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Chemistry
Greece
2025

D-Index & Metrics

Chemistry

D-Index
76
Citations
20239
World Ranking
4255
National Ranking
11

Research.com Recognitions

  • 2025 - Research.com Chemistry in Greece Leader Award
  • 2023 - Research.com Chemistry in Greece Leader Award
  • 2022 - Research.com Chemistry in Greece Leader Award
  • 2015 - Member of the National Academy of Engineering For statistical-mechanical-based strategies and simulation algorithms to predict the structure and properties of polymers and zeolites.

Overview

Doros N. Theodorou is affiliated with the National Technical University of Athens in Greece. Their research focuses primarily on materials science and engineering, with significant contributions to polymers and plastics, materials chemistry, and biomedical engineering. Theodorou's work addresses various aspects of polymer crystallization, rheology, fluid dynamics, phase equilibria, and polymer nanocomposites.

Their research topics include:

  • Polymer crystallization and properties
  • Rheology and Fluid Dynamics Studies
  • Material Dynamics and Properties
  • Phase Equilibria and Thermodynamics
  • Polymer Nanocomposites and Properties
  • Polymer Surface Interaction Studies
  • Graphene research and applications

Theodorou has published extensively in several scientific venues. The most frequent publication outlets include:

  • The Journal of Physical Chemistry B
  • Macromolecules
  • Journal of Physics Conference Series
  • AIP conference proceedings
  • Soft Matter

Among recent publications are:

  • "Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene" (2020), Macromolecules
  • "Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations" (2021), Soft Matter
  • "Mixing Thermodynamics and Flory-Huggins Interaction Parameter of Polyethylene Oxide/Polyethylene Oligomeric Blends from Kirkwood-Buff Theory and Molecular Simulations" (2022), Macromolecules
  • "Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory" (2021), Polymers
  • "Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites" (2020), Physical Review E

Theodorou collaborates frequently with other researchers, including Aristotelis P. Sgouros, Grigorios Megariotis, Stefanos D. Anogiannakis, Constantinos J. Revelas, and Apostolos T. Lakkas.

In 2015, Doros N. Theodorou was recognized as a Member of the National Academy of Engineering for contributions involving statistical-mechanical-based strategies and simulation algorithms aimed at predicting the structural and property characteristics of polymers and zeolites.

Best Publications

  • Detailed molecular structure of a vinyl polymer glass

    Doros N. Theodorou;Ulrich W. Suter

  • Atomistic modeling of mechanical properties of polymeric glasses

    Doros N. Theodorou;Ulrich W. Suter

  • Shape of unperturbed linear polymers: polypropylene

    Doros N. Theodorou;Ulrich W. Suter

  • Diffusion in nanoporous materials

    Jorg Kärger;Douglas M. Ruthven;Doros N. Theodorou

  • Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions

    Randall Q. Snurr;Alexis T. Bell;Doros N. Theodorou

  • Molecular dynamics simulation of a glassy polymer surface

    Kevin F. Mansfield;Doros N. Theodorou

  • Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations

    Edward J. Maginn;Alexis T. Bell;Doros N. Theodorou

  • A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses

    L. R. Dodd;T. D. Boone;D. N. Theodorou

  • Topological Analysis of Linear Polymer Melts: A Statistical Approach

    Christos Tzoumanekas;Doros N. Theodorou

  • Molecular dynamics study of methane and xenon in silicalite

    R. Larry. June;Alexis T. Bell;Doros N. Theodorou

  • Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts

    P. V. Krishna Pant;Doros N. Theodorou

  • End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains

    Vlasis G. Mavrantzas;Travis D. Boone;Evangelia Zervopoulou;Doros N. Theodorou

  • Interface of Grafted and Ungrafted Silica Nanoparticles with a Polystyrene Matrix: Atomistic Molecular Dynamics Simulations

    Tinashe V. M. Ndoro;Evangelos Voyiatzis;Azadeh Ghanbari;Doros N. Theodorou

  • Prediction of low occupancy sorption of alkanes in silicalite

    R. Larry. June;Alexis T. Bell;Doros N. Theodorou

  • Molecular dynamics studies of butane and hexane in silicalite

    R.L. June;A.T. Bell;D.N. Theodorou

  • Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites

    Hervé Jobic;Doros N. Theodorou

  • A Novel Monte Carlo Scheme for the Rapid Equilibration of Atomistic Model Polymer Systems of Precisely Defined Molecular Architecture

    Nikos Ch. Karayiannis;Vlasis G. Mavrantzas;Doros N. Theodorou

  • Crossover from the Rouse to the Entangled Polymer Melt Regime: Signals from Long, Detailed Atomistic Molecular Dynamics Simulations, Supported by Rheological Experiments

    V. A. Harmandaris;V. G. Mavrantzas;D. N. Theodorou;M. Kröger

  • Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts

    Vagelis A. Harmandaris;Vlasis G. Mavrantzas;Doros N. Theodorou

  • Transition-state studies of xenon and sulfur hexafluoride diffusion in silicalite

    R. Larry June;Alexis T. Bell;Doros N. Theodorou

  • Simulation Methods for Polymers

    Michael Kotelyanskii;Doros N. Theodorou

Frequent Co-Authors

Jörg Kärger
Jörg Kärger Leipzig University
Vlasis G. Mavrantzas
Vlasis G. Mavrantzas University of Patras
Alexis T. Bell
Alexis T. Bell University of California, Berkeley
Douglas M. Ruthven
Douglas M. Ruthven University of Maine
Ioannis G. Economou
Ioannis G. Economou Texas A&M University at Qatar
Randall Q. Snurr
Randall Q. Snurr Northwestern University
Hervé Jobic
Hervé Jobic Claude Bernard University Lyon 1
Jeffrey R. Errington
Jeffrey R. Errington University at Buffalo, State University of New York
Florian Müller-Plathe
Florian Müller-Plathe Technical University of Darmstadt

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