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RNDr. Zdeněk Havlas, DrSc. 60th Birthday - Foreword


Zdeněk Havlas
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 Kouteck√Ĺ, 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.