http://cccc.uochb.cas.cz Collection of Czechoslovak Chemical Communications, published by the Institute of Organic Chemistry and Biochemistry, v. v. i., Academy of Sciences of the Czech Republic - Virtual Issues en Two years ago we celebrated 50th anniversary of the Nobel Prize award for Chemistry to Professor Jaroslav Heyrovský for his invention of polarography. Collection of Czechoslovak Chemical Communications (CCCC) brought his work to attention of the international community. This year we have a great pleasure to honor in this journal his students and followers, members of the esteemed Prague School of Polarography. Prof. Robert Kalvoda, Prof. Petr Zuman, and Doc. Jiří Volke celebrated their 85th birthday anniversaries in 2011. Two younger scientists Doc. Lubomír Pospíšil and Prof. Karel Štulík celebrated their 70th birthday in the same year. Dr. Michael Heyrovský, son of the inventor, will celebrate his 80th birthday in 2012. This special issue is published in their honor and includes 19 contributions from all over the world. Unfortunately, Prof. Kalvoda and Doc. Volke passed away before this issue took its final form. They are both greatly missed by the electrochemistry community and their legacy continues in the present generation of Czech electrochemists. RNDr. PhMr. Robert Kalvoda, DrSc. (*28. 3. 1926 - †2. 8. 2011) or Bob as he was known to his close friends, belonged to the most famous group of students, close co-workers and very successful followers of Prof. Jaroslav Heyrovský. He studied pharmacy and chemistry at the Faculty of Science, Charles University in Prague. He ranked very soon among the colleagues of Professor Jaroslav Heyrovský on one side and at the same time he joined the analytical and pharmaceutical group around Professor Jaroslav Zýka. This determined his lifelong career, which combined admirably the teaching activities at the Faculty of Science and the research at the Academy of Sciences. This close collaboration of Charles University and of Academy of Sciences was typical for him: cooperation and friendship between these two institutions. He was author of more than hundred scientific papers in impacted journals, books and monographies, which are frequently cited even after his passing away. In collaboration with Prof. Heyrovský, he created oscillographic polarography and thus significantly contributed to the introduction and to the development of transient electrochemical methods and impedance techniques. He succeeded in the implementation of the adsorptive stripping voltammetry in the pharmaceutical laboratories. It must be noted that he contributed substantially to the introduction of modular instrumentation and of the operational amplifiers in electrochemical measurements in the former Czechoslovakia (nowadays the Czech and Slovak Republic, respectively). Activities of Prof. Kalvoda in the pedagogical field were consistent and very pronounced: he lectured, led practices, MSc and PhD theses and trained doctoral students, not only in our country but also abroad. He was an active and tireless participant and organizer of seminars and conferences, both domestic and international. For many years he worked in UNESCO Laboratory of Environmental Electrochemistry and in the bodies of international chemical organizations such as IUPAC and FECS. Prof. Kalvoda was a man with a deep interest in the world and the people in it. He loved traveling, talking to people and penetrated into the habits and interests of their country and life in them. Simultaneously, he spread the glory, applicability, and usefulness of polarography (here we can mention his book "With polarography around the world"). Last but not least, we want to underline that he was not only many times awarded famous scientist, pronounced teacher, writer, but he was a reliable co-worker and good friend, who helped anytime and anywhere. When a man goes through countryside, looks for prominent points in the landscape for orientation: noticeable tree, firm castle, characteristic rock, summit of a mountain, gate of a town or a tower pointing upwards. Doc. RNDr. PhMr. Jiří Volke, DrSc. (*24.2.1926 - †17.10.2011) was for many of us such a spreading tree rich in his knowledge, firm castle protecting his people, summit of the mountain giving the others an outlook and new horizons, gate of the town called Organic electrochemistry and a tower pointing upwards and teaching us fidelity, modesty and humility. His career reminds us how important interdisciplinarity and broad education is in fundamental research. After the WWII he graduated first in pharmacy at the Charles University and continued in physical chemistry and polarography under guidance of prof. Heyrovský in the Polarographic Institute. He belonged thus to the first generation of pupils of prof. J. Heyrovský and to the co-founders of the J. Heyrovský Institute. His research field involved namely electrochemistry of drugs, pharmaceuticals and other biologically significant compounds and their models, his work was focused mainly to mechanistic aspects and analytical applications. More than 25 years headed the Organic electrochemistry group in the J. Heyrovský Institute (after prof. Zuman) and supervised many MSc and PhD theses. He published more than 200 original papers dealing often with the structure-reactivity relationship. Up to now, no specialized monograph in organic or pharmaceutical electrochemistry can get along his references. Besides his work in the Academy of Sciences, he lectured in Pharmaceutical faculty in Hradec Králové (Czech Republic) as well as in abroad, in Frankfurt am Main (Germany). His fidelity manifested itself in his personal life as well as in the more than fifty years long service as the editor of the journal Chemické Listy. All his students and friends will remember his delicate sense of humor, his broad knowledge from languages and linguistics, through history and literature up to kinology. And all his pupils and colleagues are grateful to him for being a "reference point" in the electrochemical landscape. Professor RNDr. Petr Zuman, DrSc. (born 13. 1. 1926, Prague) as a distinguished research scientist, teacher and colleague in the field of organic electrochemistry, but simultaneously former good basket-ball player and international referee, knows well what are personal properties like endurance, tenacity, fair play, hope to the better future, patience or diligence. Due to these qualities he became a famous researcher, but also was able to overcome difficult periods in his life, recently in 2010 one-year lasting immobility. Now, however, we can meet him again in his laboratory at Clarkson University working and teaching, we can meet him again at congresses lecturing and discussing, we could meet him last year again in Prague visiting our laboratory and enjoying the city. His career started in 1948 after studies at the Charles University in Prague as an assistant of Professors Heyrovský and Brdička. Since 1950 he worked in the newly founded Polarographic Institute in the group of Organic electrochemistry with professor Heyrovský and lectured at the Charles University. In 1966 he got a research fellowship in Birmingham. After 1968 he did not return back to Prague, but he accepted the offer given by Prof. Lou Meites and in 1970 moved to Potsdam at the Clarkson College (now University) in the Northern part of the New York state. After nearly thirty years in full service, he retired, but as a Distinguished Emeritus Research Professor he keeps working up to now. He published more than 440 research papers, 13 books and two fundamental compendia of electrochemical properties of organic and inorganic compounds (together 14 volumes). It is difficult to count up all his students, pupils, colleagues and post-docs as well as all his lectures at international conferences and personal awards. Without doubts, he is one of founders and pillars of organic electrochemistry in the world. Besides his beloved polarography, he likes sports, theatre, music and literature, namely in Czech language. Since 1992 he regularly visits every year Prague for several weeks, namely "his" Organic electrochemistry group in the frame of research cooperation, but during these stays he finds always time for visiting friends and new cultural events. Selected articles in this Special issue of CCCC are dedicated to Prof. Karel Štulík, Professor of Analytical Chemistry at Charles University in Prague on the occasion of his 70th birthday. Karel received his degree from Faculty of Technical and Nuclear Physics of the Czech Technical University in Prague in 1963 and in the same year he joined the Polarographic Institute of J. Heyrovský, where he received his PhD in 1967. Since 1967 he is at the Department of Analytical chemistry at Charles University in Prague. His research interests over his distinguished academic carrier have spanned electroanalytical chemistry, separation methods, and environmental analytical chemistry. He is the author of over 300 scientific papers and has authored five monographs devoted to biamperometric titrations, stripping voltammetry, electroanalytical measurements in the flowing liquids etc. which were translated into many languages. Thanks to his exceptional organizational abilities he has successfully served as the head of the Department of Analytical Chemistry, dean of the Faculty of Science of the Charles University in Prague and also as the President of the Grant Agency of the Czech Republic. Last but not least, he is an excellent teacher, tutor, supervisor, and colleague, who is always willing to use his exceptional scientific, language and organizational skills to help his students and co-workers. Many articles in this Special issue are dedicated to Doc. Lubomír Pospíšil on the occasion of his 70th birthday. Luboš received his degree from the Faculty of Natural Sciences, Charles University in Prague in 1963 (Diploma of Chemistry) and in 1967 he obtained RNDr. title to be followed by receiving CSc. degree (PhD equivalent) in Physical chemistry in 1968. He joined the Polarographic Institute of J. Heyrovský in 1963, where he still works until present days. He is an author of over 150 publications and recipient of several prestigious awards (the Heyrovský Memorial Medal for the development of polarography and Miloš Hudlický reward of the Czech Chemical Society, 2009). His renaissance views are well documented in his many activities ranging from alpinism and mountaineering to music. Nepal Mountaineering Association confirmed his successful ascent to Mera peak (6476 m), which he completed in 2007 at the age of 66. He plays organ every Friday in his hometown church of Slaný and he is a member of the Kladno amateur symphony orchestra, where he plays the contrabass. His research interest includes studies of electron transfer kinetics and mechanisms in a broad sense, adsorption phenomena, nucleation-growth effects and electron transfer reactions of host-guest complexes. An important part of his research deals with catalytic processes, oscillatory phenomena and deterministic chaos. His main scientific contributions to electrochemistry are without a doubt in the implementation of fast and alternating current methods and in the measurements of the rates of electron transfer including stability problems. He implemented modern impedance methods in the former Czechoslovakia including full digitization of the measurements. He served together with Prof. Kalvoda in many committees on modular instrumentation and on the use of operational amplifiers in the electrochemical research. This special issue of CCCC, devoted to distinguished members of Professor Heyrovsky's polarographic school in the year of its ninetieth anniversary, would not be complete without the name of Dr. Michael Heyrovský, a renowned electrochemist and dignified continuator of his father's work. Dr. Heyrovský was born on May 29, 1932, in Prague. He studied chemistry at the Faculty of Science, Charles University in Prague, where he obtained his MSc degree in 1957. His diploma work, "Depolarization effects of Al(III) ions", was created at the Polarographic Institute of the Czechoslovak Academy of Sciences in Prague. He has remained devoted to polarography till present days. In 1966, he successfully defended his PhD thesis entitled "The electrochemical photoeffect" at the Department of Physical Chemistry, Cambridge University, England. In 1967 and 1968, he worked at Bamberg University in Germany as a Humboldt scholarship holder. His research interests are focused on elementary electrochemical and photochemical reactions and interfacial interactions. He has published more than 100 papers on these topics in renowned journals and several book chapters. He is an excellent representative of the Prague polarographic school, a dedicated and rigorous researcher, tireless propagator of polarography. Above all, Dr. Heyrovský is a nice person and excellent collaborator, pleasant companion and welcome and active participant in many polarographic scientific conferences and seminars all over the world. Finally, the authors would like to convey warm greetings on behalf of the entire Czech electrochemical community to our distinguished colleagues Michael Heyrovský, Lubomír Pospíšil, Karel Štulík and Petr Zuman. We wish them good health and many more scientific achievements. Jiří Barek, Magdaléna Hromadová, Jiří Ludvík and Tomáš Navrátil Wed, 21 Mar 2012 8:00:00 +0100 http://cccc.uochb.cas.cz//virtual_issues/polarography/ http://cccc.uochb.cas.cz//virtual_issues/polarography/ Professor Antonín Holý was born on September 1, 1936 in Prague (Czechoslovakia). He graduated in organic chemistry from the Charles University in Prague in 1959 and obtained his Ph.D. degree at the Institute of Organic Chemistry and Biochemistry of the Czechoslovak Academy of Sciences in 1963. Since then he has worked at the Institute as staff scientist, head of the nucleic acid chemistry group (from 1983) and head of the Department of Bioorganic Chemistry (from 1987). During the period 1994-2002 he served as Director of the Institute. He was promoted to full professor in 2005 at the Palacký University in Olomouc. In 2011 he retired but still continues the work as emeritus scientist. During his extraordinarily successful career he has published over 600 scientific papers (with over 10000 citations), out of which 283 were published in the journal Collection of Czechoslovak Chemical Communications, and a number of book chapters. He has always focused on the practical aspects and applications of his research and has filed over 60 patents and patent applications. His work has been honored by a number of prestigious prizes, including the Czechoslovak State Prize in 1986, the Descartes Prize of the EU in 2001, the Czech State Medal "Pour merit" in 2002, the "De Scientia et Humanitate Optime Meritis" (supreme medal of the Academy of Sciences of the Czech Republic), the "Prix Bohemia" for scientific achievements in 2004, the "Česká hlava" prize (the highest prize for science in the Czech republic) in 2007, and several honoris causa doctorates. At the beginning of his independent career he dealt with the synthesis of di- and triribonucleotides from 2',3'-cyclic phosphates and, later on, with specific metabolically stable inhibitors (antimetabolites) by modification of nucleosides both at the heterocyclic base and on the sugar moiety (e.g. L-nucleosides). During his systematic study of simplified analogues of nucleosides he entered his fruitful collaboration with a virologist, Professor E. De Clercq, who studied the antiviral activity of his compounds. Together they discovered broad spectrum antiviral activity of 9-(2,3-dihydroxypropyl)adenine (DHPA), which was later found to inhibit SAH hydrolase and was developed and marketed as Duviragel®, a gel against herpes labialis. By introduction of a non-hydrolysable phosphonomethyl ether moiety to the structure of DHPA, a novel class of antivirals, acyclic nucleoside phosphonates, was discovered at the beginning of the 80's. Systematic studies of modifications of the heterocyclic, hydroxyalkyl, and phosphonate parts were performed, and several drug candidates have been licenced and developed by Gilead Sciences. So far, three compounds used in several commercial drugs have been approved and are currently in clinical use: Vistide® (used for treatment of retinitis in AIDS patients but potentially applicable for treatment of smallpox), Viread® (used for treatment of HIV and later also HBV), Hepsera® (for treatment of HBV), and combined drugs Truvada® and Atripla® (both for HIV treatment). Throughout his career, Professor Holý has been a perfect example of true multi- and interdisciplinary research. He profited from his excellent organic synthesis background, but his strong affinity to biochemistry, biology, and medicine has resulted in a number of applications and fruitful collaborations. He has always been very keen on studying the mechanisms of action of his compounds, and such knowledge has helped him in the design and synthesis of further generations of active compounds. He has become a leading figure in medicinal chemistry of nucleic acid components, and his work has significantly influenced the research both in academia and in pharmaceutical industry. Most importantly, the compounds he developed now help to cure patients suffering life-threatening diseases. This special issue of CCCC contain papers from his colleagues and friends who wish him all the best and many more years. Michal Hocek Editor-in-Chief Mon, 05 Mar 2012 8:00:00 +0100 http://cccc.uochb.cas.cz//virtual_issues/holy/ http://cccc.uochb.cas.cz//virtual_issues/holy/ A passion for chemistry! Nothing else can better characterise Pavel’s fruitful career in chemistry that he has successively accomplished in the former Czechoslovakia, Sweden and the United Kingdom. Although he has been a permanent resident in the UK since 1991, his ties with the Czech Republic have been strong and maintained all the time. Regardless of his location either in Prague, Uppsala, Leicester or Glasgow, he has always performed cutting-edge research in organic and organometallic chemistry always at the frontline of the competitive battlefields. Thus, as time went by, he has become an internationally recognised leader in reactivity control by neighbouring groups, he has contributed significantly to the establishment of the mechanistic bases and stereochemistry of transition metal catalysed reactions and he has quite rightfully been one of the leading experts in organocatalysis. Let’s start from the very beginning. When Pavel was born in Rychnov nad Kněžnou, Czechoslovakia in 1951, Fairy Godmothers around the cradle predestined him to chemistry. Indeed, such a passion erupted already during his attendance at grammar school, when he built himself a functional laboratory in the basement of the parents’ cottage at Hradišťko, south of Prague, and carried out his first organic syntheses. Soon after he was enrolled at the Institute of Chemical Technology in Prague in 1969, he fell for chemistry entirely. He was enchanted by Professor Otakar Červinka, the guru of stereochemistry and asymmetric reactions in Prague at that time and the most visible personality at the department. Pavel attended his lectures for students of the fourth and fifth year not admitting he just entered the university. Professor Červinka recognised right away the bright talent and keen intellect of Pavel, who eventually carried out his Diploma Thesis under his supervision. As usual, such a coexistence of the two strong personalities produced sparks occasionally and some affairs became legendary. Before Pavel graduated from the Institute of Chemical Technology in Prague (ICT) in 1974, he succeeded in starting his research activities also at the Institute of Organic Chemistry and Biochemistry of the Czechoslovak Academy of Sciences in Prague, which was located just a few hundred meters from the ICT. First, he collaborated with Dr. Želimír Procházka and then with Dr. Václav Černý, the head of the Department of Steroids, who supervised Pavel’s Ph.D. studies on the Westphalen rearrangement. At that time, Pavel was also influenced by Professor František Šorm, who was the founder of the Institute in the fifties and established a world-class research programme on natural products. After the defence of the Pavel’s Ph.D. Thesis at the Institute in 1977, a straightforward career of the young talented scientist to acquire experiences and inspirations abroad seemed to be logical but unfortunately this was not the case. After a bitter end of the Prague Spring in 1968, the political situation in the country was hopeless and the Czechoslovak Academy of Sciences was persecuted for its positive role in an attempt to humanise the communist regime. For Pavel as a young single man, who was not loyal to the regime, it was hard to travel or publish abroad. However, based on a personal intercession by his boss Dr. Václav Černý, Pavel finally received the permission to cross the Iron Curtain after a long six years to stay as a postdoctoral fellow with Professor John E. McMurry at Cornell University in 1983/1984. At that time, before leaving for the USA, Pavel was already internationally known for his significant contribution to the topic of neighbouring group participation in organic reactions. All these achievements were Pavel’s one-man show as he was barred from supervising students until the early eighties. However, during his stay at Ithaca Pavel acquainted himself with organometallics in organic synthesis and, immediately after his homecoming, he embarked on studying reactivity and the stereochemistry of metal catalysed reactions such as nucleophilic allylic substitution and cleavage of strained carbocycles. He was full of excitement about the newly emerged areas in modern organic chemistry and this resulted in lecturing by Pavel in organometallic chemistry and retrosynthetic analysis at the Institute of Organic Chemistry and Biochemistry (actually for the first time in the country) and also at Charles University in Prague. Another memory documents Pavel’s passion for chemistry, which he has considered a 24-hour job. Together with his friends of the same generation, all sharing a critical view of the political regime, Pavel co-organised private tea parties, which served as a natural platform to discuss broadly various aspects of chemistry. Then, along with two other members of this circle František Tureček (now Professor at University of Washington, Seattle) and Josef Hájíček (now at Zentiva/Sanofi, Prague), excellent chemists and Pavel’s friends, they wrote a book on stereoselective synthesis (Synthesis of Natural Products: Problems of Stereoselectivity, CRC 1986), which could be found on the shelves in many prominent laboratories worldwide. In 1987, Pavel married Eva Šrámková, who graduated from Charles University in saccharide chemistry and collaborated with Pavel within a joint project on drug synthesis. This change in Pavel’s life contributed to his decision to accept an invitation by Professor Jan E. Bäckvall to stay in his laboratories at Uppsala, Sweden as Visiting Professor in 1989 since it helped, inter alia, to solve the burdensome problem with a flat in Prague. Actually, it was a lifetime decision to escape definitely and irreversibly together with the pregnant Eva from the communist camp in 1989 and to restart his career abroad. However, by the end of the same year, the Berlin Wall fell and the communist regime in Czechoslovakia collapsed too but Pavel’s successfully developing career in the Swedish environment, the possibilities to conduct independent research at Uppsala University and the everyday care of the newly born daughter, Elizabeth, (1990) kept Pavel in Uppsala during the sabbatical year. In 1991, Pavel decided to move with his family to the UK as he accepted a position as Lecturer at the University of Leicester. His academic career in Leicester developed successfully: Pavel received the DSc degree (1993), was promoted to Reader (1993) and, finally, raised to the rank of full Professor (1999). During the Leicester period, Pavel continued in a fruitful and remarkably successful collaboration with Dr. Martin Smrčina at Charles University in Prague (now Sanofi-Aventis, Tucson, USA), the best Czech organic chemist of his generation. With other collaborators, Pavel contributed significantly, inter alia, to binaphthyl chemistry developing new approaches to original binaphthyl ligands, which they applied to catalysis emphasising mechanistic aspects. In addition, Pavel was also active in other areas including metal-complexes catalysed reactions (e.g., allylic substitution, cleavage of strained rings, Hartwig-Buchwald amination, carbonylation) and synthesis of natural products (e.g., estrone, tetrahydrocannabinol). However, most significantly, their second daughter, Veronica, was born in Leicester (1995). In 1999, Pavel received an offer to accept the Sir William Ramsay Professor of Chemistry chair at the renowned University of Glasgow. Thus, Pavel’s family moved again, this time to Scotland. Although he continued in his study of transition metal catalysed reactions, he embarked mostly on newly emerged enantioselective organocatalysis as he immediately recognised its potential. Starting from scratch, Pavel rapidly reached the merit of being the leading expert in, e.g., asymmetric allylation of aldehydes with allyltrichlorosilanes catalysed by chiral pyridine N-oxides, organocatalytic reductive amination of α-chloro ketones or organocatalytic hydrosilylation of aromatic ketones and ketimines. He was remarkably successful with terpene-derived organocatalysts, which he provided intentionally with dignified acronyms when pronounced in English but having other meaning if pronounced in Czech (PINDY). Since the Leicester period, Pavel could closely collaborate with the excellent Russian chemist Andrei Malkov (now Professor at the Loughborough University, UK), who joined Pavel’s group in Glasgow. During Pavel’s career, he supervised numerous students, postdoctoral associates and had many research fellows. Of those more than 90 co-workers, 22 hold or held academic positions and 5 of them received the Bader Award designated for young Czech organic chemists. In 2010, Pavel was elected to become a Fellow of the Royal Society of Edinburgh (FRSE), he is a Fellow of the Royal Society of Chemistry (FRSC, 1999), a member of the American Chemical Society (1981) and the Czech Chemical Society (1973). Pavel has served in Editorial Boards of Collect. Czech. Chem. Commun. (1999-2011), Curr. Org. Synth. (since 2003), J. Mol.Catal. (since 2007) and Appl. Organomet. Chem. (since 2008). Along with other professional memberships, Pavel was a member of the International Advisory Board of the Institute of Organic Chemistry and Biochemistry ASCR between 2003–2010 and consultant to Novo Nordisk (2002-2007). Furthermore, Pavel held several symposia chairs including the 15th IUPAC Symposium on Organometallic Chemistry Directed Towards Organic Synthesis (OMCOS 15) that was hosted for the first time in the UK (Glasgow 2009). Pavel is also a prolific author as he has so-far published over 200 original papers as well as review articles reaching over 5,000 citations (H-index 41), he has written or edited several monographs. He has delivered over 350 invited lectures at conferences, prominent universities or pharmaceutical/chemical companies worldwide. Three catalysts he developed have been commercialised. All the time, Pavel has conducted highly innovative research being able to change the topic regularly and to reach a prominent position in the new field every time. Accordingly, his research interest covers a wide area of organic/organometallic synthesis and mechanisms, includes asymmetric catalysis, organocatalysis and the synthesis of biologically significant compounds and natural products. Pavel has strived not only to develop novel synthetic methods, in particular reactions mediated by transition/non-transition metals or organocatalysts but also to understand the background of the processes at the molecular level in collaboration with computational chemists. Perhaps most importantly, Pavel is an excellent and enthusiastic teacher initiating a deep interest in chemistry, who has significantly influenced already two younger generations of Czech organic chemists. Many happy returns of the day, Pavel! Ivo Starý Institute of Organic Chemistry and Biochemistry AS CR Prague A selection of the 10 most prestigious papers of Professor Pavel Kočovský 1. Malkov A. V., Ramírez-López P., Biedermannová L., Rulíšek L., Dufková L., Kotora M., Zhu F., Kočovský P.: J. Am. Chem. Soc. 2008, 130, 5341-5348. On the Mechanism of Asymmetric Allylation of Aldehydes with Allyltrichlorosilanes Catalyzed by Quinox, a Chiral Isoquinoline N-Oxide. 2. Malkov A. V., Stončius S., Kočovský P.: Angew. Chem. Int. Ed. 2007, 46, 3722-3724. Enantioselective synthesis of 1,2-diarylaziridines via organocatalytic reductive amination of α-chloro ketones. 3. Malkov A. V., Stewart Liddon A. J. P., Ramirez-Lopez P., Bendová L., Haigh D., Kočovský P.: Angew. Chem. Int. Ed. 2006, 45, 1432-1435. Remote chiral induction in the organocatalytic hydrosilylation of aromatic ketones and ketimines. 4. Malkov A. V., Dufková L., Farrugia L., Kočovský P.: Angew. Chem. Int. Ed. 2003, 42, 3674-3677. Quinox, a quinoline-type N-oxide, as organocatalyst in the asymmetric allylation of aromatic aldehydes with allyltrichlorosilanes: The role of arene-arene interactions. 5. Kočovský P., Vyskočil S., Císařová I., Sejbal J., Tišlerová I., Smrčina M., Lloyd-Jones G. C., Stephen S. C., Butts C. P., Murray M., Langer V.: J. Am. Chem. Soc. 1999, 121, 7714-7715. Palladium(II) complexes of 2-dimethylamino-2'-diphenylphosphino-1,1'-binaphthyl (MAP) with unique P,C(sigma)-coordination and their catalytic activity in allylic substitution, Hartwig-Buchwald amination, and Suzuki coupling. 6. Smrčina M., Vyskočil Š., Hanuš V., Polášek M., Langer V., Chew B. G. M., Zax D. B., Verrier H., Harper K., Claxton T. A., Kočovský P.: J. Am. Chem. Soc. 1996, 118, 487-488. The SN2 Reaction in the Solid State. An Unusual, Bal2 Aminolysis of an Ester Group in Crystalline (±)-2-Amino-2'-hydroxy-3'-(methoxycarbonyl)-1,1'-binaphthyl Elucidated by X-ray Diffraction and Isotopic Labeling. New Experimental Evidence for Linearity in SN2 Substitution. 7. Smrčina M., Poláková J., Vyskočil Š., Kočovský P.: J. Org. Chem. 1993, 58, 4534-4538. Synthesis of Enantiomerically Pure Binaphthyl Derivatives - Mechanism of the Enantioselective, Oxidative Coupling of Naphthols and Designing a Catalytic Cycle. 8. Kočovský P., Stieborová, I.: Tetrahedron Lett. 1989, 30, 4295-4298. Synthesis of Strophanthidin. 9. Starý I., Kočovský P.: J. Am. Chem. Soc. 1989, 111, 4981-4982. The First Observation of Syn-Anti Dichotomy in the Formation of (π-Allyl)palladium Complexes. 10. Kočovský P., Tureček F., Langer V., Podlahová J., Podlaha J.: J. Org. Chem. 1986, 51, 4888-4891. A Stereospecific Tandem Wagner-Meerwein Rearrangement in the Solvolysis of 19-Mesyloxy Steroids. Thu, 23 Feb 2012 8:00:00 +0100 http://cccc.uochb.cas.cz//virtual_issues/kocovsky/ http://cccc.uochb.cas.cz//virtual_issues/kocovsky/ Wer grosses leistet, braucht viel Kaffee. We feel that quoting the commonplace inscription on Zdeněk's favourite coffee mug is not an entirely inappropriate introduction to our foreword. Despite the fact that there is not much wisdom in this simple statement, in comparison with many wise quotes from Greek philosophers, medieval and modern scientists, or popular literature characters, such as Sherlock Holmes, we feel that it well characterises a considerable part of Zdeněk's successful career as a computational chemist. Almost as a symbol of hard work, stamina and a passion for the computational chemistry, Zdeněk earned his credits by successfully applying quantum chemical methods to solve many intriguing problems of chemical science. This also included situations in which no methods were available and he had to heavily immerse himself in programming and method development. Starting his working day at around 4.30 am, and not stopping before late evening - fuelled and nourished by several coffees always filling the magic 1/2-litre mug to the brim - it seemed that there would be hardly any problem that would prevent him from attacking it. Zdeněk Havlas was born on 13 May 1951 in Loučeň - a quiet village in Central Bohemia. He spent a happy childhood as a boy growing up in the countryside. After finishing secondary school in Poděbrady, a spa town some 40 km east of Prague, he studied physical chemistry at the Charles University's Faculty of Science where he became attracted by quantum and computational chemistry. Viewed from today's perspective, we may consider the 1970s as the dawn of modern electronic structure methods. Despite many fundamental and theoretical contributions having been made earlier and the foundations of modern quantum chemistry laid, computer power reached its "critical level" that allowed the scientist to study electronic properties of smaller molecules. Luckily for Czech science, this dawn was foreseen and fully appreciated by Prof. Rudolf Zahradník and Prof. Jaroslav Koutecký, two world-renowned quantum chemists that established the Czech quantum chemical school and educated a whole generation of their successors. We can name a few successful theoretical and physical chemists that were recruited from this school: Josef Michl, Miroslav Urban, Ivan Hubač, Petr Čársky, Pavel Hobza, Zdeněk Havlas, Pavel Jungwirth and Jiří Pittner. We believe that all of them have made a considerable impact in the field. The subject (and title) of Zdeněk's diploma thesis was Calculations of Weak Intermolecular Interactions and he worked on it under the supervision of his older colleague and mentor that has become his lifetime scientific companion later on - Prof. Pavel Hobza. A very nice story is linked to the diploma thesis. The supervisor decided to save his time and made a final reading of the thesis in the train on the trip home. Excited by reading such a nice thesis, he left the train at the last second, leaving the only existing version of the thesis on the train. When Zdeněk asked about the supervisor's opinion of the thesis a few days later, the supervisor replied: "There is nothing to change, but you have to write it again from scratch, since I left it in the train. I am sure you will write it even better." Working around the clock, it took Zdeněk and Pavel two days, and the new version was indeed even better. This study both initiated him into the world of quantum chemistry and also linked his future career with the Institute of Organic Chemistry and Biochemistry, of the then Czechoslovak Academy of Sciences (IOCB), since then his lifetime workplace. At the IOCB, he also completed his Ph.D. studies, with a thesis Quantum Chemical Calculations of the Nucleic Acid Components under the supervision of Prof. Rudolf Zahradník. We may mention two joint papers with Angela Merkel, the current German prime minister, dating back to this period. Angela stayed for one year in the laboratory of Prof. Zahradník which was also Zdeněk's lab. A few years later (1979-1980), he visited Cornell University, U.S.A., where he worked as a postdoctoral fellow with Prof. Roald Hoffmann, a Nobel Prize laureate in Chemistry. His work on theoretical organometallic complexes has introduced him into (at that time) one of the most challenging areas of computational chemistry, and we assume that his fascination by the phenomena of electron spin commenced in those days. In the late 1980s, he received a prestigious Humboldt fellowship and stayed for two years with Prof. Hans Bock at the J. W. Goethe University in Frankfurt am Main, Germany. Again, a long and fruitful collaboration between an excellent inorganic and material chemist and a computational expert was established and lasted for almost two decades, resulting in more than 55 joint publications, many of them in the most prestigious chemical journals. It also nicely correlates with developments in computational and quantum chemistry. In 1990s, computational chemistry gained much respect since it was, in principle, able to address realistically problems that were not amenable to experiments and nicely complemented the experimental data. This happy marriage between theory and experiment always leads to a deeper understanding of many problems in chemistry and biochemistry. Still, a handful of experimental colleagues dared to tease Zdeněk that even more respect was gained by detailed analyses of complex compounds such as fluoroformic acid, notwithstanding the mundane fact that the compound in question does not even exist (c.f., Ref. 2 below). Zdeněk's seminal invited talk at the Second International Conference on Porcanology (Synthesis of Porcanes Catalysed by Fluoroformic Acid in the Form of Fine Grained Computer Hard Discs) has been unforgettable and will be remembered for many years to come. It is a good example of another important and admirable feature of Zdeněk's personality. At moments like this, he is able not to take himself too seriously. This is something that only gentle and great men are capable of. Zdeněk's experience in inorganic chemistry introduced him to another large project in computational chemistry and these were electronically intriguing systems represented by borane skeletons. This tour resulted in a fruitful collaboration with Czech boron chemists, namely Prof. Heřmánek and Prof. Plešek. The study of the electronic structure of borane compounds and the so-called antipodal effect was the subject of the diploma thesis of one of the authors of this foreword. He considers it as a truly fortuitous and lucky encounter with a great personality. Later on, it turned into a friendship between the older and respected colleague (the Ph.D. supervisor) and the student. Shifting from inorganic to bioinorganic chemistry, they both made significant contributions in the field of metal ion selectivity in biomolecules which resulted in the design of new peptide sequences with a potential to act as metal chelators. Concomitantly, the old friendship with Pavel Hobza was continued and through this relationship, the second author of the foreword became acquainted with Zdeněk and had a privilege to work with Zdeněk for more than a decade. Around 2000, Hobza and Havlas presented series of seminal papers on the subject of blue-shifting hydrogen bonds that described completely new phenomena in the area of noncovalent interactions. Their review on blue-shifting hydrogen bonding (Chem. Rev. 2000, 100, 4253) is currently the most cited paper from the IOCB with almost 750 citations. To conclude a list of Zdeněk's numerous scientific activities, we must emphasize his long and fruitful collaboration with Prof. Josef Michl, a distinguished photochemist (and the first Ph.D. student of Prof. Zahradník) at the University of Colorado at Boulder, U.S.A. and recently also at the IOCB. They have addressed, in a series of theoretical studies, the problem of spin-orbit and spin-spin coupling in organic biradicals. Simultaneously, they have been able to come up with a comprehensible and intuitive analysis of the computed values in terms of the natural orbitals that influenced the way one thinks about this phenomenon. Very recently, both chemists used their accumulated experience in the quest for molecules that can mediate the process of singlet fission which might be the important phenomenon in harvesting solar energy in the future. We may summarize Zdeněk's scientific life by mentioning that all of the above described efforts and scientific achievements are well documented and archived in more than 130 papers that Zdeněk has authored or co-authored up to now. It can be mentioned that at least one third of the papers were published in top-level journals, such as the Journal of the American Chemical Society or Angewandte Chemie and Zdeněk can be proud to be a co-author of one research article in Nature, a journal that does not publish many contributions from theoretical chemistry. All together, his work has received more than 4000 citations. Zdeněk's H-index (a popular rating of scientific activity which we deliberately wrote in italics not to invoke an impression that it is the 'Zdeněk Havlas-index') is 30, which is a respectable value and it comes at no surprise that Zdeněk was elected a member of the Czech Learned Society which is an association of the most respected Czech scientists. Below, we have attempted to select the 'top ten' contributions of Zdeněk covering both his early years and his more recent achievements. In 2002, Zdeněk embarked on another mission, as difficult and challenging as top-level computational chemistry, though accompanied by less gratitude and rewards. He became the Director of the Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic with the vision to transform the institute into an institution on the level of world-class universities and institutes. Only the future may tell us what place Zdeněk will earn in the IOCB's history and whether he has succeeded in his ambitious mission, but it is already clear that he has considerably reshaped the institute, both materially and mentally. The major reconstruction of the IOCB campus, complete reorganization of the IOCB organization structure that has led to a simple and efficient flat structure, IOCB Postdoctoral and Sabbatical programs, an invited lecture series, the establishment and continuation of the Gilead Sciences Research Center in Prague are just a few of his achievements that may possibly in future be considered as landmarks in the history of the IOCB. Zdeněk Havlas has been married for more than 37 years to his wife Marie and together they have raised two children (Jana and Zdeněk). He is also a happy grandfather of Jakub and Katja and spends most of his vacations with them, either in Czech Republic or in the country of their residence - Switzerland. We imagine Zdeněk as a passionate granddaddy that upon these occasions returns to his childhood and tries to pass his lifetime wisdom, skill, and hobbies (mushroom collecting, hiking, and farming) to the next generations, as he did all his life in the field of quantum chemistry. Starting this foreword on a personal note concerning Zdeněk's coffee mug, we would like to conclude with a story that both authors remember well and consider it to be very characteristic for Zdeněk. It illustrates one feature that none of us understands but which has been empirically proven: whatever the problem at hand is (scientific, technical) there is one man to solve it. Some twelve years ago, there was a lecture delivered by a very distinguished speaker at the IOCB, and at that time, the projection from the notebooks using the data-projectors (that is nowadays a standard) was still quite rare event. Unfortunately, the speaker's notebook refused to communicate or rather miscommunicated with the borrowed data-projector. The in-house computer experts were consulted and their efforts to establish communication failed. Fortunately, some hope was obtained once Zdeněk was asked to look into the matter. For several moments, it seemed that it will take simply superhuman to solve the problem and therefore, ten minutes before the talk, vigorous efforts to print the transparencies for the overhead projection started. At the speed of one printed transparency per three minutes, it seemed to be an act of vanity. It was becoming quite apparent there is probably no other solution than to cancel the lecture which would result in quite an awkward and unwanted situation. However, one minute before the lecture, a smile on Zdeněk's face betrayed that the communication was established and the lecture is going to be saved. We wish that this smile will stay on Zdeněk's face for many years to come and he will face all the problems of science and life with the same bravery and attitude as he has done in his first sixty years. Many happy returns of the day, Zdeněk! Lubomír Rulíšek, Jiří Vondrášek We thank Prof. Rudolf Zahradník, Prof. Pavel Hobza, and Doc. Jan Konvalinka for proofreading the foreword and for correcting some of the data concerning Zdeněk's early career. Guest Editors' Choice of the Top Ten Contributions of Zdeněk Havlas (ordered chronologically) 1. Kubáček P.; Hoffmann R.; Havlas Z.: Piano-stool complexes of the CpML4 type. Organometallics 1982, 1, 180-188. 2. Havlas Z., Kovář T., Zahradník R.: Does fluoroformic acid exist? J. Am. Chem. Soc. 1985, 107, 7243-7246. 3. Merkel A., Havlas Z., Zahradník R.: Evaluation of the rate constant for the SN2 reaction CH3F + H- → CH4 + F- in the gas phase. J. Am. Chem. Soc. 1988, 110, 8355-8359. 4. Heřmánek S., Hnyk D., Havlas Z.: Mechanism of the antipodal effect with borane cages. J. Chem. Soc., Chem. Commun. 1989, 1859-1861. 5. Bock H., Ruppert K., Näther C., Havlas Z., Herrmann H. F., Arad C., Gobel I., John A., Meuret J., Nick S., Rauschenbach A., Seitz W., Vaupel T., Solouki B.: Distorted molecules - perturbation design, preparation and structures. Angew. Chem., Int. Ed. 1992, 31, 550-581. 6. Hobza P., Havlas Z.: Counterpoise-corrected potential energy surfaces of simple H-bonded systems. Theor. Chem. Acc. 1998, 99, 372-377. 7. Hobza P., Havlas Z.: Blue-shifting hydrogen bonds. Chem. Rev. 2000, 100, 4253-4264. 8. Bock H., Gharagozloo-Hubmann K., Sievert M., Prisner T., Havlas Z.: Single crystals of an ionic anthracene aggregate with a triplet ground state. Nature 2000, 404, 267-269. 9. Rulíšek L., Havlas Z.: Theoretical studies of metal ion selectivity. 1. DFT calculations of interaction energies of amino acid side chains with selected transition metal ions (Co2+, Ni2+, Cu2+, Zn2+, Cd2+, and Hg2+). J. Am. Chem. Soc. 2000, 122, 10428-10439. 10. Havlas Z., Michl J.: Prediction of an inverse heavy-atom effect in H-C-CH2Br: Bromine substituent as a π acceptor. J. Am. Chem. Soc. 2002, 124, 5606-5607. Tue, 17 May 2011 8:00:00 +0100 http://cccc.uochb.cas.cz//virtual_issues/havlas/ http://cccc.uochb.cas.cz//virtual_issues/havlas/ Bob Štíbr, who celebrates his 70th birthady this summer, is one of the founders of the unique Czech school of boron chemistry, established in the former Czechoslovakia at the beginning of the 1960's. He does not need too much introduction, being known to every borane chemist in the world and also well-recognized and highly-considered amongst Czech inorganic chemists generally. Whilst officially retired, he is still very active at the Institute of Inorganic Chemistry of the Academy of Science of the Czech Republic, sitting in his office and walking through his laboratory, where he makes a lot of effort to finish all the arrears of work that deserve to be published. It is always a pleasure talking with him; his replies full of sense of humour and seeds of new ideas to all of us. Often he has a pensive and contiplative mood; silently smoking and thinking about what other matters of boron chemistry should be addressed. I am pretty sure that a lot of his brilliant ideas ocurred to him when sitting on the bank of a river during his his favorite leisure activity - fishing. He is very keen fisherman and an excellent cook of the carp that he catches. More than 20 years have passed since I first met Bob. He very quickly became interested in the research area that I wanted to introduce into this world-wide known boron chemistry research group - molecular structure determination of the boron clusters in the gas phase by electron diffraction as well as by employing computational methods. His interest in such a joint experimental/computational strategy in this kind of research still persits. Professor Bohumil Štíbr was born on July 17th, 1940 in Slaný, the 'Town of Hops', as he says with his typical sense of humour. He graduated in Inorganic Chemistry at the University of Pardubice in 1962, where he also pursued his PhD (= CSc.), finished in 1968 with a first-class degree award. Simultaneous to his studies, he was also very active in the area of boron cluster chemistry at Řež. He has been employed at the Institute of Inorganic Chemistry (IIC) at Řež since then, currently as a senior research fellow. He has been in charge of the IIC's boron group for 25 years. In 1997 he defended his DrSc thesis. Dr. Štíbr also enjoyed several working visits to various internaional research centres. In 1972 he worked with Profesor M. F. Hawthorne at the University of California in Los Angeles as a postdoctoral research fellow. During his chairmanship of the international conference IMEBORON VI held at Bechyně, Czechoslovakia, in 1987, he established, together with Profesor J. D. Kennedy (University of Leeds), the so-called ACPC (Anglo-Czech-Polyhedral-Collaboration, sometimes alternatively referred to in jest as the Anglo-Czech-Pivo (=Beer) - Club). The ACPC became a very productive international collaboration, further strengthened by his visiting the University of Leeds in 1989, where he worked with Kennedy as a Royal Society Fellow. The ACPC, highly-regarded both by the Academy of Sciences of the Czech Republic and the Royal Society, has been evaluated as one of the most fruitful scientific cooperations sponsored both by the Academy of Sciences of the Czech Republic and the Royal Society (reflected in the publishing of more than 100 papers in top ranking chemical journals). During the years 1995-1997 Štíbr was a visiting professor at the Institute of Material Chemistry in Barcelona, working with Professor F. Teixidor. Bob's scientific endeavour was also recognized by the Alexander von Humboldt Foundation that awarded him a fellowship in 2001, a year which he spent with Professor B. Wrackmeyer at the University of Bayreuth in Germany. It would be like carrying coals to Newcastle to enumerate all of Bob's achievements in the area of boron cluster chemistry. I shall thus attempt to simply outline the most important milestones of his work here. Perhaps firstly, and arguably most importantly, he is responsible for the discovery of a whole series of parent monocarbaboranes and dicarbaboranes that include [2-CB6H7]-, 2-CB6H8, [2-CB7H8]-, [4-CB8H9]-, 1-CB8H12, 4-CB8H14, [5-CB8H13]-, [6-CB9H12]-,[6-CB9H14]- and [4,5-C2B6H11]-, [6,9-C2B8H10]2-, 6,9-C2B8H14. The latter compound is known amongst his colleagues as "Štíbroxid" using Řež jargon. The corresponding metallacarbaborane chemistries of these parent componds have also been developed by Bob and his co-workers. Not satisfied with only one or two carbons inserted into a borane cluster, Bob continued with his efforts to introduce more carbons to boron frameworks. Indeed he opened the area of the parent tricarbaboranes such as 5,6,9-C3B7H11, 7,8,9-C3B8H12, [7,8,9-C3B8H11]- and [7,8,10-C3B8H11]- along with the chemistry of ferratricarbolides. Continuing yet further, he was later successful in isolating tetracarbaboranes, 5,6,9,10-C4B6H10 and two isomers of C4B7H11, and even a hexacarbaborane represented by C6B8H14. Bob has also prepared many heteroboranes that contain other main-group elements, for example, nitrogen, sulphur, phosphorus. Examples of Bob's closo heteroboranes Examples of Bob's nido tricarbaboranes and phosphacarbaboranes Examples of Bob's arachno carbaboranes and heteroboranes (left) and "Štíbroxid" (structurally studied also by gas-phase electron diffraction) (right) Examples of Bob's hypho heteroboranes Professor Štíbr together with Profesor Kennedy have mutually initiated the research in the area of macropolyhedral boron chemistry by inserting oxygen, nitrogen and sulphur, as well as metal centres, into parent macropolyhedra. One of Bob's big achievements is the discovery of "absolute tautomerism" in tricarbollide chemistry, a unique phenomenon in chemistry as a whole, in which one compound can be isolated in two different forms that differ in position of one hydrogen. Professor Štíbr has published over 250 papers and 9 review articles in peer-reviewed international scientific journals. Not too many Czech chemists can be found on the list of the most cited 10 000 scientists, but Bob can certainly be found there. Together with the recently deceased Professor Jaromír Plešek, he is the most cited Czech inorganic chemist. For his great services to chemistry he was awarded two prizes by the Academy of Science of the Czech Republic (1968, 2006) as well as the Alexander von Humboldt Foundation prize (Bayreuth, 2001). SOME PRESTIGEOUS PAPERS OF PROFESSOR ŠTÍBR 1. Štíbr B., Baše K., Heřmánek S., and Plešek J.: "SYNTHESIS OF THE NEW 6-CARBA-nido-DODECAHYDRODECA-BORATE(1-) AND 4-CARBA-nido-NONABORANE(14)": J. Chem. Soc., Chem. Commun. 1976, 150. 2. Štíbr B.: "CARBORANES OTHER THAN C2B10H12": Chem. Rev. 1992, 92, 225. 3. Jelínek T., Kennedy J. D., Štíbr B., and Thornton-Pett M.: "BORON-COTAINING CLUSTER CHEMISTRY: ISOLATION AND CHARACTERIZATION OF THE FIRST MACROPOLYHEDRAL THIABORANE, THE arachno-TYPE [9,9'-S2B17H18]- ANION": Angew. Chem., Int. Ed. Engl. 1994, 33, 1599. 4. Jelínek T., Kennedy J. D., Štíbr B., Thornton-Pett M.: "MACROPOLYHEDRAL BORON-CONTAINING CLUSTER CHEMISTRY - THE NINETEEN-VERTEX OXABORANE ANION [OB18H21]-": J. Chem. Soc., Chem. Commun. 1995, 1665. 5. Holub J., Štíbr B., Hnyk D., Fusek J., Císařová I., Teixidor F., Vinas C., Plzák Z., Schleyer P. v. R.: "PARENT TRICARBOLLIDES [nido-7,8,9-C3B8H11]-, nido-7,8,9-C3B8H12, [nido-7,8,10-C3B8H11]- AND THEIR DERIVATIVES": J. Am. Chem. Soc. 1997, 119, 7750. 6. Grüner B., Jelínek T., Plzák Z., Kennedy, J. D., Ormsby D. L., Greatrex R., Štíbr B.: "THE PARENT HEXACARBABORANE arachno-C6B6H12 AND A METHYLATED PENTACARBABORANE arachno-CH3C5B7H12: DOMAINS OF INCIPIENT HYDROCARBON BEHAVIOR WITHIN BORANE CLUSTERS": Angew.Chem., Int. Ed. Engl. 1999, 38, 806. 7. Holub J., Jelínek T., Hnyk D., Plzák Z., Císařová I., Bakardjiev M., Štíbr B.: "PHOSPHACARBORANE CHEMISTRY: The 7,8,9,11-, 7,9,8,10-, and 7,8,9,10-ISOMERS of nido-P2C2B7H9 - DIPHOSPHADICARBABORANE ANALOGUES OF 7,8,9,10-C4B7H11": Chem-Eur. J. 2001, 7, 1546. 8. Štíbr B., Tok O. L., Milius W., Bakardjiev M., Holub J., Hnyk D., Wrackmeyer B.:"THE [closo-2-CB6H7]- ION: THE FIRST REPRESENTATIVE OF THE 7-VERTEX MONOCARBABORANE SERIES": Angew. Chem. Int. Ed.. Engl. 2002, 41, 2126. 9. Bakardjiev M., Holub J., Hnyk D., Císařová I., Londesborough M. G. S., Perekalin D. S., Štíbr B.: "STRUCTURAL DUALISM IN THE ZWITTERIONIC 7-RR'NH-nido-7,8,9-C3B8H10 TRICARBOLLIDE SERIES. A UNIQUE EXAMPLE OF ABSOLUTE TAUTOMERISM": Angew. Chem., Int. Ed. Engl. 2005, 44, 6222. 10. Bakardjiev M., Holub J., Hnyk D., Štíbr B.: "REDUCTIVE DEGRADATION OF nido-1-CB8H12 INTO SMALLER-CAGE CARBORANE SYSTEMS VIA NEW MONOCARBABORANES [arachno-5-CB8H13](-) AND closo-2-CB6H8": Chem.-Eur. J. 2008, 14, 6529. Many happy returns, Bob! Drahomír Hnyk I thank Dr. Michael G. S. Londesborough and Prof. J. D. Kennedy for helpful comments. Tue, 30 Nov 2010 8:00:00 +0100 http://cccc.uochb.cas.cz//virtual_issues/stibr/ http://cccc.uochb.cas.cz//virtual_issues/stibr/ This festschrift issue is dedicated to Ivo Nezbeda on the occasion of his 65th birthday. The editors of this issue have had rewarding personal and scientific interactions with Ivo for over 30 years; the following briefly describes Ivo’s career and gives recollections of our interactions with him over the years. Ivo was born on November 20, 1944 in the small town of Choceň, 140 km east of Prague in the eastern part of Bohemia. His father was a schoolteacher (of mathematics and arts) and was also deeply involved in Czechoslovak soccer, ranging from being a first-division referee in the years 1946-1948 to coaching the Czechoslovak national soccer team in the period 1954-1958. Perhaps for this reason, Ivo has always had an avid interest in sports; he played soccer for the top Czechoslovak soccer junior team, Sparta Prague, in addition to tennis and ice hockey; he continues to be an active tennis player and downhill skier today. At his longtime workplace, the Institute of Chemical Process Fundamentals (ICPF) of the Academy of Sciences, he and several colleagues have regularly played soccer every Wednesday afternoon. Ivo’s father was also an excellent chess player, as was Ivo himself, who competed as a junior at the national level. Nonetheless, we recall Ivo telling the story that his father regularly won chess matches against him well into his 80’s. Both Ivo’s parents lived to a ripe old age, and hopefully their longevity genes have been passed on to him. Ivo studied at Charles University in theoretical physics, graduating with his Diploma (the equivalent of an MSc in North America) in 1968. He received his RNDr. at Charles in 1972 and his PhD in physical chemistry in 1974 at the Academy of Sciences in Prague at the ICPF under the supervision of Tomáš Boublík, a long-time collaborator and colleague. He received his DSc in 1989 in chemical physics, also from the Academy of Sciences. After the velvet revolution, he began teaching at his Alma Mater, in the Faculty of Mathematics and Physics, and was awarded a prestigious Professorship in Theoretical Physics from Charles University in 2001. Ivo’s first job was at the ICPF in 1974, which was headed at the time by Eduard Hála, a famous Czech thermodynamicist. He worked in the group of Professor Boublík, and he still holds a part-time appointment at the Institute. He rose through the ranks, becoming a Distinguished Research Scientist in 1989. He started collaborating with the department of physics of J. E. Purkinje University in 1997, and joined the university as a Professor of Physics in 2004. Since that time, he has been more and more involved in university and scientific administrative activities. In addition to chairing the Chemistry Department and the Internal Grant Agency of the Faculty, he also concurrently chaired the Department of Informatics at Purkinje for two years; and for the period 2006-2009 he was the first Chair of the Academic Senate for the newly established Faculty of Science. He currently chairs the evaluation panel in Chemical Physics and Physical Chemistry of the Czech National Science Foundation (Grant Agency of the Czech Republic). Bill first met Ivo in the summer of 1977 at the Gordon Conference on Liquids, during the time when Ivo was beginning a postdoctoral half-year with Tom Leland at Rice University in Houston, Texas. Bill was then spending a sabbatical leave with Doug Henderson and John Barker, famous pioneers of modern molecular theories of liquids, at the IBM Research Lab in San Jose, California, and Ivo took the opportunity that fall to visit all three colleagues in San Jose. During that visit he spent a weekend with Bill and one of his IBM colleagues and their families at a rented cottage in Lake Tahoe. While all the adults took the opportunity to investigate the casinos in nearby Reno, Nevada, Ivo and Bill remained to babysit the 5 children. They consumed several bottles of beer and had a great scientific discussion, laying the groundwork for Bill’s first visit to Ivo in Prague in 1978. Since that time, Ivo and Bill have been close friends and collaborators, being co-authors of more than 35 journal papers up to the present time. Horst met Ivo for the first time in 1979 at a small GDR (the former East Germany) – Czechoslovak workshop held in Selin, a Baltic Sea resort in the GDR. Ivo and Horst came in touch because they were the only people at the meeting interested in the statistical mechanics of liquids. In the ensuing years they found many common scientific and personal interests and a close long-term collaboration and friendship developed. In the fall of 1984, Horst visited Ivo at the ICPF for 6 months. This has been followed by numerous mutual research visits of both collaborators in Prague/Usti and in Leipzig, continuing until the present time. They have been co-authors of 8 joint journal papers. Substantial contributions to their research projects were provided by Matthias Kettler, a former PhD student of Horst at the University of Leipzig. Standa started mutual collaboration with Ivo in the late 1970’s when they met at the thermodynamic seminar at the ICPF. Standa had just finished his PhD at the Prague Institute of Chemical Technology and was starting his teaching career at the Department of Physical Chemistry there. This first contact has led to more than 30 years of fruitful cooperation up to the present time, involving the joint authorship of 13 papers. Ivo has always been interested in both theoretical research and molecular-level simulation techniques in the statistical mechanics of fluids; he prefers to avoid the beaten paths and rather to develop new approaches and ideas. With a strong physics background and being surrounded in his workplace by chemists and chemical engineers, he has come to understand the importance of basic research for applications, and the primary application domain of his research has thus been fluids of chemical engineering interest. Ivo made his initial professional mark in the late 1970s and 1980s by pioneering work, both theoretical and computational, on fluids made up of hard-body objects of different shapes. These activities have been referred to as “the Prague school”, and some of the papers have become citation classics [1,2]. The analytic equations of state that he and Boublík developed for hard-body fluids (e.g., the Boublík-Nezbeda equation of state) serve as reference fluid equations of state for various perturbed equations of state of real fluids. In the 1980s, he developed, along with Bill, the RAM (Reference Average Mayer-function) perturbation theory [3,4], perhaps the best available and most versatile perturbation theory for molecular non-associating fluids [5-7]. In the mid-1980’s, Ivo and Bill developed a simple model of associating fluids [8]) referred to as the “Smith-Nezbeda” model in one of M. Wertheim’s papers. Ivo and J. Kolafa later extended the model to a more elaborate version [9] which, in combination with Wertheim’s thermodynamic perturbation theory, forms a basis for the very successful Statistical Associating Fluid Theory (SAFT) subsequently developed by K. Gubbins and his collaborators and now routinely used by chemical engineers for various applications and as a component of chemical process simulation software packages. He continued to develop and apply theoretical results to chemical engineering problems, and in 1994 he developed, along with J. Kolafa, a non-empirical, molecular-based equation of state for Lennard-Jones fluids, the most accurate equation for this class of fluids available to date [10]. He did significant research on a general mathematical formulation of the global phase behavior of binary fluid mixtures in the late 1990’s (e.g., [11-13]). Ivo began to concentrate more and more on computer simulation methodology, beginning in the late 1980’s and continuing this emphasis to the present day. In fact, his Monte Carlo simulations in 1973 were apparently the very first molecular simulations carried out in the entire Soviet block of countries, and one of the first in the world on systems with orientation-dependent interactions. His contributions range from the fluctuation particle method for determining the chemical potential [14] and its implementation for Gibbs Ensemble simulations [15,16], to the very recent development of a new multi-particle-move Monte Carlo method [17,18]. He collaborated with Bill and others on the development and implementation of the reaction ensemble simulation method [19-22]). Ivo’s main activity since the 1990’s has been in the modeling of polar and associating fluids, with special focus on water [23-25]. He has developed a new theoretical approach for perturbation theories encompassing all fluids, regardless of the details of the underlying intermolecular interactions [26-32]. This approach, based on fundamental-level approximations that are aimed at capturing the essence of the interactions at short separation distances, promises to provide a simplified and useful approach for calculating the thermodynamic properties of complex fluids and their mixtures. This work has been recently summarized in an invited article written for Molecular Physics [33]. In addition to his work in the behavior of bulk fluids and mixtures, Ivo has also extended his interests to fluids in confinement [34,35] and, quite recently, to the phenomenon of percolation [36] in fluids for which he has already achieved important results on non-universality [37]. Ivo has supervised multiple graduate students and postdoctoral fellows through the years, many of whom have gone on to successful research careers. He has also collaborated with many colleagues, both in the Czech Republic and around the world, including his previous students and postdoctoral fellows. He has spent significant periods of time as a Visiting Professor at universities overseas: 2 years in the US (Rice University, Houston; University of Tennessee, Knoxville; University of Oklahoma in Norman), and altogether about 5 years with Bill in Canada, first at the University of Guelph, and since 2004 at the University of Ontario Institute of Technology in Oshawa. Ivo has published more than 180 papers in international journals, which have achieved over 3000 citations, and he has an H-index of 30, one of the highest in the entire Czech physics community. His contributions to the development of molecular theories of fluids have also been acknowledged by several prestigious awards and nominations. He twice received the national award of the Board of Chemistry of the Academy of Sciences, and in 1980 he was awarded the Prize of the Academy of Sciences, jointly with Tomáš Boublík. In 2004, he was the sole nominee of the Czech Republic for the prestigious Wolf Foundation Prize in chemistry, “in recognition of his pioneering work in the theoretical modeling of complex fluids, and for his outstanding contributions to understanding the behaviour of liquids based on molecular principles”. Ivo originated and continues to coordinate the extremely successful Liblice Conference on the Statistical Mechanics of Liquids. The series was initiated in 1983 on a modest scale, and meetings have been held every 4 years since 1986. They have grown into large international gatherings with around 140 participants from all over the world. The name of the meeting series is derived from the site where the first meeting was held, at the stately manor house called “Liblice”, the official congress center of the Czechoslovak Academy of Sciences at the time. The first three conferences were officially organized under the auspices of the Chemical Physics Section of the Czechoslovak Chemical Society, and subsequent meetings have been organized jointly by the Academy of Sciences of the Czech Republic and Cornell University, represented by Ivo Nezbeda and Keith Gubbins, respectively. Also, as a leading figure in the Czech liquid matter community and a tireless organizer, Ivo regularly organizes annual Czech workshops on liquid matter, often involving a small number of invited foreign speakers. These meetings provide an ideal opportunity for students, junior researchers and more senior scientists to meet together, exchange ideas and keep abreast of the latest developments in the field (and to enjoy the Czech tradition of performing unofficial experiments on liquid matter involving ethanol!) Ivo has 2 lovely daughters, Lenka and Šárka, who will celebrate their 40th and 30th birthdays around the same time as Ivo’s 65th. He also has 3 grandsons, 2 of whom are shown in the photo below (the 3rd was born recently this year). He tries to spend as much time with them as possible, in particular at his 200-year old farm house, located in a small village about 90 km south of Prague. With its internet connection, this is also a wonderful venue for doing his research in a quiet setting. Ivo has no intention of retiring, and we expect that he will continue to be actively engaged both in scientific research and its politics in the statistical mechanics of fluids for years to come. We look forward to his continuing contributions. References: [1] Boublík T., Nezbeda I.: P-V-T behaviour of hard body fluids. Theory and experiment. Collect. Czech. Chem. Commun. 51, 2301-2432 (1986). [2] Boublík T., Nezbeda I.: Equation of state for hard dumb-bells. Chem. Phys. Lett. 46, 315-316 (1977). [3] Smith W. R., Nezbeda I., Melnyk T. W., Fitts D. D.: Reference system selection and the average Mayer-function perturbation theory for molecular fluids. Faraday Discussion Chem. Soc. 66, 130-137 (1978). [4] Smith W. R., Nezbeda I.: The reference average Mayer-function (RAM) perturbation theory for molecular fluids. In Molecular-Based Study of Fluids (Eds. Haile, J. and Mansoori, G. A.). Adv. Chem. Ser. 204, 235-279 (Am. Chem. Soc., Washington, D. C. 1983). [5] Nezbeda I., Smith W. R.: Equation of state of site-interaction fluids from the site-site correlation function. J. Chem. Phys. 75, 4060-4063 (1981). [6] Nezbeda I., Smith W. R.: The site-site correlation functions of molecular fluids. I. Computation via zeroth-order perturbation theory. Mol. Phys. 45, 681-694 (1982). [7] Nezbeda I., Smith W. R., Labík S.: Perturbation theory for the Lennard-Jones diatomic fluid. II. Thermodynamic and quasithermodynamic properties. J. Chem. Phys. 81, 935-943 (1984). [8] Smith W. R., Nezbeda I.: A simple model for associated fluids. J. Chem. Phys. 81, 3694-3699 (1984). [9] Kolafa J., Nezbeda I.: Monte Carlo simulations on primitive models of water and methanol. Mol. Phys. 61, 161-175 (1987). [10] Kolafa J., Nezbeda I.: The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state. Fluid Phase Equilib. 100, 1-34 (1994). [11] Nezbeda I., Kolafa J., Smith W. R.: On global phase diagrams of binary mixtures. I. Systematic basis for describing types of phase equilibrium phenomena. J. Chem. Soc. Faraday Trans. 93, 3073-3080 (1997). [12] Kolafa J., Nezbeda I., Pavlíček J., Smith W. R.: Global phase diagrams of model and real binary fluid mixtures. Part II. Non-Lorentz-Berthelot mixture of attractive hard spheres. Phys. Chem. Chem. Phys. 1, 4233-4240 (1999). [13] Nezbeda I., Kolafa J., Smith W. R.: Molecular theory of phase equilibria in model and real associated mixtures: III. Binary solutions of inert gases and n-alkanes in ammonia and methanol. Fluid Phase Equilib. 130, 133-156 (1997). [14] Nezbeda I., Kolafa J.: A new version of the insertion particle method for determining the chemical potential by Monte Carlo simulation. Mol. Simul. 5, 391-403 (1991). [15] Strnad M., Nezbeda I.: An extended Gibbs ensemble. Mol. Simul. 22, 193-198 (1999). [16] Strnad M., Nezbeda I.: Parallelized sampling of the Gibbs ensemble. Mol. Phys. 98, 1887 (2000). [17] Moučka F., Rouha M., Nezbeda I.: Efficient multi-particle sampling in Monte Carlo simulations on fluids: Application to polarizable models. J. Chem. Phys. 126, 224106-13 (2007). [18] Moučka F., Nezbeda I.: Multi-particle sampling in Monte Carlo simulations on fluids: Efficiency and extended implementations. Mol. Simul. 35, 660-672 (2009). [19] Lísal M., Nezbeda I., Smith W. R.: The reaction ensemble method for the computer simulation of chemical and phase equilibria. II. The Br2+Cl2+BrCl system. J. Chem. Phys. 110, 8597-8604 (1999). [20] Lísal M., Smith W. R., Nezbeda I.: The accurate computer simulation of phase equilibrium for complex fluid mixtures. Application to binaries involving isobutene, methanol, methyl tert-butyl ether, and n-butane. J. Phys. Chem. B 103, 10496-10505 (1999). [21] Nezbeda I., Slovak J.: A family of primitive models of water: three- four-, and five-site models. Mol. Phys. 90, 353-372 (1997). [22] Lísal M., Smith W. R., Nezbeda I.: Molecular simulation of multicomponent reaction and phase equilibria in MTBE ternary system. AIChE J. 46, 866-875 (2000). [23] Nezbeda I.: Simple short-ranged models of water and their application. A review. J. Mol. Liquids 73,74, 317-336 (1997). [24] Vlček L., Nezbeda I.: From realistic to primitive models: a primitive model of methanol. Mol. Phys. 101, 2987-2996 (2003). [25] Vlček L., Nezbeda I.: From realistic to simple models of associating fluids. II. Primitive models of ammonia, ethanol, and models of water revisited. Mol. Phys. 102, 385-497 (2004). [26] Nezbeda I., Kolafa J.: Effect of short- and long-range forces on the structure of water: temperature and density dependence. Mol. Phys. 97, 1105-1116 (1999). [27] Kolafa J., Nezbeda I.: Effect of short- and long-range forces on the structure of water. II. Orientational ordering and the dielectric constant. Mol. Phys. 98, 1505-1520 (2000). [28] Nezbeda I., Lísal M.: Effect of short and long range forces on the thermodynamic properties of water. A simple short range reference system. Mol. Phys. 99, 291-300 (2001). [29] Kolafa J., Nezbeda I., Lísal M.: Effect of short- and long-range forces on the properties of fluids. III. Dipolar and quadrupolar fluids. Mol. Phys. 99, 1751-1764 (2001). [30] Kettler M., Nezbeda I., Chialvo A. A., Cummings P. T.: Effect of the range of interactions on the properties of fluids. Phase equilibria in pure carbon dioxide, acetone, methanol, and water. J. Phys. Chem. B 106, 7537-7546 (2002). [31] Chialvo A. A., Kettler M., Nezbeda I.: Effect of the range of interactions on the properties of fluids. Part II. Structure and phase behavior of acetonitrile, hydrogen fluoride, and formic acid. J. Phys. Chem. B 109, 9736-9750 (2005). [32] Nezbeda I.: Role of the range of intermolecular interactions in fluids. Curr. Opin. Colloid Interface Sci. 9, 107-111 (2004). [33] Nezbeda I.: Towards a unified view of fluids. Mol. Phys. 103, 59-76 (2005). [34] Predota M., Nezbeda I.: Hydrophobic hydration at the level of primitive models. Mol. Phys. 96, 1237-1248 (1999). [35] Predota M., Nezbeda I., Cummings P. T.: Hydrophobic hydration at the level of primitive models. II. Large solutes and water restructuring. Mol. Phys. 100, 2189-2200 (2002). [36] Škvor J., Nezbeda I., Brovchenko I., Oleinikova A.: Percolation transition in fluids: Scaling behavior of the spanning probability functions. Phys. Rev. Lett. 99, 127801-4 (2007). [37] Škvor J., Nezbeda I.: Percolation threshold parameters of fluids. Phys. Rev. E 79, 041141-7 (2009). Stanislav Labík Professor Institute of Physical Chemistry Prague Institute of Chemical Technology Technická 5 166 28 Prague, Czech Republic William R. Smith Associate Provost, Research, and Dean of Science University of Ontario Institute of Technology 2000 Simcoe Street North Oshawa, Ontario, Canada, L1H 7K4 Horst L. Voertler Privatdozent, Speaker of the MDC Research Group Institute of Theoretical Physics University of Leipzig Vor dem Hospitaltore 1 04103 Leipzig, Germany Thu, 10 Jun 2010 8:00:00 +0100 http://cccc.uochb.cas.cz//virtual_issues/nezbeda/ http://cccc.uochb.cas.cz//virtual_issues/nezbeda/