Doros N. Theodorou


Doros N. Theodorou

School info

School: Chemical Engineering
Department: Materials Science and Engineering
Lab/Lab Unit: Computational Materials Science and Engineering

Contact Info

phone0030 210 772 3157

Short CV :

Doros Theodorou was born in Athens, Greece in 1957.  He graduated from Athens College in 1976 and obtained a Diploma in Chemical Engineering from the National Technical University of Athens (NTUA) in 1981.  In September 1981 he started his graduate studies in the Department of  Chemical Engineering of  the  Massachusetts Institute of Technology (MIT), where he obtained his Master of Science degree in 1983 working under the direction of James Wei, and his Ph.D. in 1985 under the supervision of Ulrich Suter.
From June 1985 to July 1986 he fulfilled his military service obligation in the Hellenic Navy (Naval Academy of Greece).  Immediately thereafter he started his academic career as an Assistant Professor in the Department of Chemical Engineering of the University of California, Berkeley.  He was promoted to the tenured position of Associate Professor in 1990 and to Full Professor in 1994.  In parallel, starting in 1986, he served as Associated Faculty in the Center for Advanced Materials of the Lawrence Berkeley Laboratory (LBL), where he directed the project “Polymer-Substrate Interactions”.  His research group at Berkeley carried out the first predictive computer simulations of polymers at interfaces and advanced molecular simulations as a tool for understanding sorption and diffusion phenomena in zeolites.
In 1991 Doros Theodorou was elected Associate Professor in the Department of Chemical Engineering of the University of Patras in Greece, where he taught in parallel with his appointment at Berkeley for a few years.  In 1995 he resigned his positions at Berkeley and LBL and relocated to Greece as Professor of Chemical Engineering at the University of Patras and adjunct senior faculty member at the Institute for Chemical Engineering and High Temperature Chemical Processes (ICE/HT-FORTH).  In parallel, he served as collaborating researcher in the Institute of Physical Chemistry of NCSR “Demokritos” in Athens.  Since February 2002 he has been Professor in the Department of Materials Science and Engineering of the School of Chemical Engineering of NTUA, where he directs the Computational Materials Science and Engineering (CoMSE) group.
He has taught many undergraduate and graduate courses in the general areas of Thermodynamics, Physical Chemistry, Statistical Mechanics and Molecular Simulations, Structure-Property Relations in Materials, Polymer Science and Engineering, and Chemical Engineering Science.  He has authored 160 research articles in international scientific journals, 26 book chapters and invited review articles, and the books  Simulation Methods for Polymers, with M.J. Kotelyanskii, and Diffusion in Nanoporous Solids, with J. Kärger and D. Ruthven.  His published work has received more than 7500 citations by others (ISI,               h-index = 52).  He has served on the editorial boards of 10 international scientific journals and organized 13 international scientific conferences.  He represented Greece in the mobility of researchers programme of the European Union in the period 1995-2004 and was a member of the National Council of Research and Technology of Greece in the period 2010-2013.
His research work focuses on the development and application of new, hierarchical computational methods for understanding and predicting the properties of materials from their chemical constitution.  Today, many members of his research groups at Berkeley, Patras, and Athens hold distinguished teaching appointments in universities, or managerial positions in industrial laboratories and plants around the world.  His research work has received considerable recognition.  For example, he was awarded the Presidential Young Investigator Award of the U.S. National Science Foundation (1988-1992), the Allan P. Colburn Memorial Lectureship of the University of Delaware (1993), the Earnest W. Thiele Lectureship of the  University of Notre Dame (1993), the Robert W. Vaughan Lectureship of Caltech (1994), the Science Award of the Bodossakis Foundation in Chemistry (1996), the Danckwerts Lectureship of AIChE, IChemE, EFCE and CES (2006), the D. Medema Award of the Dutch PTN (2009), and the Bird-Stewart-Lightfoot Lectureship of the University of Wisconsin-Madison (2013).  In February 2015 he was elected to the National Academy of Engineering of the USA.


  • Tzoumanekas, C.; Theodorou, D.N. “Topological analysis of linear polymer melts:  A statistical approach” Macromolecules 2006, 39, 4592-4603.
  • Spyriouni, T.; Tzoumanekas, C.; Theodorou, D.; Müller-Plathe, F.; Milano, G. “Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: structure, thermodynamic properties, chain conformation, and entanglements” Macromolecules 2007, 40, 3876-3885.
  • Boulougouris, G.C.; Theodorou, D.N.  “Dynamical Integration of a Markovian Web:  A first passage time approach” J. Chem. Phys. 2007, 127, 084903.
  • Spyriouni, T.; Boulougouris, G.C.; Theodorou, D.N. “Prediction of sorption of CO2 in glassy atactic polystyrene at elevated pressures through a new computational scheme” Macromolecules 2009, 42, 1759-1769.
  • Sant, M.; Leyssale, J.-M.; Papadopoulos, G.K. ; Theodorou. D.N. “Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations” J. Phys. Chem. B 2009, 113, 13761-13767.
  • Romanos, N.A.; Theodorou, D.N. “Crystallization and melting simulations of oligomeric α1 isotactic polypropylene” Macromolecules 2010, 43, 5455-5469.
  • Theodorou, D.N. “Progress and outlook in Monte Carlo Simulations” Ind. Eng. Chem. Res. 2010, 49, 3047-3058.
  • Vogiatzis, G.G.; Voyiatzis, E.; Theodorou, D.N. “Monte Carlo simulations of a coarse-grained model for an athermal all-polystyrene nanocomposite system” Eur. Polym. J. 2011,  47, 699-712.
  • Ndoro, T.M.; Voyiatzis, E.; Ghanbari, A.; Theodorou, D.N.; Böhm, M.; Müller-Plathe, F. “Interface of grafted and ungrafted silica nanoparticles with a polystyrene matrix: Atomistic Molecular Dynamics simulations” Macromolecules 2011, 44, 2316-2327.
  • Moorthi, K.; Kamio, K.; Ramos, J.; Theodorou, D.N.  “Monte Carlo simulation of short-chain branched polyolefins: Structure and Properties” Macromolecules 2012, 45, 8453-8466.
  • Anogiannakis, S.; Tzoumanekas, C.; Theodorou, D.N. “Microscopic description of entanglements in polyethylene networks and melts: Strong, weak, pairwise, and collective attributes” Macromolecules 201245, 9475-9492.
  • Theodorou, D.N. “Tracking the Dynamics of Systems Evolving through Infrequent Transitions in a Network of Discrete States”, in Hierarchical Methods for Dynamics in Complex Molecular Systems; Grotendorst, J.; Sutmann, G; Gompper, G.; Marx, D.; Eds.; Schriften des Forschungzentrums Jülich, IAS Series Volume 10: Jülich, 2012; pp 347-389.
  • Vogiatzis, G.G.; Theodorou, D.N. “Structure of polymer layers grafted to nanoparticles in silica-polystyrene nanocomposites” Macromolecules 2013, 46, 4670-4683.
  • Morozinis, A.K.; Tzoumanekas, C.; Anogiannakis, S.D.; Theodorou, D.N. “Atomistic simulations of cavitation in a model polyethylene network” Polym. Sci. – Ser. C 2013, 55, 212-218.
  • Lempesis, N.; Vogiatzis, G.G.; Boulougouris, G.C.; van Breemen, L.C.A.; Hütter, M.; Theodorou, D.N. “Tracking a glassy polymer on its energy landscape in the course of elastic deformation” Mol. Phys. 2013, 111, 3430-3441.
  • Vogiatzis, G.G.; Theodorou, D.N. “Local segmental dynamics and stresses in polystyrene-C60 mixtures” Macromolecules 2014, 47, 387-404.
  • Theodorou, D.N.; Vogiatzis, G.G.; Kritikos, G. “Self-consistent field study of adsorption and desorption kinetics of polyethylene melts on graphite and comparison with atomistic simulations” Macromolecules 2014, 47, 6964-6981.
  • Skountzos, E. N.; Anastasiou, A.; Mavrantzas, V.G.; Theodorou, D.N. “Determination of the mechanical properties of a poly(methyl methacrylate) nanocomposite with functionalized graphene sheets through atomistic simulations” Macromolecules 2014, 47, 8072-8088.
  • Ziogos, O.G.; Theodorou, D.N. “Molecular dynamics simulations of alkyl substituted nanographene crystals” Molec. Phys. 2015, 113, 2776-2790.