Autobiography of Antonio Laganà: Toward the Design of a European

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Special Issue Preface pubs.acs.org/JPCA

Autobiography of Antonio Laganà: Toward the Design of a European Integrated Collaborative Distributed Research Infrastructure for the Study of Molecular Processes

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STUDY (MY FIRST 25 YEARS) Born in Como (1944), the first son of a family of young emigrants from Southern Italy, one year later I found myself in central Italy rescued with my mother from a bombed train (she was returning back to Southern Italy with me while my father was still with the disbanded Italian army somewhere on the eastern cost of the Adriatic sea). In this way, the random spinning of a cosmic roulette brought me back from a potentially endless travel. As I learned later, during the same year the spinning of other rotors (those of the Turing machine in United Kingdom named to be the intelligence equivalent of a bomb) was sending to (or calling back from) a similar journey other thousands of individuals. As we shall see later, this coincidence (unknown to me until my postdoc time in Manchester) routed my chemistry studies into a track characterized by intense computing. As a first step, a few years later, I was back to central Italy, where my father, survived in similar circumstances, after regaining his way to home was hired by a company working for the railways and settled his family. There I grew up like many school children of small provincial towns in pre-social-network times by attending classes in the morning, rushing in the afternoon to do the home work, and socializing in the evening in the streets (actually the town main street named “corso”). Of those days I still remember my elementary school teacher who was able to channel my disorganized wish to know into a constructive ability to learn. Day after day and year after year, interposed sometimes by summer vacations spent with my relatives in Southern Italy, I grew up to the age of matriculating in chemistry at the University of Perugia (the capital of the Umbria region, the green heart of Italy). For the preuniversity studies I am also indebted to both the mathematics teacher of my junior school (who showed me the logic of both mathematical relationships and geometrical demonstrations) and the humanity teacher of my secondary school (who showed me the beauty of the Greek logic and of the fantasy of the Italian art, both essential for modeling reality). As a consequence, when starting my chemistry studies at the University my interests almost immediately focused onto computer modeling by programming the OLIVETTI 101, the first Italian desk computer (of the theoretical chemistry group of the chemistry department), the rudimentary 1620 IBM machine (of the Crystallography Institute of the Natural Sciences Faculty), and the more advanced computers of the Centre for National University Electronic Computing (CNUCE) at Pisa, in which the Calcolatrice Pisana inspired by the Fermi studies had already been developed. When entering the Master’s studies my computational chemistry competencies had already advanced to the point of allowing me to perform systematic remote calculations of the electronic structure of simple molecules both on the IBM machines of CNUCE and on the Univac machines of the Computer Centre © 2016 Antonio Laganà

of the Rome University. My thesis work was, in fact, performed on those machines under the guidance of A. Sgamellotti and G. Ciullo, two young research assistants of the Theoretical Chemistry chair of the University of Perugia, and led to the computation of the electronic structure of a Ni coordination complex. In the final part of my Thesis work, the student protest rose by leveraging on the ideas championed by some mythical personages (like John F. Kennedy, Martin Luther King, Herbert Marcuse, John Lennon, Paul McCartney, Joan Baez, Daniel Cohn-Bendit, etc.) for universal peace, democracy, and development. This was an ambitious project (for sure too ambitious for a single generation, if ever was meant to be a project) that deeply involved the students of my generation. I actively participated in the protest, although in 1969 I was able to complete both the work and the writing of my Master (“Laurea”) thesis and discuss it well before leaving for the, at that time compulsory, military service near Venice.

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RESEARCH (MY SECOND 25 YEARS)

Married in 1970, at the end of my military service (December 1971), I started my working activities both as teacher of mathematics and physics at a secondary school and as a laboratory demonstrator at the University of Perugia. This offered me the chance of joining part time the group formed a few years earlier by Prof. G. G. Volpi when he was called to the General Chemistry chair of the University of Perugia. At that time I was completing my Thesis work, and V. Aquilanti, G. Liuti, and F. Vecchiocattivi (a group of young assistants having research experience in the States) joined him in setting an experimental and theoretical research line on dynamics and kinetics of elementary chemical processes. In this they brought a nonstereotyped and modern view of both science and various other aspects of life. For this reason, when at the beginning of the year 1975 I was offered a temporary full time research contract with the University, I resigned from the school and enthusiastically joined their research activity. This allowed me to establish links with research groups operating within and outside Europe by leveraging on my theoretical and computational background on developing codes for the accurate dynamical treatment of gas-phase elementary (mainly of the semiclassical type at that time) processes. My Personal Track in Computational Chemistry. A first and important opportunity offered to me by the Volpi’s group was the possibility of attending the workshop “Collisions on Potential Energy Surfaces of Excited States” organized by C. Moser in Orsay during the summer of the year 1975 just immediately after I had officially joined the group. That Special Issue: Piergiorgio Casavecchia and Antonio Lagana Festschrift Published: July 14, 2016 4589

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The Journal of Physical Chemistry A

diatom chemical reactions. This was the first move in the direction of designing an integrated (theory and experiment) collaborative distributed research infrastructure, as stated in the subtitle of this Autobiography, for the study of molecular processes. At that time it mainly consisted of the construction of the so-called Grid Empowered Molecular Simulator (GEMS) combining in a single flowchart (see the scheme given on the cover of this issue) the ab initio calculation of the interaction, its fitting using appropriate functional forms, the dynamics calculations on the fitted PES, and, finally, the statistical averaging to estimate measurable properties of the investigated system. With the evolution of distributed computing technologies GEMS became a workflow integrating the handling of experimental data with the production of theoretical information. Its most recent evolution has been used to rationalize the results of the OH + CO reaction, as discussed in the “last mile” paper matching the outcome of ab initio simulation to the measured intensity of the related crossed beam experiment (see Faraday Discuss. Chem. Soc. 157, 415−436 (2012)). The next step of such evolution will consist, as will be discussed in more detail later, of the articulation of the computational procedure in atomic workflows orchestrated by a comprehensive Metaworkflow. The Metaworkflow will integrate experimental and computational facilities in a single European infrastructure, as detailed in the proposal “Supporting Research in Computational and Experimental Chemistry via Research Infrastructure” (SUMO−CHEM) submitted last March 30 to the call H2020-INFRAIA-2016−2017 “Integrating and opening research infrastructures of European interest”, Topic: INFRAIA-02-2017, Proposal 731010-1 under the coordination of Gabor Terstyanszky. The idea of integrating and networking HTC and HPC with experimental advanced facilities of the light−matter and matter−matter type into an Open Science platform for a shared use was prompted by the need to travel frequently to keep up with the development of international collaborations and the tremendous knowledge benefit I was receiving from them. Intense traveling, however, implies some heavy costs to pay. The highest cost for me to pay was to stay away for long times from my wife, Giovanna, and my son, Leonardo. In this way I believe I missed some important steps of our lives, even if this has significantly fueled the wish to stay together (we still share a semidetached house). As a young scientist I felt I was paying also other costs in both personal and financial terms (after all, low-cost flights were still in their infancy). As a matter of fact, in order to travel to Orsay for the Carl Moser workshop I took a train from Perugia to Florence plus an overnight train Florence−Paris (Gare de Lyon). The overall journey lasted two full days (considering also that once arrived in Orsay I found that I had to go back to Paris to look for an accommodation that luckily I found at La Maison d’Italie in La Cité Universitaire). To travel to Manchester the first time I took a charter flight from Ciampino (at that time mainly a military airport) with impractical public connections to Perugia (fortunately Enzo Aquilanti gave me a ride by car, during which I learnt from him that the pound had recently gone decimal) to Gatwick. Once in London, the next day I took a train (faster and comfortable but more expensive than buses) to the Manchester Piccadilly station. To travel TWA to Los Alamos the first time I had to take a train at 4 am in Perugia, get a flight around mid-morning in the Fiumicino airport of Rome, land in JFK New York in the afternoon, connect to Saint Louis first, and then to Albuquerque. After sleeping there and taking a

workshop represented a unique scientific opportunity for combining high-performance computing, HPC, of that time, and advanced molecular science problems as well as for putting me in contact with the most prominent scientists of the field. This also allowed me, about one year later, to get a research associate contract with the Chemistry and Biochemistry Department of the University of Manchester (just across the road from where Turing, who in his life cultivated also chemistry and biochemistry modeling interests, had worked on computers until about 20 years before). This second coincidence and the supervision of J. N. L. Connor (in the group of Prof. Byers Brown, who as a young chemist had joint interests with Alan on irreversible thermodynamics) permitted me in the years 1977 and 1978 to fully exploit the HPC power of the CDC compute facilities available at the computer center of the Manchester University. On this ground I developed classical trajectory and semiclassical codes to perform massive calculations of transition probabilities for atom diatom reactive and nonreactive processes. For the same systems I also developed programs for the functional representations, the fitting, and the analysis of the potential energy surface (PES) of the investigated system as well as for their use in quantum dynamics studies. A few years later, when paying a summer long CNR funded research visit to A. Kuppermann in Caltech to work on hyperspherical coordinates approaches to reactive scattering, I also had the chance (a third coincidence) of interacting with people of the Physics Department. My attention was attracted by the assemblage of a still rudimentary distributed High-Throughput Computing (HTC) architecture of those times, based on the interconnection of several PC-like computer boards. Since then the combination of HPC and HTC technologies has increasingly become the reference architecture of my computational chemistry studies. To continue with my involvement in the developing computational procedures on advanced computers, after the postdoctoral biennium, I paid in Manchester two other long visits (J. N. L. Connor, 1981 and 1982) and further visits to TRIUMF of Vancouver (D. Fleming, 1980), CALTECH of Pasadena (A. Kuppermann, 1982), Department of Chemistry of Cambridge (D. C. Clary, 1984), Department of Chemistry of Salamanca (J. M. Alvarino, 1986), ECSEC of Rome (P. Sguazzero, 1987), T12 of Los Alamos National Laboratory (R. T. Pack, 1987, 1989, 1990), Fritz Haber Institute of Jerusalem (R. D. Levine, 1988), School of Chemistry of Bristol (G. G. Balint-Kurti, 1991, 1992), University of Oklahoma (G. A. Parker, 1991, 1993), and ZIF of Kaiserslauten (H. J. Hinze, 1997). Of particular importance were the various summers spent in Los Alamos (immediately after getting my first permanent position as Researcher of the University of Perugia) and Norman working with R. T. Pack and G. A. Parker to run full three-dimensional hyperspherical reactive scattering calculations of atom diatom systems on a network of Crays accessed from a SUN workstation. These calculations were useful to parallel the crossed beam experiments of Piero (with whom I share this Festschrift issue of The Journal of Physical Chemistry A) and for rationalizing his findings on the Li + HF and Li + HCl reactions. Visiting Other Laboratories and Establishing Collaborative Work. As already mentioned, once back in Perugia after my first stay in Manchester one of my main commitments was the implementation of some software components of Piero’s experimental apparatus and the running of reactive scattering calculations to prototype the behavior of atom 4590

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processes. The first one is the family of metal (atom) hydrogen halide (diatom) reactions, leading to metal halide products. The second one is the family of atom−diatom and diatom−diatom homonuclear collisions with particular emphasis on the nonreactive vibrational energy-exchange processes. The activities spent on PES generation have contributed, together with those spent in performing dynamical and statistical treatments, to a finer articulation of GEMS. Quantum Reactive Dynamics [Refs 34−51 from the Publications List]. Designing, implementing, and running quantum dynamics codes has been the major research effort in assembling GEMS. This started with the use of orthogonal Jacobi coordinates mainly for collinear dominant collisions and time-dependent techniques and continued with the use of the hyperspherical coordinates for noncollinear systems and timeindependent techniques in collaboration with J. Manz (Munich), J. N. L. Connor (Manchester), D. C. Clary (Cambridge), A. Kuppermann (Pasadena), R. T. Pack (Los Alamos), G. A. Parker (Norman), M. Baer (Rehovot), R. Levine (Jerusalem), and G. G. Balint Kurti (Bristol)). The investigations targeted a large variety of objectives like the study of vector and scalar properties of atom diatom systems (stereodynamics, orientation, and alignment, state-to-state, state-specific, cumulative reaction probabilities, microscopic branching mechanisms, cross sections, and rate coefficients). More recently, the research has been extended to more degrees of freedom, confined systems, and non-Born−Oppenheimer treatments. Increasingly, multiconfiguration time-dependent methods have been used with the purpose of extending quantum studies to larger systems and thermally averaged properties. Systems containing H (D, T, Mu), Li, Na, Be, K, Mg, O, C, N, F, Cl, Br, and I have been repeatedly considered, and specific features of related reactive and nonreactive elementary processes have been analyzed. Massive Classical Dynamics Calculations for Elementary and Complex Processes [Refs 52−72 from the Publications List]. The outcomes of trajectory programs (inhouse developed codes and/or packages available for distribution) have been checked against quantum ones and then used for extending the range of applicability of computational studies to larger (more atoms and more molecules) systems, more complex interactions, multiple PESs, and heavier collision partners. This work started with J. N. L. Connor receiving a significant impulse thanks to the collaboration with J. M. Alvarino, first, and then with E. Garcia Para, a member of the COMPCHEM VO who was in recent years reported to break all records for the massive use of the European Grid (see later for more details of the Grid) in running trajectory calculations. In this way it has been possible to single out new dynamical effects, compose richer statistics, and find classical analogues for some quantum reactive properties. To this end, Molecular Dynamics packages were linked to graphic interfaces and statistical programs in order to facilitate the carrying out of extended computational campaigns aiming at investigating the properties of plasmas, of fairly large adducts and clusters, as well as of large ensembles of solutes and solvent molecules. The most extended computational investigations of this type have been carried out for atom− diatom and diatom−diatom homonuclear collisions thanks to the tight collaboration of the groups of Bari, Perugia, and Vitoria. The collaboration has also involved experimental measurements concerning partially detailed cross sections and rate coefficients relative to molecular beams, plasmas, and

shaky flight over several canyons on a small plane, I landed onto the Los Alamos airport the next day at about noon. Obviously, next time, thanks to the increased experience and a larger availability of funds, I was able to take better flights to Albuquerque (and drive from there to Los Alamos) and to take better flights to Manchester (either through Heathrow or direct). Other times I had different problems like being mugged in Times Square (New York) on a Sunday at noon or having a plane engine blow up immediately after taking off and arriving at night time in New York with a connection for Saint Louis early next morning. I do not mention here other smaller problems with transportation and hotels because they never prevented me from traveling for collaboration. Semiclassical Treatments [Refs 1−14 from the Publications List]. My first serious computational application to molecular processes was concerned with the running of semiclassical treatments for alkaline atom-ion collision processes. This was fuelled first by the Perugia group interests (of V. Aquilanti, in particular) in atom ion charge exchange and in intramultiplet and spin flip transitions in atom molecule collisions. Next, during my postdoc work in Manchester with J. N. L. Connor, I turned my attention under his guidance to semiclassical state-to-state transitions in atom diatom collisions (both reactive and nonreactive) using mainly various uniform approximations (Airy, Bessel, Forced Harmonic oscillator). This interest developed later into the use and the development of applications to parallel and distributed computing of the IVR (Initial Value Representation) method of W. H. Miller for massive computations of atom diatom reactive probabilities with no need for singling out root trajectories. In particular, we adopted the method for the direct calculation of thermal rate coefficients of sufficiently heavy systems for which quantum treatments are much more demanding. This activity has more recently developed in the application of the quantum-classical method of G. D. Billing to diatom−diatom systems. Electronic Structure Calculations and the Assemblage of Potential Energy Surfaces (PES) [Refs 15−33 from the Publications List]. Complementary to dynamical studies has been the calculation of the electronic structure of some atom diatom systems. Several aspects of the problem were addressed like the development of fast methods for generating suitable atomic eigenfunctions and eigenvalues and the adoption of multi configuration methods for reactive atom−diatom and diatom−diatom systems to take into account the significant changes occurring in the electronic structure of the system even for almost isoergic processes. Owing to the fact that this significantly impacts both the calculation and the analytical formulation of the interaction, significant effort was put in both adopting appropriate high-level ab initio packages and developing suitable functional forms for representing the potential energy of small molecular systems. Particular attention has also been put into using proper formulations of the long-range region of the interaction in which the value of the potential energy, although small, extends over a large interval of distances. Special efforts were devoted to the generalization of the two-body bond order analytical representation of the interaction into the three- and fourbody ones and to inspect the surface using graphic tools suited for spotting related features. Then, fitted PESs were used for massive calculations of dynamics properties. Most of this activity sprouted out of a long lasting collaboration with some research groups of Spain (in particular, Salamanca, Vitoria, and Barcelona). Particular attention has been paid to two classes of 4591

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Committee for e-learning at IRRSAE (1987−94) and of the local Socrates and Erasmus board. During these years I was involved in organizing various scientific events and in running the NATO workshop on Supercomputer Algorithms for Reactivity, Dynamics and Kinetics of Small Molecules, 1989 (Colombella, IT) with the help of D. C. Clary and D. G. Truhlar (that led 15 years later a second one on “Theory of Chemical Reaction Dynamics” jointly organized with G. Lendvay), the conference on Supercomputer tools for Science and Engineering 1989 (Pisa, IT), the schools for Parallel computing for chemical reactivity 1990 (Perugia, IT), Parallel computing 1990 (Vienna, AT), Computational Chemistry 1992 (Perugia, IT). These activities were good opportunities for establishing further collaborations and getting funded. These activities continued also, beyond this research period, into the management one and as such did involve me less as a researcher and more as an organizer.

aerothermodynamics processes with a particular focus on vibration/translation to vibration/translation data. The collaboration has led to PES generation (in particular with F. Pirani for the long-range tails of nonreactive systems) and dynamics plus statistical treatments in the already mentioned assemblage of the GEMS workflow that was specifically tailored for synergistic distributed computations. Several trajectory studies were also performed for investigating the behavior of larger molecular systems (like the benzene, carbon nanotubes, graphene, etc.) and larger ensembles of atoms and molecules. Of particular interest for its application to the so-called PROGEO apparatus (a device producing methane out of carbon dioxide and storing it as clathrate hydrate) has been in recent years the modeling of the Ni-catalyzed H2 + CO2 process for which trajectory calculations included the interaction of gas phase with the catalyzer surface. Concurrent Computing [Refs 73−89 from the Publications List]. Fundamental support for my molecular science computational investigations has been given by the technological evolution of compute platforms toward concurrent computing, on which I strongly interacted with the group of Pisa (mostly the members of the former CNUCE computer Centre). With them (in particular, with D. Laforenza, R. Baraglia, R. Ferrini, and R. Perego), starting from my student’s excursions to Pisa, I shared research on the design of massively parallel algorithms, the organization of schools and conferences, and the already mentioned parallel implementation of molecular science high-performance applications on the NCUBE as well. By exploiting in subsequent times the innovative concurrent computing features of the relative hardware and software in collaboration also with people of CINECA (E. Rossi and G. Erbacci), CNAF (A. Costantini, D. Cesini, and A. Ghiselli), and EGI (G. Sipos), the activities focused on structuring the Molecular Science applications for the being designed distributed European grid platform (see a sketch of its nodes on the cover of the present issue). This led to the development of a distributed version of the already mentioned GEMS. This version of GEMS was structured so as to be equipped with tools enabling the search of the most appropriate threads and tasks of complex applications and to combine HPC and HTC usage over distributed platforms (connections with similar U.S. and Latin America experiments were also attempted). On this ground it has been possible to deal more efficiently with complex applications and realistic (multiscale) simulations driving in a full ab initio fashion the calculations from first-principles to the reproduction of the measured signal of the experimental apparatus (the so-called last mile). Academic, Training, and Events Organization Activities. During these years I enjoyed teaching both “Networked computing”, “Computational applications in Molecular Sciences” for students in Computer Science and “Informatics”, “Chemistry on Computers”, “Chemical Kinetics”, “Mechanisms and Dynamics in Chemical Reactions” for Chemistry students. I was also appointed as member of the Perugia University committee in charge of promoting innovative research and evaluating and rewarding research activities. I was also member of the committee establishing the local school for computer science and member of the councils of “Water Resources: research and documentation” at the University for Foreigners of Perugia (1988−94), of the National group of informatics in Chemistry (1988−94), of the computational chemistry group of the Italian Chemical Society (1990−2001), of the

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MANAGEMENT (MY THIRD 25 YEARS) In the year 1994 I was appointed as full professor at the University of Perugia. This made me get increasingly more involved in institutional management at the University of Perugia (Director of the Computer Centre (1995−2001) and Director of the Department of Chemistry (2002−2013)) and more sensitive to innovation and social needs. That year I also became Chair of the Italian Interdivisional Group in Computational Chemistry (and later member of the EUCHEMS (European Chemistry Society) Division Council and at present its Chair), in 1996 member of the European Chemistry Thematic Network (ECTN) (and later member of its Administrative Council, Vice President, and President), and in 1992 Italian representative in COST Chemistry (and later member of its Technical Committee and chairman). At present I am also member of the EUCHEMS Executive board and Chairman of the Virtual Education Community standing committee of ECTN. Moreover, as already mentioned, during this period I organized several scientific events and schools and continued my research activities leveraging on both the funding of over 30 National/European projects of which I was either coordinator or partner and the collaboration of some of my former students (A. Riganelli, N. Faginas Lago, L. Pacifici, D. Skouteris, S. Crocchianti, C. Manuali). Toward Virtual Communities [Refs 90−96 from the Publications List]. To the end of fostering the aggregation of the molecular science community around heterogeneous collaborative networked compute platforms, in 1999 I submitted the “METACHEM: METALABORATORIES FOR COMPLEX COMPUTATIONAL APPLICATIONS IN CHEMISTRY” [http://w3.cost.eu/fileadmin/domain_files/ CMST/Action_D23/mou/D23-e.pdf] proposal for establishing a COST ACTION. This COST Action proposal (D23) was accepted and represented the first attempt to establish a set of geographically distributed European Chemistry Laboratories grafted on the network to the end of working in a coordinated fashion by sharing manpower, hardware and software, innovative solutions for chemical applications, and new cooperation paradigms. This made it feasible to design new a priori realistic simulations for scientific and technological applications. Among the positive outcomes of the action was the formulation of the de facto Q5cost standard format to foster the possibility of comparing and reusing results obtained for the same ab initio molecular properties while using different programs. This allows the portability of data to different 4592

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which EChemTest, Core Chemistry, Food Chemistry, Biological Chemistry, Image of Chemistry, Industrial Placements, Safety, Tuning Educational Structures, Eurobachelor, Multimedia in Chemistry Education, Chemistry and Cultural Heritage, Training New Teachers, and Teaching Evaluation by Students. In order to coordinate the knowledge management activities of the various working groups, I became chair of the ECTN Virtual Education Community (VEC) Standing Committee (SC). Within the VEC SC activities, those related to the e-tests became of particular relevance. These e-tests are at present used for the assessment of the knowledge in chemistry at different levels of chemistry education. For this purpose a specific software has been developed, designed for carrying out Self Evaluation Sessions (SESs). These e-tests, named EchemTest, are grouped in sets of Questions & Answers (Libraries) for secondary schools, with access to University, Bachelor’s and Master’s levels, respectively. To the end of administering EchemTest SESs, we have created a Europe-wide network of National Test Centers (NTCs) to which are linked the Accredited Test Sites (ATSs) of the universities belonging to the same country [http://www.hpc.unipg.it/ojs/index.php/ virtlcomm/issue/view/14]. Demo tests are available on the web, and related e-learning materials are shared within GLOREP (a distributed repository of Learning Objects). A Final Consideration: In Person versus Networked Virtual Collaborative Communities. I already mentioned some mishaps that occurred during my travels to carry out inperson collaborative research. Despite that, I am convinced that in-person collaboration will never be fully replaced by networked activities. The main reason for it is that what is missing in networked activities is the real personal contact. In my case, for example, the participation in the C. Moser workshop in Orsay was of such impact that indelibly marked my scientific life because I met there in person the best scientists of the field. However, it was not just matter of science. I believe that, together with the possibility of meeting all day the mentioned scientists, the fact of traveling as a young researcher every morning to Orsay from La Cité Universitaire, stopping at le Guichet to climb the road stretch leading to CECAM, carrying out an intense half-day discussion, breaking at noon for a crudité-based lunch, computing in the afternoon to test the conclusion of the morning discussion, and going back in the evening and meeting again for dinner with some of them in a more relaxed way in the Quartier Latin was an extraordinary life experience (reiterated every day for several weeks). Of similar impact was the fantastic working environment of Los Alamos, in which coming back from consulting the automated library at 3 am, in the same night I realized for the first time the physical meaning of inverted nature and the Bond order space and I met a coyote wandering around the town streets. I should also mention the beauty of being hosted by R. Anderson and his wife in their house on the campus of the University of Santa Cruz facing the ocean and the sandy dunes of the Asilomar conference center, walking on which I had several interesting scientific discussions. The same was for traveling by car through Arizona, Colorado, and Minnesota and along the California coast or arriving at sunset in San Francisco. Moreover, I do not feel I should even complain for the “green soup” of Manchester (due to the use at those times of coal for home heating that I could never imagine to have in Perugia) because, when going back to the apartment at 4 am after spending most of my computing credits for a better value of computer time than during day time, in the wet dark of the

applications, including e-learning activities, and enhances the collaboration opportunities among the various laboratories (46 research groups from 19 different countries for the D23 Action). A D23 follow up was the submission of the D37 GRIDCHEM: GRID COMPUTING IN CHEMISTRY [Action http://w3.cost.eu/fileadmin/domain_files/CMST/ Action_D37/mou/D37-e.pdf] proposal that actually paved the way for the formation of the EGEE VO for Molecular Sciences. As a matter of fact, in D37 the additional de facto D5cost standard format was also developed to foster the possibility of using results obtained from electronic structure calculations with input of the dynamics ones. This allows the use of the building blocks of a VO application (like the GEMS modules performing ab initio electronic structure calculations, potential energy fitting, quantum, classical, and semiclassical dynamics equations integration, and statistical and coarser grain elaborations) as workflow elements for the applications of the members of a virtual community and for the composition of more complex services. The use of workflows facilitates both the exploitation of distributed computing infrastructures in chemistry with a new regime of data availability and the assemblage of more complex simulations in molecular sciences with a new regime of time-to-solution. The idea was first presented in the “Theory of Chemical Reaction Dynamics” NATO workshop (2004) and later implemented by the COMPCHEM VO. It constituted the driving force of the COMPCHEM participation in the EGEE III and EGI-Inspire projects managed by CERN and EGI, respectively. In order to fully achieve the goal of assembling an integrated collaborative distributed research inf rastructure (as spelled in this autobiography subtitle) for the study of molecular processes, a CMMST (Chemistry, Molecular and Materials Science & Technologies) Virtual Research Community (VRC) has been created within EGI [https://wiki.egi.eu/wiki/VT_Towards_a_ CMMST_VRC]), and the already mentioned SUMO−CHEM proposal has been submitted to Horizon 2020. The goal of the proposal is to structure all molecular science applications in terms of atomistic workflows to be composed a la carte in Metaworkflows in order to offer highly flexible services on the network. For that purpose, 20 European centers and laboratories (both experimental and theoretical) have been gathered under the coordination of G. Terstyanszky. Knowledge Management [Refs 97−100 from the Publications List]. A goal of SUMO−CHEM is also the development of a harmonized European level of teaching and learning in chemistry. This goal is also among the missions of the European Chemistry Thematic Network (ECTN) established in the year 1996. ECTN is a brand that at present guarantees high quality in European e-learning, and the Perugia group has been involved in it since its beginning when, as a recently appointed Director of the University Computer Centre, I launched in collaboration with O. Gervasi the krenet project. In the project the Perugia University took the role of supporting e-learning by acting as regional Internet carrier. ECTN, on its side, was able to find its way through the European bureaucracy to repeatedly get funded as a network through ECTN1, ECTN2, ECTN3, ECTN4, EC2E2N1, and EC2E2N2. Thanks to the dedication of A. K. Smith, the determination of T. Mitchell, and the diplomacy of R. Whewell (three British professors working outside England, namely, in France, Germany, and Scotland, respectively), ECTN built its European reputation by activating several work groups, among 4593

DOI: 10.1021/acs.jpca.6b04684 J. Phys. Chem. A 2016, 120, 4589−4594

Special Issue Preface

The Journal of Physical Chemistry A night I was not even scared by the scarce safety of the place (especially when I lived for some time in Moss Side). Yet, I could even appreciate that some fish and chips were open so early in the morning (or so late in the night if you like). Moreover, I could never have imagined a possible “fil rouge” linking my survival as a little kid to an intense and life long usage of “Turing-like” machines. Neither could I ever have imagined to be invited to join the Caltech students’ soccer team (only due to the success of Italy in the 1982 soccer World Cup (an equivocation on my soccer skills ended only 15 minutes later when I fell short of breath at the border of the soccer ground under the implacable sun of Pasadena)). The resulting disappointment was, however, compensated by the invitation to the wedding of Piero and Stephy when they decided to get married just when I was in Pasadena working with A. Kupperman. Similarly, I was unexpectedly able to travel from Manchester to Oxford to meet Aquilanti delivering a seminar at the Theoretical Chemistry department of the University of Oxford only because people at a gas station were able to temporarily fix the leaking of the fluid of the cooling system of my car by simply putting an additive into the circuit. Also completely unexpected was the fact that after waiting 3 days in a Nottingham Opel dealer workshop my Corsa was returned to me with the clutch wrongly mounted, giving me hard times in driving back to Italy. Also completely unexpected was the fact that my trailer caravan, that I had driven to Manchester all the way from Perugia, was very badly damaged while parking it in the garden of the apartment where I was living. However, there was little time for me to feel desperate because equally unexpectedly a Dutch student living next door offered himself to carry out the repairing. This allowed me to continue with my family a vacation journey to Scotland. In conclusion, one could ask him/herself why the real world rich of personal contacts and full of unexpected events and long waiting times should be abandoned on behalf of a networkregulated virtual community? Probably there is not a real answer to that. We can only accept the fact that the size of the problems we are presently facing, the mass of information we need to handle every day, and the short time to response we are left with leaves us with no alternatives. However, even if you fly miles away and work with clusters of powerful computers, as I did at the end of the ‘80s in Los Alamos to investigate the mechanisms of elementary reaction using quantum means, the most pleasant time of the day could be, as it happened to me, the small part of the night spent with Greg and his family watching fireworks shining on the deep blue summer sky of Los Alamos.

Antonio Laganà

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DOI: 10.1021/acs.jpca.6b04684 J. Phys. Chem. A 2016, 120, 4589−4594