Professor Ramon Carbo-Dorca i Carre.

vi

Dedication

Ramon Carbo-Dorca i Carre

1. The call of quantum

Ramon Carbo-Dorca i Carre was born in Girona in

October 1940, on a wet, stormy day. The house of his birth,

which still exists today, although much changed, stands on

one of the city’s most emblematic squares, Independence

Square, and on the day of his birth there was serious

flooding. He himself has always felt that this singular

circumstance was to mark his life. It may have caused him

to move towards Physical Chemistry—a cutting-edge

discipline—within the avant-garde field of Quantum

Chemistry.

He first studied in Girona; yet it can be said that his

chemical training was gained at the Institut Quımic de

Sarria (IQS), between 1954 and 1964. It was at this

prestigious center that he began his research work under

Prof. J. Molina’s supervision. In 1968, he read his doctoral

thesis in Chemical Engineering, entitled Estudi teoric de la

quimisorcio (Theroretical Study of Chemisorption) [1],

which presented a model for heterogeneous catalysis.

He then left for Alberta (Canada), where he continued his

studies in Quantum Chemistry, a science that at least in

Spain, was beginning to takeoff at that time (1960s). He

had already worked at the CNRS Centre de Mecanique

Ondulatoire Appliquee in Paris. His research concerned

development of the foundations of quantum theory and he

was interested in excited molecular states. He went on to

obtain a degree in Chemical Sciences from the University

of Barcelona (1970) and a doctorate in the same field from

the Autonomous University of Barcelona (UAB), in 1974.

This second PhD thesis was directed by Dr Serafın Fraga,

whom he had known in Canada. A further stay in Canada

(1977–1978), after a period of work at the University of

Pisa’s Quantum Chemistry Laboratory, enabled him to

work along with Dr Huzinaga.

2. The fortunate traveller

Ramon Carbo-Dorca has always fondly remembered

these stays abroad, in addition to those in Tromsoe (Norway,

1978 and 1980), Minneapolis (USA, 1992), Saskatoon

(Canada, 1994), Tokyo (Japan, 1995, 1997 and 2004),

0166-1280/$ - see front matter

doi:10.1016/j.theochem.2005.03.045

Hyderabad (India, 1998–1999) and Brussels (2004–2005).

He also has fond memories of all those who worked with

him and helped to deepen his knowledge of science. The

result of his earlier trips was consolidation, under his

leadership, of the Quantum Chemistry Section of the IQS

Department of Organic Chemistry, while teaching at the

IQS itself (from 1964) and at the UAB Faculty of Medicine.

The outcome of his later trips was a scientific legacy which

is the pride of our country.

In this later period, he laid the foundations for new

approaches to perturbation theory, developed a general

theory of the self-consistent field and began studies of

structure–activity relationships. In the latter, he succeeded

in establishing the vital theoretical foundations and

contributed to establishment of the relationships underlying

QSAR (Quantitative Structure–Activity Relationships). His

first work in the discipline of Molecular Quantum Similarity

dates from 1980. In fact, his article How similar is a

molecule to another? [2] published in the International

Journal of Quantum Chemistry in 1980, established him as

one of the founders of modern molecular similarity. This

article has been cited more than 300 times.

Since then, Carbo-Dorca has continued to work on

mathematical aspects of Quantum Chemistry and has further

explored perturbation theory [3] and configuration inter-

action methods. In recent times, his work has involved

attempts to introduce a vector model of time, [4] which he has

been considering for quite some time now. Non-stop research

activity, as described above; a consistent flow of publications

in the most prestigious journals; such high citation rates for

all his work; all these factors have placed the name of Ramon

Carbo-Dorca among the ‘Highly cited scientists’ on the

Essential Science Indicators of the Institute for Scientific

Information’s Web of Knowledge. Molecular similarity

occupies a central position in much of this work [5]. It is not

surprising that a similarity index bears his name [6].

3. Girona revisited

In the meantime, Prof. Carbo-Dorca returned to Girona

as a teacher in 1985–1986. There, he completed his theories

on the electronic density [7] and on the geometry

of molecular similarity [8]. Finally, he joined the

University of Girona as a full professor in 1992. Shortly

Journal of Molecular Structure: THEOCHEM 727 (2005) vi–ix

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Dedicationviii

afterwards, in 1993, he was awarded the Narcıs Monturiol

medal by the Government of Catalonia for his contribution

to science.

Ramon Carbo-Dorca has successfully combined an

extremely productive scientific career (more than 250

articles in prestigious journals) and his work as an author

of educational material such as textbooks on linear algebra

and self-consistent field theory, A General SCF Theory [9],

and many articles of an educational nature [10], with great

qualities of scientific leadership and endeavours in huma-

nities, in literature—especially poetry, and also prose. A firm

believer in the need for a merging of science and art, he has

also organised, alongside other prestigious scientists, general

seminars on science in his home city [11]. It is to be hoped

that the unpublished works pertaining to the literary side of

Ramon Carbo-Dorca will, some day, see the light of day.

Back in 1975, Dr Carbo-Dorca was the instigator of the

annual meetings of Catalan Quantum Chemistry research-

ers, with the objective of encouraging presentation of

original work and enabling young researchers to bring their

ideas to a broader scientific audience. These meetings were

the seed of the present-day Theoretical Chemistry Group of

Catalonia, a thematic network funded by the Government of

Catalonia and initially coordinated by Dr Carbo-Dorca. He

who took responsibility for organisation in 1981 of the

Coloquio Internacional de Quımicos Cuanticos de Expre-

sion Latina (International Colloquium of Quantum

Chemists of Latin Expression), described in one of the

volumes of Current Aspects of Quantum Chemistry, which

he edited. He also contributed to creation of the Girona

Seminars on Molecular Similarity in 1993. These are now

held every two years, and are the basis of the Advances in

Molecular Similarity series.

4. The legacy: research which sees clearly

All this has been possible because Ramon Carbo-Dorca

succeeded in imbuing the University of Girona (UdG) with a

sense of enthusiasm for promotion of Quantum Chemistry.

His great work capacity, persuasive powers and self-

confidence, all played an essential role in the establishment

within the UdG of the Computational Chemistry Laboratory,

which in 1993 became the Institute of Computational

Chemistry (IQC). Not only has the IQC brought together

scholars in this field, helped to find resources, made

contributions to high-quality journals and led to numerous

doctoral theses, it has also contributed to the University’s

growing reputation and led to visits by many prestigious

scientists from abroad, for example, K. Morokuma (USA), G.

Frenking (Germany), J. Robles (Mexico), C. Bunge (Mexico),

R. Ponec (Czech Republic) and P.G. Mezey (Canada), D.L.

Cooper (UK), O. Gropen† (Norway), among others.

† Our friend unfortunately passed away in February 2005.

Ramon Carbo-Dorca was, until 2004, the director and

driving force behind the Institute. Under his leadership, the

IQC’s research has made it a point of reference in the world

of Quantum Chemistry. Of course, the IQC has changed

over the course of the years and its researchers have

embarked on their own research paths; this only serves to

highlight even further the value of the original founding

spirit, which sought to establish collaborative work with

other groups, at the national and international level and

which achieved funding resources for cutting-edge projects

in theoretical chemistry and its applications, projects which

today lie in the realms of drug design, bioinorganic catalysis

and nanoscience.

These areas are part of this great legacy: applications of

ab initio and density-functional methods, [12] work on the

topology of electronic density of macromolecules, [13]

studies of metal–metal bonding, [14] numerous applications

of QSAR to molecular properties (such as chirality), [15] to

the solvation effect, [16] to biological activity (inhibitor

character, toxicity, etc.) [17], accurate approximations to a

full CI wavefunction [18], mathematical treatments [19] and

programming [20], fuzzy sets [21], construction of fitted

electronic density functions [22], theoretical paradoxes and

conjectures [23], N-dimensional spaces [24] and so on. The

articles cited merely provide a sample of the enormous

productivity of Ramon Carbo-Dorca and the range of those

who have worked with him.

References

[1] J. Molina, R. Carbo, Afinidad 22 (1965) 101A; R. Carbo, J. Molina,

Ann. R. Soc. Esp. Quım. Fıs. 61 (1965) 1169.

[2] R. Carbo, L. Leyda, M. Arnau, How similar is a molecule to another?

An electron density measure of similarity between two molecular

structures, Intl J. Quantum Chem. 17 (1980) 1185.

[3] R. Carbo, E. Besalu, Nested summations symbols and perturbation

theory, J. Math. Chem. 13 (1993) 331.

[4] R. Carbo-Dorca, Inward matrix product algebra and calculus as tool to

construct space-time frames of arbitrary dimensions, J. Math. Chem.

30 (2001) 978–991; And, more general in nature: El temps i la

humanitat, in El temps fısic, Llibres a l’abast, Eds. 62, 380 (2003)

107–126.

[5] L. Amat, R. Carbo-Dorca, R. Ponec, Molecular quantum similarity as

an alternative to log P values in QSAR studies, J. Comput. Chem. 19

(14) (1998) 1575–1583.

[6] Anoverview of the field may be found in E. Besalu, X. Girones, L. Amat,

R. Carbo-Dorca, Molecular quantum similarity and the fundaments of

QSAR, Acc. Chem. Res. 35 (2002) 289–295; andalso in E. Besalu,

R. Carbo, J. Mestres, M. Sola, Foundations and recent developments of

quantum molecular similarity, Top. Curr. Chem. 173 (1995) 31; orin

R. Carbo-Dorca, E. Besalu, A general survey of molecular quantum

similarity, Huzinaga symposium, Fukuoka J. Mol. Struct. (Theochem)

451 (1998) 11–23; Hehas also published in Catalan, for example

L. Amat, X. Fradera, R. Carbo, Sobre els mapes de Semblanca Quantica

Molecular, Scientia Gerundensis 22 (1996) 97–107.

[7] L. Amat, R. Carbo-Dorca, Quantum similarity measures under atomic

shell approximation. First order density fitting using elementary

Jacobi rotations, J. Comput. Chem. 18 (1997) 2023–2029.

Dedication ix

[8] R. Carbo, E. Besalu, B. Calabuig, L. Vera, Molecular quantum

similarity: theoretical framework, ordering principles and visualisa-

tion techniques, Adv. Quantum Chem. 25 (1994) 255.

[9] R. Carbo, A General SCF Theory, Lecture Notes in Chemistry, vol. 5,

Springer, Berlin, 1978.

[10] Forexample R. Carbo, A. Ginebreda, Interstellar chemistry, J. Chem.

Edu. 62 (1985) 832; R. Carbo, La Tabla periodica de los elementos

quımicos en el ciberespacio, Ciencia y Tecnologıa, p.8, La

Vanguardia, 4 April, 1992.

[11] R. Carbo-Dorca (Ed.), Ciencia i pensament: que essr la ciencia,

Humanitats 9, Servei de Publicacions de la Universitat de Girona,

Girona, 2000 pp. 7–101; R. Carbo (Ed.), Origen i destı de l’home,

Humanitats 13, Servei de Publicacions de la Universitat de Girona,

Girona, 2001.

[12] M. Sola, J. Mestres, R. Carbo, M. Duran, A comparative analysis by

means of Quantum Molecular Similarity Measures of density

distributions derived from conventional ab initio and density

functional methods, J. Chem. Phys. 104 (1996) 636–647.

[13] X. Girones, R. Carbo-Dorca, P.G. Mezey, Application of promolecular

ASA densities to graphical representation of density functions

of macromolecular systems, J. Mol. Graphics Model. 19 (3/4) (2001)

3–19.

[14] R. Ponec, G. Yuzhakov, R. Carbo-Dorca, Chemical structures from

the analysis of domain-averages Fermi holes: multiple metal–metal

bonding in transition metal compounds, J. Comput. Chem. 24 (2003)

1829–1838.

[15] P.G. Mezey, R. Ponec, L. Amat, R. Carbo-Dorca, Quantum similarity

approach to the characterization of molecular chirality, Enantiomers 4

(1999) 371–378.

[16] J. Mestres, M. Sola, R. Carbo, F.J. Luque, M. Orozco, Effect of

solvation on the charge distribution of a series of anionic, neutral and

cationic species. A quantum molecular similarity study, J. Phys.

Chem. 100 (1996) 606–610.

[17] R. Carbo-Dorca, L. Amat, E. Besalu, X. Girones, D. Robert, Quantum

molecular similarity: theory and applications to the evaluation of

molecular properties, biological activity and toxicity, Mathematical

and Computational Chemistry: Fundamentals of Molecular Simi-

larity, Kluwer Academic/Plenum Publishers, Amsterdam, 2001.

pp. 187–320.

[18] R. Carbo-Dorca, E. Besalu, A procedure to obtain an accurate

approximation to a full CI wavefunction, J. Math. Chem. 20 (1996)

263–271.

[19] R. Carbo, E. Besalu, Many center AO integral evaluation using

Cartesian exponential type orbitals (CETO’s), Adv. Quantum Chem.

24 (1992) 115.

[20] E. Besalu, R. Carbo, Definition of quantum chemical applications of

nested summation symbols and logical Kronecker deltas: pedagogical

artificial intelligence devices for formulae writing. Sequential

programming and automatic parallel implementation, J. Math.

Chem. 18 (1995) 37–72.

[21] R. Carbo, Fuzzy set theory and quantum chemistry, Scientia

Gerundensis 13 (1987) 177.

[22] L. Amat, R. Carbo-Dorca, Fitted electronic density functions from

H to Rn for use in similarity measures: cis-diammindichloropla-

tinum (II) complex as an application example, J. Comput. Chem.

20 (1999) 911–920; L. Amat, R. Carbo-Dorca, Molecular

electronic density fitting using elementary Jacoby rotations under

atomic shell approximation (ASA), J. Chem. Inf. Comput. Chem.

Sci. 40 (2000) 1188–1198.

[23] R. Carbo, E. Besalu, Mendeleev conjecture as a consequence of

Mendeleev postulates, Afinidad 53 (1996) 77–79; R. Carbo-Dorca, A

discussion on an apparent MO theory paradox, J. Math. Chem. 27

(2000) 35–41.

[24] R. Carbo-Dorca, Heisenberg’s relations in discrete

N-dimensional parameterized metric vector spaces, J. Math. Chem.

36 (2004) 41–54.

Joan Miro*

Department of Chemistry,

Institute of Computational Chemistry,

University of Girona, Campus de Montilivi,

17071 Girona, Catalonia, Spain

E-mail address: joan.miro@udg.es

Available online 29 June 2005

* Tel.: C34 972 418 364; fax: C34 972 418 365.