph was the only one accompanying me from Munich to Würzburg. While I carried the lessons I had been taught with a strong will to carry them out to the benefit of my new faculty, Tomi transferred the methods. His extreme efforts were rewarded by the first paper on infrared laser control of chemical reactions [61]. This work turned out to be the seed for about half of my research activities during the coming 25 years. When I presented the preliminary results in application for support by the Deutsche Forschungsgemeinschaft (DFG) in the frame of a research network, a referee declared, in front of all of the committee members and the representatives of the DFG: “But this is impossible!” Yes, at that time, laser control of reactions was just a prediction by a few theoreticians. The farsightedness of DFG research director Manfred Mahnig catalyzed the necessary support so that I could contribute toward its realization. (ii) I had to buy a small computer with indirect, but clear, instruction 11046




(now Professor at Universität Kiel), Bettina Just, and Wolfgang Karrlein, also published papers without their Doktorvater. In 1989, accumulating discoveries [62,63,66,68−70,72] suggested the first special issue on “Mode Selective Chemical Reactions”, which I edited together with Charles Parmenter [[1]] (see also ref [75]). Theoretical chemistry had become a pillar for founding the faculty’s collaborative research network (Sonderforschungsbereich “Sfb” 347) on “Selective Reactions of Metalactivated Molecules”, which was coordinated in model fashion by Helmut Werner, receiving several millions of DM support from DFG. After I left Würzburg in 1992, the best expression of their appreciation of theoretical chemistry has been that they opened altogether three C3 positions. Today, Würzburg is one of Germany’s centers of the field. Through a kind of autocatalytic reaction, the group attracted postdocs and visiting scientists, among whom were Jaime Combariza from Columbia, Ventrakatraman Mohan from India, and Gennadii Paramonov from Minsk (Belarus). Gennadii joined us in 1990 (i.e., as soon as President Gorbachev “melted” the Iron Curtain by “glasnost i perestroika”). This allowed rather free traveling of scientists from the previous Soviet Union to the West, so that we could join forces. An acknowledgment to Gorbachev is in our first joint paper on IR laser control of isomerization reactions [82]. Fifteen additional ones were to follow [90,94,100,101,108,109,115− 117,122,124,129,160,175,186]. In recognition of his pioneering contributions, I invited Gennadii as Alexander von Humboldt Research Awardee (2000). The fall of the Iron Curtain and of the Berlin wall came like a biblical wonder. An indication of the depth of the division and of the ongoing political avalanche was evident at the third International Symposium on Elementary Processes and Chemical Reactivity in Liblice (Czechoslovakia) in September 1989, organized as a meeting place for theoretical chemists from eastern and western Europe. Colleagues from the GDR were still afraid that discussions with western scientists could be watched over by camouflaged members of their secret service (called “I.M.s”), while colleagues from Czechoslovakia and Hungary already felt free to discuss science openly with western colleagues. Later, one of the I.M.s applied for a position in my group, but I was warned about his previous role and did not accept him. Two Diploma students, who grew up in the former GDR, told me later that they served in the Volksarmee (people’s army) just in the fall of 1989, and they were already preparing to march into Berlin in order to prevent the fall of the Berlin wall. We were lucky that the German Re-Unification was made possible without the shedding of blood. The subsequent wars in the former Yugoslavia showed how disastrous it could have been. At that conference in Liblice, I met Chantal Daniel (Université Strasbourg). We became friends from my time in Würzburg until today, combining quantum chemistry and quantum dynamics simulations for organometallics [97,104,106,111,145,150]. Unfortunately, my affection for science in Würzburg was at the expense of my family, then including three children, Maike (*1975), Jan (*1979), and little Mathis (*1987). They stayed in Munich because Marianne’s position as teacher in Gymnasium could not be transferred from Munich to Würzburg. As a compromise, I worked in Würzburg 4 days a week and spent the rest of the week visiting the family and friends in Munich as well as teaching science and theology at AF. Four days with 100% dedication to science, from waking up

from the Bavarian government that it had to be a microvax from the DEC company, the world’s second-leading company at the time (1986). On farsighted recommendation of my colleague from informatics, I insisted, however, on installment of a Unix system, which was a new challenge for DEC. To be on the safe side, I invited expert Micha Berman from HUJ to Würzburg to supervise the installment. In 3 weeks, he detected that they did not fulfill their commitment but instead tried to defraud me. Without Micha, I would have lost my small budget for buying computers, without being able to carry out any quantum dynamics simulations. The faulty installment then was replaced by a satisfactory one, but the bad experience contributed to the downfall of the DEC company. Even efficient lobbyists with amazing control over Bavaria’s investments in computer facilities at universities could not help. They simply disappeared. As a new member of the Institut für Physikalische Chemie, I was pleased to be invited to joint excursions to the beautiful Frankonian surroundings of Würzburg, last but not least in order to foster the community of professors, employees, and co-workers. During one such outing in late April 1986, we suffered from a horrible accident. On a bicycle tour close to the vineyards along the river Main, we were enjoying the sun shirtlessly, when quite suddenly, a cloud appeared, dropping refreshing rain on our bodies. But a few days later, our government admitted that the cloud had carried nuclear waste from Chernobyl. Since then, I have been on alert when governments or companies try to turn nuclear catastrophies into trifles. Recognition by my new colleagues at the Institut für Physikalische Chemie and by the students also depended on teaching. It had been agreed that I should teach the entire set of mandatory lectures because this would allow us to share the load of oral examinations (2 weeks were devoted twice a year for this purpose.) Thus, during the first couple of years, I had to prepare new lectures for chemical thermodynamics, statistical thermodynamics, chemical kinetics, symmetry in chemistry, molecular spectroscopy, and quantum chemistry. In addition, I taught special classes on “chemical reactions on the computer”, including kinetics (same as in Munich), molecular dynamics, and quantum reaction dynamics. On average, preparing 1 hour of lecture for the first time costs about one full day. Hence, in the beginning, there was little time left over for research. Fortunately, this investment payed off because after a year or so, the first very good Diploma and Ph.D. students joined the group. Dedicated secretaries Inga Rexrodt [63] (1985−1989) and Ursula Müller (1990−1992) supported us wholeheartedly. In the end, the harvest of teaching in Würzburg (1985−1992) included 12 Diploma theses and 7 Ph.D. theses [[[3−9]]]. Among the phenomena we discovered were the limited role of the reaction path [67], extreme mode selectivity [76], isotope selective IR+UV laser control [86], delay times in Raman scattering [88], and counterintuitive isotope effects in thermochromic molecules [96]. Our investigations on the last three problems involved fascinating cooperations with brilliant experimental colleagues from inorganic chemistry (Helmut Werner), physical chemistry (Wolfgang Kiefer), and organic chemistry (Helmut Quast). The work with Quast turned out to be most stimulating [109], even for one of my present topics of research, electronic fluxes during pericyclic reactions [195,196,199] (see the cartoon on the cover). I was proud and happy that several of the Ph.D. students, Bernd Hartke 11047




Chemie of FUB wisely voted to foster “theory for femtosecond chemistry” because they could foresee its enormous potential. Their support for this field was excellent. It included positions for a Habilitand, who could build up a subgroup, two or three Ph.D. students (I always appointed one of them to the Habilitand), a system administrator for the computational hardware and software and for scientific computing, a secretary, and a student helper. Also, I had almost one million DM for buying computers, and I had a generous annual budget exceeding 40,000 DM or 20,000 EURO. Excellent indeed! Again, the start at FUB depended on very few excellent coworkers: Holger Busse [136], Olaf Brackhagen [102,136], and Birgit Reischl(-Lenz) [98,112,113,121,123,125] transferred the methods from Würzburg to Berlin, while in my heart, I brought the lessons that I had learned and implemented them. Already during the first month after arrival, I could contribute our expertise to the next successful evaluation of my new colleagues’ network Sfb 337 on “Energy and Charge Transfer in Molecular Aggregates” at the FUB. Excellent holders of the key positions, together with very good Ph.D. students, induced again the type of autocatalytic growth of the entire group until its maximum size of about 30 members was reached. The Habilitanden included (in chronological, sometimes overlapping order) Burkhard Schmidt [110,115,119,128,137,142,147,155,162] Regina de Vivie-Riedle [111−113,121,125,130], today Professor at LMU München Peter Saalfrank [111,119,125,143], today Professor at Universität Potsdam Oliver Kühn [127,132,133,146,149,164,188,192], today Professor at Universität Rostock Leticia Gonzalez [134,139,140,141,145,146,150,153,155,156, 161,162,166,168,169], today Professor at Universität Wien Monika Leibscher [171,178,182,187] To the joint papers listed with their names above must be added many others published on complementary topics by their own subgroups. Bright or even brilliant postdocs and visiting scientists, some of whom were Alexander von Humboldt awardees (AvH), attended the group for one or several years, including (again in chronological and sometimes overlapping order) Gennadii Paramonov (AvH) (see above) Mikhael Korolkov, also from Minsk (Belarus) [115−117,122, 124,137,142,149,151,158,159,164,170,173,174,184,189,191] Nadja Doslic (AvH) from Zagreb (Croatia) [127,132,146] Yi Zhao from the group of YiJing Yang (Hong Kong) [133,138] Jocelyn Giraud-Girard from Toulouse (France) [120,136,143] Tamar Seideman (AvH) from Evanston (U.S.A.) [171] Andre Bandrauk (AvH) from Sherbrook (Canada) [180,181,183,185] Dennis Diestler from Lincoln (U.S.A.) [180,181,198] It was a great pleasure to cooperate with international friends and partners and their groups (see below). Again, dedicated secretaries Annerose Polinske (1992−2002 and 2011−2013) and Julija Djordjevic (2003−2012) as well as system administrators Holger Busse [136] (1993−1998), Markus Oppel [143,145,152,160] (1998−2004), and Holger Naundorf (2005−2011) and the student helpers supported all of us most efficiently. In the end, the scientific harvest includes 12 Diploma, Bachelor, and Master theses and, so far, 16 Ph.D. theses [[[10−25]]]. Beyond all of their scientific contributions,

until falling asleep at midnight, led to insidious erosion of communication with the family, which I did not recognize until it was too late. The situation in Wü rzburg was also unsatisfactory because I never had the chance to make friends during the weekends (i.e., I never became a Würzburger).

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BERLIN 1992−TODAY In 1991 came the call to my present position as C4 professor at the Freie Universität Berlin (FUB), one of the best places for theoretical chemistry in Germany. Berlin-Dahlem is the birthplace of my field in science (in 1931, Henry Eyring and Michael Polanyi from the neighboring Kaiser-Wilhelm Institut für Physikalische Chemie and Elektrochemie (KWI-PCE) published the first potential energy surface for chemical reaction dynamics), with outstanding scientific and cultural environments and with the prospect to participate in the merging of the East and West after the fall of the Berlin wall. The offer was very attractive, but the negotiations almost failed. The main obstacle was an indirect inheritance from the Nazi era with its control of all aspects of life by the central government. In contrast, West Germany had been founded as a federal state, purposely without any central coordination of education. Each of the individual Bundesländer (states) set up its own system, of course considering it to be better than the others. The consequence was that Berlin refused to offer a position in Gymnasium to Marianne because she would come from Bavaria. This was degrading, and Marianne understandably decided to keep her position in Munich. The head of the committee for the negotiations, Helmut Baumgärtel, insisted, however, that the offer was subject to the condition that I should come to Berlin with my family. Because of this, at the end of 1991, I sadly explained to him that I was unable to accept the offer. Three days later, he called back saying that the family condition had become obsolete. Then, after consultations with the family, I accepted the call, and started at the FUB on April 1, 1992. Since then, I became a frequent flyer between work in Berlin and family in Munich, on a 4 + 3 days arrangement just as before when I was at Würzburg. Over the many years, however, erosion of communication with Marianne proceeded. We sought help from our priest, who finally suggested that in order to save our marriage, I should undergo psychoanalysis. I did so, for that purpose, from 1997 until 2000, and it turned out to be one of the richest experiences of my life, actually saving it. Reference [199] is dedicated to my doctor, Dr. med. Emma Auch-Dorsch, for that reason. But it did not save our marriage. I separated from Marianne in 1998, after Etsuko visited me on a journey to visit her family and friends all around the globe, and we fell in love. Marianne and I were divorced in 2000. Another reason for the breakdown of our marriage was that in case of a conflict of interests, I would compulsively give first priority to work. I would not call myself a neglectful father, but there were situations of emergency when the husband or father was badly needed, but missing. I can see the association with the book title “Vaterlose Gesellschaft” (Society without Fathers) by Alexander Mitscherlich, leader of the Frankfurt school of philosophy during the student revolts in the late 1960s, who traced this compulsive behavior (i.e., that work has first priority) back to its origin in Nazi ideology. Today, I try to take a more balanced approach to life. The C4 professorship at the FUB was dedicated to my field of quantum reaction dynamics. Soon after Ahmed Zewail’s first (1987) observation of chemical reactions on the femtosecond time scale, the Institut für Physikalische and Theoretische 11048




In 1998, Ludger Wöste initiated the Berlin network (Sfb 450) on “Analysis and Control of Ultrafast Photoinduced Reactions” with about 5 theoretical and 10 experimental groups, with generous support from the DFG over 12 years. Obviously, the topic was in the heart of my research. In the frame of Sfb 450, we could achieve significant progress in femtosecond chemistry, for example, the discoveries of subpicosecond spin−flip [149] and coherent spin control [158,164,170], laser separation of photofragments [154], laser symmetry breaking [156], as well as the first deciphering of the reaction dynamics underlying optimal-control laser fields [150]. Several developments were made together with my colleagues from the department of physics, Ludger Wöste [145,150] and Nikolas Schwentner [149,174], and, by an exceptional rule of DFG to make amends for the Holocaust, with my Israeli friend from HUJ, Benny Gerber [142,149,174]. 1998 was also the year of great scientific consequences for private reasons: After Etsuko and I fell in love (as explained above), we wanted to meet in Japan. This provided the highest motivation to start cooperations with distinguished colleagues and young scientists in Japan! Joint publications, either directly or with excellent co-workers, document the significant progress that we achieved together (in chronological order) with Koichi Yamashita (Tokyo) on control by means of chirped laser pulses [138], with Yuichi Fujimura (Sendai) on laser separation of enantiomers as well as ignition of molecular propellers [134,139,140,141,144,148,155], with Yasuteru Shigeta and Kiyoshi Yagi (Tokyo) on the induction of electronic ring currents by means of circularly polarized laser pulses [165] (see the cartoon on the cover), with Hirohito Ikeda (Sakai) on electronic fluxes during molecular vibrations [186], with Hirohiko Kono (Sendai) as well as Kazuo Takatsuka, supporting Kentaro Yamamoto (Tokyo), on electronic fluxes during pericyclic reactions [199] (see the cartoon on the cover), and with Shiro Koseki (Sakai) on the induction of very strong magnetic fields in molecules by means of circularly polarized laser pulses [200]. I am so happy today not only because I am married to Etsuko but also because I have wonderful friends in Japan. In parallel, we started cooperation with YiJing “Gene” Yan in Hong Kong (not so far from Japan in the view from Berlin). I admire Gene not only for his pioneering work on quantum control but also because he helped to resurrect science in China after its breakdown during Mao Tse-Tung’s Cultural Revolution. He was forbidden to read any book during 5 years of forced labor on a farm. Deng Tsiao Peng enabled his education in the United States. He returned and became head of twin-groups in Hong Kong and in mainland China, supporting visits of his co-workers abroad. They returned with the strategic goal to raise China to number one worldwide. One of them was Yi Zhao, who came as a postdoc in my group, and now, he is professor at Xiamen University, one of China’s centers for theoretical chemistry. In conclusion, I see myself as an active witness to the impact of global politics on theoretical chemistry, with feedback. And again, I am so happy to have wonderful friends in China. A similar conclusion holds for the consequence of a coffee break in Bet Belgia Restaurant of HUJ, while I was visiting Benny Gerber in connection with our cooperation in Sfb 450, in 2005. Accidentally, I fell into a discussion between Israeli and Palestinian friends and partners, Shmuel Zilberg (HUJ) and Omar Deeb (AlQuds University), on quantum chemical applications of their new method for locating conical

I admire the accomplishment of Ingo Barth [163,165,167,168,172,175−177,179,186,192,194,195] (see also [200]) because he was handicapped, without hearing from birth. As a teacher of sign language, he introduced about 500 new words, from “attoseconds” and “laser pulses” to “zeptoseconds”, taught them to a team of five enthusiastic translators, and, with their help, communicated at international conferences. Another 15 or so Ph.D. students earned their degrees in our group, but those were guided exclusively by the Habilitanden, and therefore, they are not listed here. In order to celebrate the installment of the chair for the theory of femtosecond chemistry at FUB, I followed the advice of Ahmed Zewail and John Polanyi and organized the first international conference in this field, “Femtosecond Chemistry  The Berlin Conference”, in March, 1993. More than half of the leading pioneers of the field came to Berlin, among whom were two Nobel Laureates (John Polanyi and Lord George Porter) and two who later became Nobel Laureates (Ahmed Zewail in 1999 and Gerhard Ertl in 2007). During the conference, Polanyi was awarded an honorary doctoral degree by the FUB, not only for his Nobel contributions but also because he was born and grew up in Berlin until he emigrated soon after the Nazis took over in 1933 and forced his father, Michael Polanyi, pioneer of chemical dynamics (see above), to leave the KWI-PCE because he was Jewish. John’s lesson to us and to the politicians who attended the ceremony: Do not allow politicians to destroy excellent science, possibly in 1 year, because then it will take more than 50 years to build it up again, if at all. The conference also contributed to the merging of the East and the West. For most of the theoretical and physical chemists from the former GDR, this was the first opportunity to meet with their western colleagues, and vice versa. The results of the conference are documented in the 1993 special issue on “Femtosecond Chemistry” of the J. Phys. Chem., which I co-edited with Welford Castleman, Jr., [[2]], and in the two volumes of the 1995 book on Femtosecond Chemistry, which I co-edited with my friend and colleague from the physics department of the FUB, Ludger Wöste [[3]]. Since 1993, the series of conferences on “Femtosecond Chemistry” has been organized by friends and leading colleagues in Lund (1995), Lausanne (1997), Leuwen (1999), Toledo (2001), Paris (2003), Washington, DC (2005), Oxford (2007), Beijing (2009), and Madrid (2011). The next one will be held in Copenhagen (2013). For me, the friendship with Volkhard May [102] from the (eastern) Humboldt Universität stands as an example for the merging of the East and West. For many years, our groups met for “Academic weekends” to explore new developments in our science in the beautiful close or more distant environments of Berlin, from the Baltic Sea in the North through the lake district to the Elb-Sandsteingebirge (sandstone mountains at river Elbe) in the South. In 1994, my friend from theoretical physics at Universität Kaiserslautern, Jü rgen Korsch, and I began serving as coordinators of the national research network “Time Dependent Methods and Quantum Phenomena in Physics and Chemistry”, supported by DFG during 1994−2001. It was comprised of about 30 groups, and their cooperations contributed to the success and visibility of the field worldwide. Seven young scientists were promoted to professors during this period. In Germany, quantum reaction dynamics was established as the second major field in theoretical chemistry, next to quantum chemistry. 11049




controlling financial support for chemistry. I was elected, and re-elected, as representative of theoretical chemistry in the Fachforum Chemie of the DFG. The task was to read all of the applications, specifically in quantum reaction dynamics, and all of the referee reports and then to decide on the grants, during 2003−2011. On one hand, it was great to support the best projects in our field. I confess that my heart beat in particular when I could support women scientists. On the other hand, often it was also bitter when we could not launch all of the very good projects that we would have liked to support because of the lack of money. Another burden that I assumed during 2002−2012 was as chairman of the committee for examinations. This cost at least one full working day per week and included joyful duties such as nominating the most able students for scholarships from Studienstiftung, as well as less pleasant ones, such as dealing (even sometimes in court) with a few trouble makers who, for example, did not study at all but tried to profit from tax payers’ support of “students” by abusing the laws that had been installed by Berlin’s “rot-rot” social− democratic−communistic Senate, as explained above. I was lucky that all committee members, including the professors, superb advisors (Christiane Müller and Thomas Lehmann!), and also the student representatives always cooperated in a most constructive and kind manner. The third task, which I was more than happy to accept, was to serve as Vertrauensdozent (professor of liaison, 2001−2015) for my group of about 15 Studienstiftler from all fields of science (except chemistry), humanities, medicine, and the arts. I consider it a gift that I can pass on that part of the richness of my life that I received from my Vertrauensdozent, Hans Maier, as a student and Ph.D. student in Munich (1968−1972). Every year, we make an excursion to one of the beautiful and exciting cities of Europe. Since 2001, we have explored Wittenberg, Gdansk, Rome, Istanbul, Riga, York, Granada, Geneva, Glasgow and Edinburgh, again Istanbul, and Thessaloniki, and next year, we plan to go to Lviv. In 2009, I was elected as member of the German National Academy of Sciences Leopoldina. It is time to finish. My successor, Beate Paulus, is already here. She is a quantum chemist with a reputation in method developments and applications in solid-state and surface sciences, and to my great delight, she is also open to combine her expertise with ours [193,195,198]. She is also a brave mother to three young children. Thanks to the chancellor of the FUB, Peter Lange, we could work as twin-leaders of our two groups of theoretical chemistry for 1 year before my retirement. This allowed an optimal transition to the next generation. It is a wonderful feeling to know that theoretical chemistry at the FUB will keep flourishing.

intersections. Later, I listened to some of their discussions on politics, culture, theology, and so forth, which were controversial but civil. I asked them whether I might join their efforts by contributing quantum reaction dynamics, and happily, they agreed. Thus, together with experimental partner Yehuda Haas (HUJ) and “my” young scientists, Leticia González and Monika Leibscher from the FUB, we began a “trilateral project” supported financially by DFG and scientifically by Tamar Seideman (Evanston) [171] and by Micha Baer (HUJ) [187]. The project will last until 2014, but I can already make an intermediate summary. On the scientific side, it is most rewarding: By combining, for the first time, quantum chemistry, quantum reaction dynamics, and molecular symmetry, we were able to discover new effects (e.g., for laser separation of nuclear isotopomers [171,182,187]). From a political viewpoint, it turns out to be the most difficult cooperation that I have ever coordinated. For example, it hurts my heart that the Ph.D. degrees that our Palestinian students earned at the FUB, an excellent German university, are recognized in all countries worldwide that are leading in theoretical chemistry but not (yet) in Palestine. From a personal perspective, the cooperation was a gift when all of us could enjoy the science and then meet for delicious Arabic, Israeli, or German dinners! In 2008, I was able to catalyze another honorary doctoral degree for a great scientist from Canada, André Bandrauk. It was not only because as AvH awardee, he introduced attosecond chemistry to our group (see the publications listed above and the special issue [[6]]) but also because he was born in Berlin, during World War II, as son of a Ukrainian mother who worked as a forced laborer. During the entire 20 years at the FUB, I enjoyed sharing fascinating developments on quantum reaction dynamics with friends, partners, colleagues, and young scientists through many conferences. Some of them remain special pearls in the chain of memories. These include, of course, the series of conferences on “Femtosecond Chemistry” (see above) and also the 1995 Solvay Conference on “Photochemistry: Chemical Reaction and Their Control on the Femtosecond Time Scale” in Brussels, the 1995 Conference on the “Dynamics of Molcular Collisions” in Asimolar, California, which offered a chance to visit Ahmed Zewail and his group in their CalTech “Femtoland”, the 1996 Nobel Symposium on “Femtochemistry and Femtobiology: Ultrafast Reaction Dynamics at Atomic Scale Resolution” in Bjö rkborn, Sweden, the 2006 and 2009 workshops on “Attosecond Physics and Chemistry” and “Quantum Control of Light and Matter” held at the little paradise of the Kavli Institute at the University of California in Santa Barbara, with a magnificent view to the Pacific Ocean, and last but not least the 2002, 2004, 2005, and 2006 Biannual Conferences on Chemistry in Cairo, which offered an opportunity to foster theoretical chemists in the Arabic world in quantum reaction dynamics; after all, Egypt is the homeland of Nobel laureate Ahmed Zewail. My report for the 1996 Nobel Symposium [126] is a historical overview of the development of molecular wavepacket dynamics simulations for experiments from their beginning in 1926 until 1996, with more than 200 pages, one of them for the acknowledgments, and with 1500 references. Werner Gans searched for the originals in 10 different libraries in Berlin during 9 months, to dig out all of the relevant original sources. You can trust his list of citations. When I turned 55, colleagues and young scientists in Germany decided that I should carry some of the burdens of

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AUTHOR INFORMATION

Notes

Views expressed in this paper are those of the author and not necessarily the views of the ACS.

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ACKNOWLEDGMENTS I have enjoyed my life in science and I have many good reasons to be grateful. Let me express this gratitude with essentially the words I spoke at the farewell Fest on the occasion of my 65th birthday: Thanks be to GOD, to guardian angels, to doctors, to my two wives, to my parents and children, to friends and partners, to my coauthors and co-workers, to my secretaries, advisors, committee members, student helpers, colleagues, and 11050




administrators, who all helped to make my life in science enjoyable. I am grateful for the support from my universities, the TUM, Universität Würzburg, and the FUB, for the scholarships from Studienstiftung des deutschen Volkes, from the Minerva Foundation and from the DFG, and for support for the partners and co-workers and for the equipment from the DFG, the FCI, the Alexander von Humboldt foundation, the Deutscher Akademischer Austauschdienst (DAAD), and the Japan Society for the Promotion of Science JSPS. I thank Leticia González, Oliver Kühn and Peter Saalfrank for their initiative and engagement for this Festschrift, and Ingo Barth, Dennis Diestler, Florian Korinth, Axel Schild and the Editorial staff of the J. Phys. Chem. A for their help with the preparation of this autobiography.

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Autobiography of JÃ¶rn Manz - ACS Publications - American Chemical

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