Ivan Ljubić

Ivan Ljubić

Dr. Sc.

Research associate



Department of Physical Chemistry
Theoretical Chemistry Group
Ruđer Bošković Institute
Bijenička cesta 54
P.O. Box 180 HR-10002
Zagreb, Croatia


1994-1998   Faculty of Science, University of Zagreb, Croatia, BSc in chemistry

1999-2004   Graduate student (Field: chemistry), Faculty of Science, University of Zagreb, Croatia

13 July 2004 Defended PhD thesis “Mechanisms and Kinetics of the Ozone Additions to Ethene, Fluoroethene and Chloroethene” (supervisor: Dr. Sc. A. Sabljić; original in Croatian), Faculty of Science, University of Zagreb, Croatia 

2009-2010   Postdoctoral researcher at the Physical and Theoretical Chemistry Laboratory, University of Oxford, United Kingdom (supervisor: Prof. David C. Clary, FRSC) 


2009-2010 Fellow of the Marie Curie Research Training Network working on the project “Hydrogen” (http://www.mcrtn-hydrogen.eu/)

2011  Researcher on the project “Advanced Studies on Chemical Reactivity” sponsored by the Croatian Ministry of Science, Education and Sports (principal researcher: Dr. Sc. Aleksandar Sabljić)

2011  Principal researcher on the French-Croatian project (program “Cogito”, Hubert Curien partnership) “Excited States of Peptides in Gas Phase” (with Prof. Michel Mons, CEA Saclay)

Awards and Achievements

1997-1998  Scholarship by the Croatian Ministry of Science, Education and Sports

1998  Prize as the best student of the Chemistry Department of Faculty of Science of the University of Zagreb

1998  The Rector Prize for the best student work 


1999   Assistant in laboratory classes (Physical Chemistry Labs I and II) at the Chemistry Department of Faculty of Science of the University of Zagreb

2003-2007  Holding seminars as a part of the Mathematical Methods in Chemistry course at the Chemistry Department of Faculty of Science of the University of Zagreb

Featured Publications

I. Ljubić, A. Sabljić, “Theoretical Study of the Mechanism and Kinetics of Gas-Phase Ozone Additions to Ethene, Fluoroethene, and Chloroethene: A Multireference Approach” J. Phys. Chem A, 2002, 106, 4745.

I. Ljubić, A. Sabljić, “Systematic CASPT2 Analysis of the Geometry and Force Field of Ozone with Extrapolation to the Infinite Basis Set” Chem. Phys. Lett., 2004, 385, 214.

I. Ljubić, A. Sabljić, ”Fluorocarbonyl oxide: CASSCF/CASPT2 study of structure, cis effect and unimolecular decomposition paths” Chem. Phys., 2005, 309, 157.

I. Ljubić, A. Sabljić, “Ozonolysis of Fluoroethene. Theoretical Study of Unimole­cular Decomposition Paths of Primary and Secondary Fluorozonide” J. Phys. Chem. A, 2005, 109, 2381.

N. Došlić, G. Kovačević, I. Ljubić, “Spectroscopic Signature of Secondary Structure Formation in Peptides: a Theoretical Investigation” J. Phys. Chem. A, 2007, 111, 8650.

I. Štefanić, I. Ljubić, M. Bonifačić, A. Sabljić, K.-D. Asmus, D. A. Armstrong, “A Surprisingly Complex Aqueous Chemistry of the Simplest Amino Acid: A Pulse Radiolysis and Theoretical Study on H/D Kinetic Isotope Effects in Reaction of Glycine Anions with Hydroxyl Radicals” Phys. Chem. Chem. Phys., 2009, 11, 2256.

I. Ljubić, D. C. Clary, “Towards Understanding a Mechanism of Reversible Hydrogen Storage: Theoretical Study of Transition Metal Catalysed Dehydrogenation of Sodium Alanate” Phys. Chem. Chem. Phys., 2010, 12, 4012.

I. Ljubić, A. Sabljić, “CASSCF/CASPT2 and TD-DFT study of Valence and Rydberg Electronic Transitions in Fluorene, Carbazole, Dibenzofuran, and Dibenzothiophene” J. Phys. Chem. A, 2011, 115, 4840.

A. J. Churchard, E. Banach, A. Borgschulte, R. Caputo, J.-C. Chen, D. C. Clary, K. J. Fijalkowski, H. Geerlings, R. V. Genova, W. Grochala, T. Jarońg, J. C. Juanes-Marcos, G.-J. Kroes, I. Ljubić, N. Naujoks, J. K. Nørskov, R. A. Olsen, F. Pendolino, A. Remhof, L. Románszki, A. Tekin, T. Vegge, M. Zächi, A. Züttel, “A multifaceted approach to the hydrogen storage problem”, Phys. Chem. Chem. Phys., 2011, 13, 16955.