Special Issue Preface Cite This: J. Phys. Chem. A 2018, 122, 5673−5678
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Autobiographies of Manuel Yáñez and Otilia Mó Published as part of The Journal of Physical Chemistry virtual special issue “Manuel Yáñez and Otilia Mó Festschrift”.
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AUTOBIOGRAPHY OF OTILIA MÓ . THE EARLY YEARS I was born in Lira, municipality of Salvaterra de Miño in the interior of Galicia (northwest of Spain) a rural region with the population very dispersed. The economy was of subsistence, my parents cultivated corn, vegetables, and wine. To have a regular salary my father went to Orense to work in the construction of dams on the Sil river to produce hydroelectric power. As a consequence, my mother took care of the family and the fields. With us was living a cousin, seven years older than me, that I loved because she was permanently looking after me, and therefore I wanted to be always close to her. Actually, when I was 3 years old I wanted desperately to go to the school with my cousin, but at that time the minimum age to be accepted at the school was 6, so my mother decided to talk to the teacher about my interest. The teacher recommend her to buy for me the first school books, which she did. In a couple of months I knew by heart the first three, so finally the teacher decided to admit me at the school, against the official regulations. The school (mine was a primary school only for girls) was about 1.5 km away from our house and I needed to walk back-and-forth twice every day (morning and afternoon) to attend classes; but for me that was marvelous because I was fascinated with the new words I learned. They had a meaning, a meaning that I could understand, as well as the idea behind. It should be taken into account that our mother language was Galician (much closer to Portuguese than to Spanish) but all the teaching at the school was done in Spanish. The numbers also fascinated me, they were magic: That was a totally new and rational world. They followed specific rules that I could apply in some cases and not in others, so for the first time I was facing the importance of controlling the rules that have to be followed. This new scenario showed me that the world was much larger and interesting than I thought, and I started to imagine going around and knowing the world beyond Lira and the events taking place in it. Around 1955 (I was already 8 years old) several new things happened. We had at the school, for the first time, (powder!) milk and American cheese for our morning break, and a photographer came to the school to take individual pictures of all of us. Later on, we knew that these novelties were a consequence of the agreement and ulterior visit to Spain of the president of USA, Ike Eisenhower. The ID cards were introduced and my parents and grandparents went to Salvaterra de Miño to get theirs and to apply for pensions. My grandparents start getting 300 pesetas/month (6$/month). A totally new world! That year a new teacher came to my school, her name was Marina Troncoso, a wonderful professional and a wonderful person. She got informed about a contest for school children organized by the municipality for both boys and girls. The participation was restricted to two kids per school, and I was © 2018 American Chemical Society
one of the selected. In the contest I won a booklet with my name on it and a bank account in my name with 25 pesetas (0.4$). That was my first bank account that I kept many years. The teacher and the Major agreed that they had to do something to facilitate my access to the high school. By law the kids of the rural schools were supposed to do only primary school until 12 years. In the city they finish primary school at 10 and continue at the high school until 17. But this was an impossible goal with the subsistence economy of my family; but my teacher built up the miracle. Doña Marina found out that the company in which my father worked offered scholarships to the advantaged children of his workers. She applied on my behalf and she took me in a train, 10 h, to have an interview with one of the engineers of the company and I got the grant. My teacher also made all the necessary arrangements for me to attend the high school at Pontevedra (the capital of the province, 65 km away from Lira), where she had done her studies to become teacher. She also introduced me to Berta Rey, a friend of her total trust, to look after me while in Pontevedra (I was 10 years old). Berta was half my tutor, half my mother. After attending the classes at the high school I used ́ where the kids to go to Berta’s private internships (“pasantia”) with low performance at the school received some help to improve it. For me this time was a joy, because besides doing my homework I had the opportunity to play the piano, to attend Latin lectures, and to find many books to read. A wonderful way to spend my time until 9 pm, when the lady I lived with, arrived home to give me my dinner. To maintain my scholarship I had to send a certificate to the company where my father worked every two months. As a consequence, the teachers of my public high school knew me very well and most of them really cared about me. In my third year at the Institute a new plan of grants for poor but advantaged students was created at national level and, again with the help of Berta, I applied and got one of those much better grants. At the High School I had very good teachers of Philosophy (Marcelino Jiménez, the director of the High School), of literature (Gonzalo Torrente Ballester), one of the most famous Spanish writers of the last half of the 20th century, and many others. They always encouraged me to go on and help me to face new challenges. The result was that I finally got my entrance at the University of Santiago de Compostela. On that occasion it was Marcelino Jiménez who took me to a Student’s Residence that he knew, where I got a place and the corresponding scholarship. I started my Chemistry studies in the 1965−66 academic year, and something very important happened: I met Manuel Yáñez, and a wonderful common story started. Published: July 5, 2018 5673
DOI: 10.1021/acs.jpca.8b01395 J. Phys. Chem. A 2018, 122, 5673−5678
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AUTOBIOGRAPHY OF MANUEL YÁ Ñ EZ. THE EARLY YEARS I was born on January 22, 1948 in Spain, at that time a sad and poor country, after a cruel civil war and in total isolation after the end of World War II, because of the fascist government ruling my country. My hometown is Lugo, a city of Galicia, in the North West of Spain, of no more than 45000 inhabitants at the time, founded by the Romans, under the name Lucus Augusti about 30 BC. As my professor of literature in my High School used to say, a city with a lot of history and very little current activity. In those years, a large majority of households dreamed only of surviving. That was the case with my family. My father, sick, had no work and my mother was the one who supported the family, by selling fish in the market. I was the last of seven brothers, of whom the only one who survived at the time of my birth was my brother Pedro, the first-born, who was 20 years old, and who was doing the compulsory military service, in Melilla (north of Africa), a Spanish possession for several centuries and that continues being part of our country nowadays. Living with us, in a penthouse apartment with only one small window and about 20 m2, was a niece of my mother, Manolita (17 years old), who worked as receptionist of a dentist with a very small salary. My mother used to go to the market very early in the morning and I was left behind under the care of my cousin. Every day Manolita, on her way to work, took me to the market to leave me with my mother in the market. I used to be there, during the whole morning, surrounded by the ice in which the fish was maintained. Not surprising, in the first three years of my life I suffered two pneumonias; but I survived. The medical doctor told my mother that my possibilities of surviving a third pneumonia were very small. Under this threat, my mother talked to one my uncles, who was teacher in a Primary School, and convinced him that for me would be much safer being at the school, though at that time kids under 6 were not accepted at the primary school. Of course I have no memories of that period, but my mother used to tell me that I was very happy and that one of the consequences of this change was that I could read when I was four years old. When I was 4 my father died, and from that moment I lived alone with my mother, because my brother had gotten married soon after coming back from the military service, and Manolita decided almost in coincidence with all these events to emigrate to Catalonia looking for a better future. I continued attending my uncle’s primary school performing quite well in all disciplines. When I was 9 years old my mother died. She was only 52, but her life had been really tough. My brother, 29 years old, had no kids and he and his wife Modesta decided to take care after me, as their own son. One year later, when I was 10, I passed with good marks my entrance examinations to the High School, and I started this new period with great excitement. My sister-in-law Modesta, while my mother was seriously ill, replaced her at the fish market. When my mother died, she decided to continue with this activity, for which she was especially skilled. Under these circumstances, I felt compelled to help her as much as I could, and in my free time from school I was with her at the fish market. As a consequence I developed a certain ability to clean fish and prepare it properly to be cooked later, but for me the important thing was that being at the High School was like being in Paradise, because my only duty, after helping Modesta in the fish market, was to study, and I loved reading books, solving mathematical problems or
exploring maps. My marks the first year were very good in all disciplines, and excellent in Mathematics, trend that continued all along my seven years of High School studies. My marks were very good in all disciplines, History, Literature, and French; but I particularly enjoyed Mathematics, Physics, Chemistry, and Natural Sciences. My trajectory was in a serious risk when I was about to start the second part of my High School studies, because the Spanish Administration changed the rules and I was deprived of my scholarship, because the High School was in my city of residence, and the new rules give scholarships to good students that had to travel to a different town to attend the School. My brother told me to register at the School, but warned me of the serious difficulties to maintain me in a situation in which I could not contribute to the family’s economy. However, another miracle occurred in my life. One day a Franciscan come to my house and told my sister-in-law Modesta, that I had to go to the Franciscan monastery (located at the center of the town). Modesta was extremely worried by this cryptic message and asked me whether I have done something wrong to somebody. When I arrived to the Monastery, the conciergemonk, gave me an envelope with my name written on it. When I opened the envelope I found inside 3000 pesetas, the equivalent to 1/3 of a normal scholarship. When I asked him about who was giving me such an amount of money, he told me that he had no idea. At my insistence, he finally told me that the only information he had was that someone, probably one of my teachers at the high school, who cared about my future, asked them to handle that money to me, in a totally anonymous way. Even if I insisted more and more, I could not get more information. This story repeated again three and six months later, so I received from one of my teachers, whose identity I never discovered, the equivalent of a whole scholarship. To put this help in context, my estimation is that the total amount of money I received was more that 10% of the salary of a full professor at my High School. So, 55 years later I still have to say Thanks!! to one of my teachers whose identity I never managed to find out. My performance that year was optimal. I practically received the maximum mark in all disciplines of that academic year. Very fortunately, the aforementioned administrative rules were not applied any longer and during the next two academic years I recovered the state’s scholarships, and I could complete my High School studies to pass the examination to go to the University, again with the maximum mark, that guaranteed having a scholarship for my university studies. My big doubt was what to study. Fortunately, I had a year to make the decision because, at that time, the first year at the University was common for all science careers. I discarded Mathematics, because one of my best friends at the High School was also very good at this discipline (actually he was better than me) and I thought that it would be very hard to compete with him the next five years. My second option was Biology, but during the first year at the University I changed my mind. On the one hand, I had to study a totally rote learning Biology, which greatly discouraged me, and on the other hand our professor of Chemistry, Prof. Herráez, discovered to me a new and wonderful chemistry based on orbitals, that constituted a new and beautiful rationalization of the properties of the molecules. I no longer harbored any doubt. I would study Chemistry. Blessed decision, because it led me to meet Otilia, the person who marked all my future since she crossed my way. 5674
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AUTOBIOGRAPHY OF MANUEL AND OTILIA. THE JOINT ADVENTURE At the University of Santiago begun our joint journey, which as such we will relate in what follows as a common part of the autobiography of the two of us. We won both the Extraordinary Awards of our class, which is an award given to the best two students of each intake. During our Bachelor studies our interest in quantum chemistry increased day after day, and in fact we did our Final Degree Project, under the supervision of ́ in the programming of the Pariser− Prof. Miguel Angel Rios, Parr−Pople method (not commercially available in those days). To the success of this work contributed the fact that, both of us had shared a unique scholarship granted by IBM, to do a full course on Fortran, which allowed us to be rather efficient in the development of our first programs, and that will be also decisive in our Ph.D. work. After completing our Bachelor in Chemistry and finishing this Final Degree Project (Tesina), our goal was to do a Ph.D. At that time, Ma Carmen Meijón, who had been our teacher of numerical Problems in General Chemistry, had left the University of Santiago and was the Director the Department of Physics and Chemistry in a kind of very wellendowed Public High School, which received the name Labor University. She encouraged us to join her Department, as physics and chemistry teachers for 14 year old students. The Labor University was in Cheste (Valencia) 1000 km from Santiago, but the advantage of accepting this job was not only to have our first salary but also to have the opportunity to start our Ph.D. Theses. Our work time at the Labor University finished at 2 pm, leaving the whole afternoon free to work in our Ph.D. Theses. On top of that, the Director of the Department of Physical Chemistry at the University of Valencia, Prof. Fernández-Alonso, was a pioneer of the Spanish quantum chemistry community. After having an interview with him, he welcomed us into his Department to initiate our Doctoral Theses. Our baptism as professionals was hard. We got up at 6:30 am to go to the High School (30 km from Valencia). There, we began our work at 8:00 am until 2:00 pm. We returned to Valencia by bus and began to work on our Thesis at the University of Valencia from 3 pm until 10 pm (some days until 11 pm), but we were full of enthusiasm teaching physics and chemistry to 14 year old boys and taking our first steps in scientific research. While in Valencia, Manuel received the National End of Career Award, as the best graduate in Chemistry in Spain. After this first academic year as professional chemists, 1970− 1971, our Supervisor was named Full Professor of a new public University in Madrid, the Autonomous University (UAM). He invited us to continue being members of his group at this new University. We accepted, and that summer we decided to get married. The beginnings at the UAM were not easy, because the salary was very low and Madrid was (still is) a very expensive city, but we got an extra job as teachers in courses for people over 25 years, paid by the Labor Ministry. This job forced us to teach Physics and Chemistry from 7 to 10.30 pm, but the extra salary allowed us to survive without excessive stress. In 1973 (Manuel) and 1974 (Otilia) we presented our Theses receiving the highest mark awarded in Spain (cum Laude and Especial Prize). The Thesis of Otilia was defended later, because of another important event in this period: the birth of our first daughter, Mariá in 1973. Once our Ph.D. Theses were presented, the next critical question was what to do as postdocs. We were conscious that
our knowledge in quantum chemistry was still rather limited, and we thought it convenient to be accepted in a leading group in the field. We made the right decision when we decided to contact John A. Pople! He accepted us in his group, provided that we could get postdoctoral scholarships (Manuel a Fulbright and Otilia one of the Spanish Ministry of Education). In our first interview with John, we made clear to him that what we really wanted, besides working hard in research under his guidance, was to learn quantum chemistry. He smiled and suggested us to start reading the Boys’ book on Gaussian functions and studying the Gaussian-70 program, especially the part of the code dealing with the calculation of integrals. Our stay in Pittsburgh, at Carnegie Mellon University, turned out to be decisive in our lives. Sharing the moments when the first code for MP2 calculations was being tested, or participating in the development of new functions to obtain reliable electronic populations, was a fascinating experience. Discussing science with John Pople was like being in heaven. In his talks everything was so clear and apparently so simple that we felt compelled to go deeper and deeper. That period at Carnegie Mellon University would be decisive in our future as researchers. It is difficult to imagine a more enriching environment, sharing daily discussions with Steve Binkley or Rolf Seeger, who worked intensively on the Møller−Plesset method, or with Saru Visveshwara, introducing ab initio calculations in the field of biochemistry, and a little later with Bob Whiteside, who would work in Ben clusters and on the calculation of vibrational frequencies, and during the last months of our staying with Krishnan Raghavachari, who was called to be one of the most important figures of the last two decades of the twentieth century, in the development of new methodologies in the field of computational chemistry. We returned to Spain two years later (1976). The dictator Franco had died the previous year and our country started a new journey toward democracy. The UAM was a young university, which needed trained people, and we had no difficulty in getting contracts as assistant professors. This allowed us to have a reasonable standard of living, which propitiated to having another child. Ana was born in 1977. We started to work on our own research project, on the accurate calculation of electronic populations, practically basisset independent and including also atoms of the second period, which was the work of our first Ph.D. student Felix Escudero (1982), at present working as an expert programmer in the private sector. We explored also reactivity, internal rotation, and inversion phenomena. Three years later, 10 Associate Professor positions were offered for the whole country. We both competed with other 90 candidates and together we got two of the 10 positions offered. This was Paradise, both of us had a tenure. The threat of unemployment had disappeared from our horizon and this allowed us to focus our energy even more enthusiastically on our research work. ́ and A. Riera, Two highly qualified researchers, A. Macias who were interested in applying the methods of quantum chemistry to unravel many of the questions related to very simple reactive collisions that take place in fusion plasmas or in interstellar space, had been hired from Canada to the Department of the UAM. At that time most of the theoretical calculations for such atom−atom collisions, as H+ + H− or H+ + He, were based on the use of a formalism that reduced these reactions to effective pseudo-one-electron processes. After a first contact, we commit ourselves to develop a code able to do full configuration interaction calculations for two-electron 5675
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The Journal of Physical Chemistry A ́ was able to implement the systems, and on that code, Macias necessary routines to calculate the couplings between the different states of the system. Our work had a large impact in the field, because ours were among the first studies in which the two electrons were taken into account explicitly in the analysis of the collisions. In that period, late seventies−early eighties, two other important events occur. Marta, our third daughter, was born in 1982, and one year later Manuel was promoted to Full Professor at the UAM. We continued our work on atomic collisions by exploring the processes associated with twoelectron excitations, which led to states lying in the continuum. This work was developed with one of our Ph.D. students, Fernando Martiń (1986), called to be a leading international researcher, who received just a year ago, October 2017, the Rey Jaime I Prize on Basic Science. His work with us was focused in the calculation of lifetimes of autoionizing states of a He-like system, by developing a simple discretization method to describe autoionizing states. This approach had a high impact in the scientific community and we were invited to publish two Atomic Data and Nuclear Data Tables in 1990 and 1991 on resonance parameters and properties of helium- and berylliumlike doubly excited states, respectively. The latter compilation was possible through the use of the model potentials that Otilia had developed in parallel. This research activity in the eighties was recognized with the award of the UAM Foundation Research Prize to Manuel in 1993. The activity of our group in the next decade was also significant in spite of being perturbed in the period from 1994 to 1997 because Manuel was designated Head of the Department of Chemistry, and because of the involvement of Otilia in the Institute of Women’s Studies (1991−1995). Otilia was always very much concerned by the role of women in our society and some of her colleagues at that Institute of Women’s Studies invited her for a discussion meeting, in which Otilia suggested changes to be made to enhance the Institute’s impact. A few months later she was elected as the new Director. Convinced of the need of integrating in the normal functioning of the Institute the work and publication schemes commonly used in the experimental sciences, she carried out a big change in the way of working that resulted in an important increase of the impact and visibility of the Institute, which after two years was recognized as a Research Institute of the Ministry of Science and Education. Free from the aforementioned administrative duties, we continued with renew enthusiasm our research work, and in 1998 and 1999, we were involved in the organization of two scientific events that would have in the years to come an important impact in our scientific community. The first one was a Workshop on Computational Chemistry, in coincidence with the stay in our group of Leo Radom as visiting Professor. The Workshop brought together all the groups of Theoretical Chemistry of Spain and was also joined by Russell Boyd (Canada) and Jeanine Tortajada (France). The result was so positive that this conference was the beginning of a biennial series of meetings under the name ESPA (Electronic Structure. Principles and Applications). The tenth edition (ESPA-2018) will take place this year in Toledo. The second fruitful initiative during the meeting was launching a Joint Doctorate on Theoretical and Computational Chemistry involving different Spanish Universities all along the country. This would guarantee having the necessary critical mass and the selection of the best teachers in all disciplines. The second event in 1999 was the International Symposium on Physical Organic
Chemistry (ISPOC) in honor of José Elguero, in our opinion the most prominent Spanish chemist of the last decades of the 20th century. In collaboration with him, and also with one of his bright disciples, Prof. Ibon Alkorta, we have investigated many problems, some of them related with weak and noncovalent interactions, which will be commented along this autobiography. In the early eighties we had also initiated a parallel research line on the reactivity of stable chemical compounds. This line was developed initially in close collaboration with Javier Catalán, a colleague of our Department with a lot of interesting ideas about problems related with the intrinsic reactivity of molecules. Our first efforts were focused on the calculation of proton affinities, on the influence of tautomeric equilibria on this property, and on subtle conformational problems, especially for ring compounds. To this work contributed our Ph.D. student J. L. Garciá de Paz (1985). These first steps in the domain of the gas-phase ion chemistry were undertaken in close collaboration with an experimentalist of the Spanish National Research Council (CSIC), Prof. José Luis Abboud, a well-recognized expert on Ion Cyclotron Resonance techniques. With Prof. Abboud, and with the collaboration of a Postdoc from the University of Marrakech, Mohamed Esseffar, at present Full Professor at that University, we decided to explore not only proton affinities but also the interactions with cations other than protons, in particular with metal monocations. The synergy between theory and experiment allowed us to prove, for instance, that certain F and Cl derivatives undergo what we named dissociative proton attachments, because the protonation of these systems leads to the spontaneous loss of HF or HCl neutral fragments, or to detect the formation of planetary systems, like the P4Li+ complex, in which the Li+ ion orbits around the P4 moiety, or the formation of stable structures with pentacoordinated carbons. It is important to mention that, as part of the work of our Ph.D. student Manuel Alcami ́ (1990), at present Full professor of our Department and a prominent scientist, with a leading role in the development of our European Master on Theoretical Chemistry and Computational Modeling (TCCM), on which we will talk about later, we showed the potentiality of the analysis of the electron densities to rationalize and understand the changes associated with protonation and deprotonation processes and, in general, with the interactions between molecules and cations. In this way we could establish the Bond Activation Reinforcement (BAR) rule, which allows predicting the weakening or reinforcement undergone by the bonds of a molecule when it interacts with cations. In the same period, and with the collaboration of the same Ph.D. student, we decided to explore the interactions with Al+ exclusively from a theoretical viewpoint. Our theoretical results attract the attention of a group of experts in mass spectrometry at the Université Pierre et Marie Curie, Jean-Pierre Morizur and Jeanine Tortajada, who almost simultaneously were investigating gas-phase reactions of different neutral molecules with Al+, using collision-induced dissociation tandem mass spectrometry techniques. Our first combined theoretical−experimental paper was published in 1992, precisely in The Journal of Physical Chemistry. In the early nineties we also extended our work to the analysis of the interactions with open-shell cations, a subject that was specifically addressed by another of our Ph.D. students, Alberto Luna (1994), at present Director of the Supercomputing Center of the UAM. Our close collaboration with Jean-Pierre and Jeanine favored the contact with other 5676
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contributed masterfully to this work. We would continue this collaboration for many years after. In the particular topic of intramolecular hydrogen bonds, and later also in the chemistry of doubly charged ions, our collaboration with the group of Professor Alejandro Toro Labbé, of the Pontificia Universidad Católica de Chile was also very important. This collaboration extended also to our Master in which Alejandro participated as Invited Scholar. It was at the beginning of the 21st century when we thought that it was the moment to investigate two topics further, the socalled resonance-assisted noncovalent interactions and the peculiarities of the ion−molecule interactions when the cations involved were transition metals. The first one was the main topic of the Ph.D. Thesis of Pablo Sanz (2003), at present a member of the staff of the Supercomputing Center of the UAM and part-time researcher in our group. The second one was the main topic of the Ph.D. Thesis of another of our brilliant Ph.D. students, Inés Corral (2005), at present Ramón y Cajal Researcher in our University, and a prestigious expert in photoprocesses. Dr. Corral also initiated our scientific adventure in the domain of doubly charged species, which would be continued by another Ph.D. student, Cristina Trujillo (2008), at present at the University of Dublin (Ireland). Around that period, in 2005, Manuel was invited by Jean-Louis Rivail to be Associate Editor of the Journal of Molecular Structure (Theochem). When Professor Rivail retired, Manuel was promoted to Editor. The Journal changed name a few years ago to Computational and Theoretical Chemistry. This was and still is an enjoyable activity shared, over many years with Ajit Thakkar, a great professional of our field and a marvelous person, and more recently also with Angela Wilson. In the period (2002−2008) Otilia was elected President of the Madrid’s section of the Spanish Royal Society of Chemistry and in 2004 Head of the Department of Chemistry, but in spite of her new responsibilities she continued being deeply involved in the research activity of our group. In 2008 she was invited by the Secretary of State for Science and Innovation to be part of his team as Director General of Research and Knowledge Transfer of the second government of President Zapatero. She left the University during that period and concentrated all her efforts in improving the Spanish research system, through a series of pioneering actions, such as the Campus of Excellence program, to promote and privilege those Universities leading specific research lines at the International level, or the Consolider program devoted to consolidate research groups of excellence, which would guarantee the financial support by the central administration, provided they maintained their level of excellence. Otilia’s political adventure did not last too long, because the administration, due to the starting economic crisis, began to cut down, in a significant way, the financial support to many of these programs of excellence, and Otilia resigned. Back to the UAM, both of us decided not only to continue with our research but to try to open our groups to Europe. This was an idea we had in mind since the beginning of the new century that led us to organize, in 2003, a meeting in El Escorial (Madrid) with representatives of 42 European Universities of eight different countries with the idea of launching a European Master on Theoretical Chemistry and Computational Modeling (TCCM), profiting from the potential of the groups of the Institutions that were present. We worked on the idea in Madrid during the following two years and in 2005 we launched the 2 years TCCM master, in which first a Intensive Course was organized at the University of Perugia in 2006
experimental groups working in gas-phase ion chemistry, in particular the one in Nice (France) formed by Pierre-Charles Maria and Jean-Francois Gal and the ones at the Ecole Polytechnique, specifically Guy Bouchoux and Henrie Audier. With the first two and with the invaluable participation of the experimental expert in species of astrochemical interest of the Ecole Superieur de Chimie de Rennes, Jean-Claude Guillemin, we started an interesting journey in the field of the intrinsic acidity of groups of elements, such as, silanes, germanes and stannanes, or phosphines and arsines, about which the information was scarce or nonexistent. The theoretical treatment of these processes was part of the Ph.D. research work of Ana I. González (1999), working at present in the private sector. In parallel, as part of the Ph.D. work of Mercedes Manuel (1998), at present professor of Chemistry and Physics at a High School, we continued exploring the reactions of different molecules with halogen cations. In 2000, Otilia was promoted to Full Professor of the UAM and in 2001 Manuel received the Research Prize on Physical Chemistry of the Spanish Royal Society of Chemistry. In 2003, the incorporation of Dr. Jean-Yves Salpin to the group of Prof. Tortajada, at that time at the Université d’Evry vall d’Essonne (Paris), meant a new impetus in our collaborative research. From our part, the incorporation to our group of a postdoc from Marrakech, Dr. Al Mokhtar Lamsabhi, currently Assistant Professor at our Department, also contributed positively to this new impetus. At that moment we started to focus our attention on collisions involving dications, and therefore on the possibility of observing and characterizing Coulomb explosions in competition with the formation of new dications by losing neutral fragments. Aware that one of the best experts in unraveling reaction mechanics from a theoretical viewpoint was Leo Radom, at that time at the University of Sydney (Australia), we decided, with his acquiescence, to join his group as visiting professors in 2003. From that fruitful visit, several papers result of the collaboration Sydney−Madrid−Evry were published. We will never forget our return from Sydney because, 2 days later, our first grandson, Andrés, was born. It is important to remark that our collaboration with Evry continues to be fully operational and our latest common publication, on the very peculiar behavior of 3-methyluracyl in protonation processes, has recently been accepted in Int. J. Mass. Spectrom. The same can be said of our collaboration with the group of J. C. Guillemin. The important events of 2003 included also the award of the French Research Prize Bettancourt-Perronet to Manuel. As mentioned above, in parallel with our work in the domain of ion chemistry, we started, in close collaboration with Prof. Elguero, a rather systematic analysis of noncovalent interactions. As a matter of fact we were the first at analyzing the crucial role of the electron correlation effects on the characteristics of typical hydrogen bonds in water trimers. This was in 1992. Shortly after (middle nineties) we decided to explore two important topics in this field, intramolecular hydrogen bonds and cooperativity in noncovalent interactions. This was the main responsibility of another of our brilliant PhD students, Leticia González (1999), who would continue an outstanding research career, getting her habilitation as professor in Germany, the Dirac Medal in 2011 and being at present Full Professor at the University of Vienna. It should be mentioned that significant parts of this work were carried out in close collaboration with Profs. Elguero and Alkorta. Prof. Janet E. Del Bene, who was Visiting Professor in our group in 2002, also 5677
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might lead to the spontaneous formation of ion pairs, to dramatic enhancements of gas-phase acidities, to the appearance of σ-holes, and to the exergonic and spontaneous formation of radicals. We also showed that Be derivatives may exhibit significantly large electron affinities through the formation of two- or three-center one-electron bonds or may behave as anion sponges. One of the most significant events, in which we were involved in this past decade, was the organization of WATOC2011 in Santiago de Compostela. For the first time in the history of these conferences the number of participants was greater than 1000 (actually 1352). In 2014 Otilia was appointed, for a second time, as Head of the Department of Chemistry. In 2015 Manuel was appointed Academic of the Spanish Royal Academy of Sciences, and in 2017 he was invested Doctor Honoris Causa by the University of the Basque Country. We are still looking passionately to the future, aware of how much remains to be revealed in all fields of science with the contribution of theoretical and computational chemistry, but certainly we cannot forget the many who have helped us along the way, our teachers, our students, our collaborators and many colleagues. Without them nothing would have been possible. Very special thanks to our daughters and to our family in general. They have been our permanent support in our wandering through the paths of science.
under the leadership of Antonio Laganà. The next TCCM Intensive Course was organized by us in Madrid in 2007, and to these followed the successive ones organized in Groningen, Leuven, Toulouse, Porto, and Valencia by Ria Broer, Arnout Ceulemans, Stefano Evangelisti, Maria-Joao Ramos, and Ignacio Nebot and José Sánchez. Convinced of the quality of our product we applied for it to be recognized by the Education, Audiovisual and Culture Executive Agency (EACEA) as an Erasmus Mundus Master, recognition that we got in 2009. Today our TCCM master continues to be a reference in the field not only within Europe but also in other continents. Encouraged by the success of our Master we thought about extending this initiative to the Ph.D. level, and we applied for a European Joint Doctorate launched this time by a Consortium of 12 European Universities, and we got it in 2014. From the research viewpoint, in the first years of the new century we continued our exploration of the gas-phase reactivity of dications and extended our previous studies to third-row metals as part of the Ph.D. Thesis of Ane Eizaguirre (2012), at present working in the private sector in Denmark. At that moment (2002) we also received Zvonko Maksic and Mirjana Eckert-Maksic as Visiting Professors in our group, with whom we carried out interesting studies in the field of ionic chemistry in the gas phase. Continuing our collaboration with J. C. Guillemin in Rennes, we started exploring, during a stay in Rennes in 2010 as Visiting Professors, the chemistry of Se- and Te-containing systems. Part of this work was carried out by Dr. Marcela Hurtado, a Postdoc from Chile that remained for several years linked to our group and that at present is in the U.K. We also paid particular attention to the peculiarities of chalcogen−chalcogen bridges, which was the content of the Ph.D. Thesis of José Gámez (2010), at present working in the private sector in Germany. In the field of the interactions of neutrals with dications, we went in this period a step further, incorporating in our theoretical analysis the kinetic aspects, with the invaluable help of two true experts in this field, MariePierre Gaigeot and Riccardo Spezia, from the University of Evry, profiting our stay as Visiting Professors in that University in 2012. Actually, a good deal of this research was the subject of the Ph.D. Thesis of Ana Martiń Sómer (2014), which was carried in cotutelle in the UAM and the Université d’Evry. After beinga postdoc for several years in France and the USA, Ana reincorporated into our Department last year with a research contract. In this past decade, we had also initiated a collaboration with two Spanish experimental groups, those of Profs. Nazario Martiń and Tomás Torres, working in photovoltaic devices. In this particular subject we had the help of a postdoc, M. Merced Montero-Campillo, who was responsible for all our work in this domain. She also was responsible for the research on ferrocene derivatives, done in collaboration with the experimental group of Prof. Isabel Cuadrado, from the Department of Inorganic Chemistry at UAM. In this past decade we also paid particular attention to the effects produced by beryllium bonds, characterized in our paper of 2009. The cooperativity of these dative interactions with other secondary interactions, such as hydrogen bonds, turn out to be very significant. Some of this work was carried out in close collaboration with the group of Prof. Russell Boyd at Dalhousie University, profiting our stay at that University, as Visiting Professors, in 2012. As a part of the doctoral Thesis, done in cotutelle with the University of Toulouse, of our last Ph.D. student, Oriana Brea (2017), at present postdoc at the University of Stockholm, we showed that beryllium bonds
Otilia Mó Manuel Yáñez
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DOI: 10.1021/acs.jpca.8b01395 J. Phys. Chem. A 2018, 122, 5673−5678
