Pavel Hobza

The career path of the most cited scientist living in the Czech Republic, Pavel Hobza, might have commenced dozens of years ago in the Olomouc Teaching Hospital pharmacy, established by his father. The small boy, fascinated by its odour of drugs and ointments, liked to borrow his father’s white coat. His idea to become a pharmacist too was not appreciated at home, however, but Chemistry seemed not a long way off. Hobza’s decision was also largely influenced by his Chemistry teacher then, at the Olomouc secondary school.

Since the talented student was not too keen on practical chemistry, his choice fell on the Faculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, but he changed his study programme in the third year. Then Rudolf Zahradník, who later became President of the Academy of Sciences of the Czech Republic, had a key role in Hobza’s professional life. As his tutor, he suggested a theme for his dissertation – noncovalent interactions. Time has proven what an extraordinarily lucky hand he had, because Professor Hobza has been involved in this field from the 1970s until today. “This is what I keep telling my students, it is essential to find your own theme. Your choice must be must have a timeless perspective, as Rudolf Zahradník was truly visionary in my case. In the very beginning, barely anyone knew anything about the object of our study. We had to study theory first and then we could begin with small applications,” said Hobza, describing the first steps in his career. The success was made by the discovery of so-called improper hydrogen bonding, due to which science textbooks had to be rewritten. It had been assumed that no new knowledge was possible in the field of hydrogen bonding. The breakthrough work, co-authored by Zdeněk Havlas, was published in 2000. “Our work was defying all known formulas. So you need to be lucky enough to find and discover something new, and then you also need a lot of energy to be able to bring your project to an end and persuade the academic community. You must firmly believe that your work is meaningful,” said Hobza, who received the most important Czech award for science, Czech Mind in 2008.

He and his team are located mainly at the Institute of Organic Chemistry and Biochemistry, the Academy of Sciences of the Czech Republic, Prague. Most recently, he has been focussed on designing new drugs in silico. Without the white coat, but with the help of supercomputers, he can model the interaction between the drug and the receptor, increasing its efficiency by various molecular modifications. One of the most important computational chemists worldwide, Hobza’s findings are published in prestigious scientific journals. He is the author of more than 500 works, with over 28,000 citations; h-index 91. In 2014, he was one of the two Czech scientists on the list of the most-cited scientists in the world according to the database of the Web of Science.

In addition, Professor Hobza is an academic pillar of the Department of Physical Chemistry at the Faculty of Science, Palacký University Olomouc, and the Olomouc-based Regional Centre of Advanced Technologies and Materials. He has been introducing top Czech scientists to Olomouc students in the lecture course Contemporary Chemistry for ten years. His invitation has been accepted, for example, by presidents of the Academy of Sciences of the Czech Republic; and in 2015, the Czech Mind laureates.

Professor Hobza has been a keen populariser of science and a supporter of young scientists especially. He claims that scientists are bound to show the public that science is thrilling and beautiful. He is a member of the Scientific Board of the Neuron Fund for Support of Science, a guarantor for Chemistry. He highly esteems the benefactors who support science by means of this foundation.

In his leisure time, he likes to go with his family to their cottage, where he dedicates intensive time to catching the trout. He and his wife Pavla have a son, Pavel, and a daughter, Martina, and four grandchildren, Pavel, Dan, Antonín, and Mikuláš. They cherish the time spent with their grandchildren as some of the best moments in life.


Science is obviously your passion. Why does it fascinate you so much?

Science is an adventure in knowledge. It is a creative activity that rewards you with marvellous satisfaction from the work you’ve done – especially if you manage to discover something really new.

What would you still like to achieve?

You’re asking as if I was about to end my work. No way! I’m looking forward to further major discoveries. I’m glad to see that a few projects looks promising…

Can you remember what your first published work was?

Of course. Everything that happens for the first time is remembered. And the first publication is something like your first love.

What or who could you not be without in your professional life?

Professional life is very closely connected with personal life. There were quite a few important colleagues who stepped into my professional life and influenced my career. I am truly happy that my personal life is different: I have been happily married for more than 40 years to my wife Pavla. She has had a huge and beneficial influence upon me.

Curriculum vitae

Pavel HOBZA (b. October 21, 1946 in Přerov, Czech Republic)

Address: Institute of Organic Chemistry and Biochemistry , Academy of Sciences of the Czech Republic, CZ-166 10 Prague 6, Czech Republic; Tel.: (+420 )220 410 311, e-mail:
Professor in Physical Chemistry, Charles University, Prague, Czech Republic
Professor in Physical Chemistry, Palacký University, Olomouc, Czech Republic

Education and Training

  • Faculty of Technical and Nuclear Physics, Czech Technical University, Prague, Chemistry (M.Sc.)
  • Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, CSc. (Ph.D.)


  • 1973,1986 – Institute of Hygiene and Epidemiology
  • 1979,1982 – Postdoctoral Fellow at the Université de Montréal, Canada
  • 1984,1986 – Visiting Professor at the Université de Montréal, Canada
  • 1986,1987, 1988,1989, 1990 – Research Associate at Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany and Technische Universität München, Germany
  • 1990–1991 – DFG-visiting professor, Technische Universität München, Germany
  • 1991–2003 – J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Prague
  • 2000–2004 – Research Centre for Complex Molecular Systems and Biomolecules, Head
  • 2005–2011 – Research Centre for Biomolecules and Complex Molecular Systems, Head
  • 2012–present – Centre of Excellency: Controlling the Structure and Function of Biomolecules at the Molecular Level, Head
  • 2002–present – Professor of Physical Chemistry, Charles University, Prague
  • 2005–present – Research Centre for Biomolecules and Complex Molecular Systems, Head
  • 2003–present – Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Prague, Department of Molecular Modelling, Head
  • 2005–present – Professor of Physical Chemistry, Palacký University, Olomouc

Awards and Honours

  • D.Sc. from the Institute of Chemical Technology, Prague (1988)
  • Prize of the Czech Literary Fund (1981, 1989)
  • Deutsche Forschung Gemeinschaft Gastprofessor, Technische Universität München (1992)
  • Czech Learned Society (1996), Fellow
  • European Academy of Arts, Sciences and Humanities (2000), Member
  • Prize of the Ministry of Education of the Czech Republic (2000)
  • Prize of the Academy of Sciences of the Czech Republic (2003)
  • The Royal Society of Chemistry (2005), Fellow
  • The Photon Science Institute, University of Manchester (2006), Fellow
  • Distinguished Chair, Institute of Organic Chemistry and Biochemistry (2007)
  • Praemium Academiae, Academy of Sciences of the Czech Republic (2007)
  • Česká hlava (Czech Mind), Government of the Czech Republic(2008)
  • World Class University Professor, Postech University, Pohang, Korea (2009)
  • Doctor Honoris Causa (Dr.h.c.), Institute of Chemical Technology, Prague, 2012
  • According Thomson Reuters, ranked among the top 1% of researchers for most cited documents, in the field of Chemistry, 2014

Field of Scholarly Interest

Quantum chemistry and computational chemistry, noncovalent interactions, structure and dynamics of molecular and biomolecular clusters and biomolecules, hydrogen bonding and improper, blue-shifting hydrogen bonding, halogen and σ-hole bonding, in silico drug design


499 papers in peer-reviewed journals

3 books (P. Hobza, R. Zahradník: Weak Intermolecular Interactions in Chemistry and Biology, Academia Prague and Elsevier, Amsterdam, 1980; P. Hobza, R. Zahradník: Intermolecular Complexes, Academia, Prague, Elsevier, Amsterdam and Mir, Moscow; P. Hobza, K. Müller-Dethlefs: Non-Covalent Interactions, RSC Publishing, Cambridge, 2010)

Citation index

The total number of citations (ICI) as of December, 2014 is more than 28 000; Hirsch index of 91.

Thesis adviser

Hobza has directed altogether 26 PhD students, 10 Master’s students and 8 postdoctoral fellows. At present he supervises 6 PhD students, 2 Master’s students and 7 postdoctoral fellows.


More than 50 plenary and invited lectures at international conferences and leading universities in Europe, the USA, Australia, and Asia in the last 5 years. Named lectures: Coulson Lecture, University of Georgia, Athens, USA, 2009; Brdička Lecture, Heyrovský Institute of Physical Chemistry, Prague, 2010; Fischer Lecture, Palacký University, Olomouc, 2012.

Membership on Editorial Boards

  • Chemistry – A European Journal (2005–present)
  • Chemical Reviews (1994–2004)
  • Phys. Chem. Chem. Phys. (2004–present)
  • Chem. Phys. Chem. (2006–present)
  • Chem. Phys. (2006–present)
  • Collection of Czechoslov. Chem. Commun. (2006–2011, Chairman)

Membership in Academic and Governmental Committees

  • Academic Board of the Faculty of Science, Palacký University, Olomouc
  • Academic Board of Palacký University, Olomouc
  • Academic Board of Charles University, Prague

Selection of Highly Cited Publication According to the Web of Science Classification

Blue-shifting hydrogen bonds
By: Hobza, P; Havlas, Z
CHEMICAL REVIEWS Volume: 100 Issue: 11 Pages: 4253-4264 Published: NOV 2000
Cited: 1,102

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
By: Jurecka, P; Sponer, J; Cerny, J; et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS Volume: 8 Issue: 17 Pages: 1985-1993 Published: 2006
Cited: 895

Noncovalent interactions: A challenge for experiment and theory
By: Muller-Dethlefs, K; Hobza, P
CHEMICAL REVIEWS Volume: 100 Issue: 1 Pages: 143-167 Published: JAN 2000
Times Cited: 866

Structure, energetics, and dynamics of the nucleic acid base pairs: Nonempirical ab initio calculations
By: Hobza, P; Sponer, J
CHEMICAL REVIEWS Volume: 99 Issue: 11 Pages: 3247-3276 Published: NOV 1999
Times Cited: 858

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
By: Elstner, M; Hobza, P; Frauenheim, T; et al.
JOURNAL OF CHEMICAL PHYSICS Volume: 114 Issue: 12 Pages: 5149-5155 Published: MAR 22 2001
Times Cited: 649

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
By: Georgakilas, Vasilios; Otyepka, Michal; Bourlinos, Athanasios B.; et al.
CHEMICAL REVIEWS Volume: 112 Issue: 11 Pages: 6156-6214 Published: NOV 2012
Times Cited: 593

CHEMICAL REVIEWS Volume: 88 Issue: 6 Pages: 871-897 Published: SEP-OCT 1988
Times Cited: 490

Potential energy surface for the benzene dimer. Results of ab initio CCSD(T) calculations show two nearly isoenergetic structures: T-shaped and parallel-displaced
By: Hobza, P; Selzle, HL; Schlag, EW
JOURNAL OF PHYSICAL CHEMISTRY Volume: 100 Issue: 48 Pages: 18790-18794 Published: NOV 28 1996
Times Cited: 472

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
By: Jurecka, Petr; Cerny, Jiri; Hobza, Pavel; et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY Volume: 28 Issue: 2 Pages: 555-569 Published: JAN 30 2007
Times Cited: 440

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY Volume: 116 Issue: 8 Pages: 3500-3506 Published: APR 20 1994
Times Cited:

Photo gallery