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  1. A Computational Analysis of Crystallite Shape under Quiescent and Stretch-Induced Polyethylene Crystallization

    Article • Macromolecules, November 2025, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  2. Thermodynamics and Kinetics of the Deintercalation of a Novel Anthracycline from Double-Stranded Oligonucleotide DNA

    Article • The Journal of Physical Chemistry B, August 2025, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  3. Mesoscale modelling of polymer-mediated adhesion: application to tack tests

    Article • Molecular Systems Design & Engineering, January 2025, Royal Society of Chemistry

    Professor Doros N. Theodorou

  4. Simple model for the fracture of a polymer chain: Single-bond potential of mean force and tension-based rate constants for chain rupture

    Article • The Journal of Chemical Physics, November 2024, American Institute of Physics

    Professor Doros N. Theodorou

  5. Measuring Oxygen Solubility in Amorphous and Semicrystalline Polyolefins Using Test Particle Insertion: A Comparative Study of Polyethylene and Isotactic Polypropylene

    Article • The Journal of Physical Chemistry B, September 2024, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  6. Molecular Simulation of Coarse-grained Systems using Machine Learning

    Article • September 2024, ACM (Association for Computing Machinery)

    Professor Doros N. Theodorou

  7. Tailoring Nanoparticle Orientation in Polymer Matrices via Nonuniform Grafting: Implications for Nanoparticle Dispersions and Self-Assembled Nanocomposite Morphologies

    Article • ACS Applied Nano Materials, August 2024, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  8. Simulating Stretch-Induced Crystallization of Polyethylene Films: Strain Rate and Temperature Effect on the Kinetics and Morphology

    Article • Macromolecules, July 2024, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  9. Equilibration of linear polyethylene melts with pre-defined molecular weight distributions employing united atom Monte Carlo simulations

    Article • The Journal of Chemical Physics, July 2024, American Institute of Physics

    Professor Doros N. Theodorou

  10. Development of a Meshless Kernel-Based Scheme for Particle-Field Brownian Dynamics Simulations

    Article • The Journal of Physical Chemistry B, July 2024, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  11. Interactions of a Novel Anthracycline with Oligonucleotide DNA and Cyclodextrins in an Aqueous Environment

    Article • The Journal of Physical Chemistry B, June 2024, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  12. Buckling kinetics of graphene membranes under uniaxial compression

    Article • Physical Review E, February 2024, American Physical Society (APS)

    Professor Doros N. Theodorou

  13. Molecular simulations of doxorubicin complexed with native and modified cyclodextrins in water

    Article • Journal of Physics Conference Series, February 2024, Institute of Physics Publishing

    Professor Doros N. Theodorou

  14. Addressing the Folding of Intermolecular Springs in Particle Simulations: Fixed Image Convention

    Article • Computation, May 2023, MDPI AG

    Professor Doros N. Theodorou

  15. Autobiography of Doros N. Theodorou

    Article • The Journal of Physical Chemistry B, March 2023, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  16. Addressing Nanocomposite Systems via 3D-SCFT: Assessment of Smearing Approximation and Irregular Grafting Distributions

    Article • Macromolecules, February 2023, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  17. Network dynamics: a computational framework for the simulation of the glassy state

    Article • Molecular Systems Design & Engineering, January 2023, Royal Society of Chemistry

    Professor Doros N. Theodorou

  18. Molecular simulations of fluoxetine in hydrated lipid bilayers, as well as in aqueous solutions containing β-cyclodextrin

    Article • Journal of Molecular Graphics and Modelling, December 2022, Elsevier

    Professor Doros N. Theodorou

  19. Solvation Free Energy of Dilute Grafted (Nano)Particles in Polymer Melts via the Self-Consistent Field Theory

    Article • The Journal of Physical Chemistry B, September 2022, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  20. Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules

    Article • September 2022, ACM (Association for Computing Machinery)

    Dimitris Nasikas, Dr. Niki Vergadou, Eleonora Ricci, Professor Doros N. Theodorou

  21. Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls

    Article • September 2022, ACM (Association for Computing Machinery)

    Eleonora Ricci, Dr. Niki Vergadou, Professor Doros N. Theodorou

  22. Mixing Thermodynamics and Flory–Huggins Interaction Parameter of Polyethylene Oxide/Polyethylene Oligomeric Blends from Kirkwood–Buff Theory and Molecular Simulations

    Article • Macromolecules, May 2022, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  23. A coarse-grained model for capturing the helical behavior of isotactic polypropylene

    Article • Soft Matter, January 2022, Royal Society of Chemistry

    Professor Doros N. Theodorou

  24. Thermodynamic analysis of oligomeric blends by applying the Kirkwood-Buff theory of solutions

    Article • Journal of Physics Conference Series, November 2021, Institute of Physics Publishing

    Professor Doros N. Theodorou

  25. In silico study of levodopa in hydrated lipid bilayers at the atomistic level

    Article • Journal of Molecular Graphics and Modelling, September 2021, Elsevier

    Professor Doros N. Theodorou

  26. Effect of Surface Nanopatterning on Slip: The Case of Couette Flow of Long-Chain Polyethylene Melt Flowing Past Gold Surfaces

    Article • The Journal of Physical Chemistry B, June 2021, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  27. RuSseL: A Self-Consistent Field Theory Code for Inhomogeneous Polymer Interphases

    Article • Computation, May 2021, MDPI AG

    Professor Doros N. Theodorou

  28. Potential of Mean Force between Bare or Grafted Silica/Polystyrene Surfaces from Self-Consistent Field Theory

    Article • Polymers, April 2021, MDPI AG

    Professor Doros N. Theodorou

  29. Molecular dynamics simulations of stretch‐induced crystallization in layered polyethylene

    Article • Polymer Crystallization, February 2021, Hindawi Publishing Corporation

    Professor Doros N. Theodorou

  30. Molecular simulations of dopamine in a lipid bilayer

    Article • January 2021, American Institute of Physics

    Professor Doros N. Theodorou

  31. A three-dimensional finite element methodology for addressing heterogeneous polymer systems with simulations based on self-consistent field theory

    Article • January 2021, American Institute of Physics

    Professor Doros N. Theodorou

  32. Mesoscopic simulations of star polyethylene melts at equilibrium and under steady shear flow

    Article • January 2021, American Institute of Physics

    Professor Doros N. Theodorou

  33. Coarse-grained simulations of bidisperse polymer melts

    Article • January 2021, American Institute of Physics

    Professor Doros N. Theodorou

  34. Molecular Dynamics Simulations of Polyethylene Bilayers

    Article • Journal of Physics Conference Series, January 2021, Institute of Physics Publishing

    Professor Doros N. Theodorou

  35. Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations

    Article • Soft Matter, January 2021, Royal Society of Chemistry

    Professor Doros N. Theodorou

  36. Structure and thermodynamics of grafted silica/polystyrene dilute nanocomposites investigated through self-consistent field theory

    Article • Soft Matter, January 2021, Royal Society of Chemistry

    Professor Doros N. Theodorou

  37. Kinetic concepts and local failure in the interfacial shear strength of epoxy-graphene nanocomposites

    Article • September 2020, American Physical Society (APS)

    Professor Doros N. Theodorou

  38. Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene

    Article • Macromolecules, May 2020, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  39. Free energy calculations by molecular simulations of deformed polymer glasses

    Article • Computer Physics Communications, April 2020, Elsevier

    Professor Doros N. Theodorou

  40. Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts

    Article • Macromolecules, February 2020, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  41. Atomistic simulations of long-chain polyethylene melts flowing past gold surfaces: structure and wall-slip

    Article • Molecular Physics, January 2020, Taylor & Francis

    Professor Doros N. Theodorou

  42. Promising Route for the Development of a Computational Framework for Self-Assembly and Phase Behavior Prediction of Ionic Surfactants Using MARTINI

    Article • The Journal of Physical Chemistry B, December 2019, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  43. Multiscale Simulations of Graphite-Capped Polyethylene Melts: Brownian Dynamics/Kinetic Monte Carlo Compared to Atomistic Calculations and Experiment

    Article • Macromolecules, September 2019, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  44. Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

    Article • Membranes, August 2019, MDPI AG

    Professor Doros N. Theodorou

  45. Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment

    Article • Macromolecules, July 2019, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  46. Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, April 2019, Wiley

    Professor Doros N. Theodorou

  47. Molecular dynamics simulations of EPON-862/DETDA epoxy networks: structure, topology, elastic constants, and local dynamics

    Article • Soft Matter, January 2019, Royal Society of Chemistry

    Professor Doros N. Theodorou

  48. Thermodynamic Analysis of n-Hexane–Ethanol Binary Mixtures Using the Kirkwood–Buff Theory

    Article • The Journal of Physical Chemistry B, December 2018, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  49. Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment

    Article • Macromolecules, November 2018, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  50. SimNano: A Trust Region Strategy for Large-Scale Molecular Systems Energy Minimization Based on Exact Second-Order Derivative Information

    Article • Journal of Chemical Information and Modeling, November 2018, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  51. Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code

    Article • Polymers, October 2018, MDPI AG

    Professor Doros N. Theodorou

  52. Tacticity Effect on the Conformational Properties of Polypropylene and Poly(ethylene–propylene) Copolymers

    Article • Macromolecules, August 2018, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  53. Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory

    Article • Fluid Phase Equilibria, August 2018, Elsevier

    Professor Doros N. Theodorou

  54. Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked “Supermolecules,” and Functionalized Supramolecular Assemblies

    Article • The Journal of Physical Chemistry C, July 2018, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  55. Molecular Simulations of Nanographene Systems

    Article • Materials Today Proceedings, January 2018, Elsevier

    Professor Doros N. Theodorou

  56. Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies

    Article • Macromolecules, October 2017, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  57. General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm

    Article • Macromolecules, June 2017, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  58. Exploring the interactions of irbesartan and irbesartan–2-hydroxypropyl-β-cyclodextrin complex with model membranes

    Article • Biochimica et Biophysica Acta (BBA) - Biomembranes, June 2017, Elsevier

    Tahsin F Kellici, Dr Georgia Valsami, Professor Doros N. Theodorou

  59. Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations

    Article • Macromolecules, May 2017, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  60. Equation of State Based Slip Spring Model for Entangled Polymer Dynamics

    Article • Macromolecules, March 2017, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  61. Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites

    Article • Archives of Computational Methods in Engineering, February 2017, Springer Science + Business Media

    Professor Doros N. Theodorou

  62. Diffusion of Aromatics in Silicalite-1: Experimental and Theoretical Evidence of Entropic Barriers

    Article • The Journal of Physical Chemistry C, September 2016, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  63. Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals

    Article • Journal of Physics Conference Series, August 2016, Institute of Physics Publishing

    Professor Doros N. Theodorou

  64. Mesoscopic Simulations of Crosslinked Polymer Networks

    Article • Journal of Physics Conference Series, August 2016, Institute of Physics Publishing

    Professor Doros N. Theodorou

  65. Molecular Dynamics Study of Polyethylene under Extreme Confinement

    Article • Journal of Physics Conference Series, August 2016, Institute of Physics Publishing

    Professor Doros N. Theodorou

  66. Molecular modeling and simulation of atactic polystyrene/amorphous silica nanocomposites

    Article • Journal of Physics Conference Series, August 2016, Institute of Physics Publishing

    Professor Doros N. Theodorou

  67. Melting Point and Solid–Liquid Coexistence Properties of α1 Isotactic Polypropylene as Functions of Its Molar Mass: A Molecular Dynamics Study

    Article • Macromolecules, June 2016, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  68. Molecular Modeling and Simulation of Polymer Nanocomposites at Multiple Length Scales

    Article • IEEE Transactions on Nanotechnology, May 2016, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Doros N. Theodorou

  69. Multiscale simulations of PS–SiO2nanocomposites: from melt to glassy state

    Article • Soft Matter, January 2016, Royal Society of Chemistry

    Professor Doros N. Theodorou

  70. Molecular modeling and simulation of polymer nanocomposites at multiple length scales

    Article • July 2015, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Doros N. Theodorou

  71. Structural and dynamical properties of nanographene molecular wires: A Molecular Dynamics study

    Article • July 2015, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Doros N. Theodorou

  72. Molecular dynamics simulations of alkyl substituted nanographene crystals

    Article • Molecular Physics, January 2015, Taylor & Francis

    Professor Doros N. Theodorou

  73. 2013 Danckwerts special issue on molecular modelling in chemical engineering

    Article • Chemical Engineering Science, January 2015, Elsevier

    Professor Doros N. Theodorou

  74. Application of bi-Helmholtz nonlocal elasticity and molecular simulations to the dynamical response of carbon nanotubes

    Article • January 2015, American Institute of Physics

    Professor Doros N. Theodorou

  75. Multiscale simulations of hexa-peri-hexabenzocoronene and hexa-n-dodecyl-hexa-peri-hexabenzocoronene

    Article • January 2015, American Institute of Physics

    Professor Doros N. Theodorou

  76. Determination of the Mechanical Properties of a Poly(methyl methacrylate) Nanocomposite with Functionalized Graphene Sheets through Detailed Atomistic Simulations

    Article • Macromolecules, November 2014, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  77. Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations

    Article • Macromolecules, October 2014, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  78. Monte Carlo simulations of structure and entanglements in polymer melts

    Article • Molecular Simulation, July 2014, Taylor & Francis

    Professor Doros N. Theodorou

  79. Local Segmental Dynamics and Stresses in Polystyrene–C60 Mixtures

    Article • Macromolecules, December 2013, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  80. Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory

    Article • Molecular Simulation, December 2013, Taylor & Francis

    Professor Doros N. Theodorou

  81. Tracking a glassy polymer on its energy landscape in the course of elastic deformation

    Article • Molecular Physics, December 2013, Taylor & Francis

    Professor Doros N. Theodorou

  82. Atomistic simulations of cavitation in a model polyethylene network

    Article • Polymer Science Series C, July 2013, Pleiades Publishing Ltd

    Professor Doros N. Theodorou

  83. Structure of Polymer Layers Grafted to Nanoparticles in Silica–Polystyrene Nanocomposites

    Article • Macromolecules, May 2013, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  84. Temporal disconnectivity of the energy landscape in glassy systems

    Article • The Journal of Chemical Physics, February 2013, American Institute of Physics

    Professor Doros N. Theodorou

  85. Structure and entanglements in short chain branched polyolefin melts

    Article • January 2013, American Institute of Physics

    Professor Doros N. Theodorou

  86. Microscopic Description of Entanglements in Polyethylene Networks and Melts: Strong, Weak, Pairwise, and Collective Attributes

    Article • Macromolecules, November 2012, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  87. Monte Carlo Simulation of Short Chain Branched Polyolefins: Structure and Properties

    Article • Macromolecules, October 2012, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  88. On solving the master equation in spatially periodic systems

    Article • The Journal of Chemical Physics, July 2012, American Institute of Physics

    Professor Doros N. Theodorou

  89. Diffusion in Nanoporous Materials

    Article • April 2012, Wiley

    Professor Doros N. Theodorou

  90. Lumping analysis for the prediction of long-time dynamics: From monomolecular reaction systems to inherent structure dynamics of glassy materials

    Article • The Journal of Chemical Physics, November 2011, American Institute of Physics

    Professor Doros N. Theodorou

  91. Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system

    Article • European Polymer Journal, April 2011, Elsevier

    Professor Doros N. Theodorou

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

    Article • Macromolecules, March 2011, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  93. Systematic Coarse Graining of 4-Cyano-4′-pentylbiphenyl

    Article • Industrial & Engineering Chemistry Research, January 2011, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  94. A Study of the Entanglement in Systems with Periodic Boundary Conditions

    Article • Progress of Theoretical Physics Supplement, January 2011, Oxford University Press (OUP)

    Professor Doros N. Theodorou

  95. Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

    Article • The Journal of Supercritical Fluids, December 2010, Elsevier

    Professor Doros N. Theodorou

  96. Temperature Accelerated Dynamics in Glass-Forming Materials

    Article • The Journal of Physical Chemistry B, May 2010, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  97. Crystallization and Melting Simulations of Oligomeric α1 Isotactic Polypropylene

    Article • Macromolecules, May 2010, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  98. Prediction of Infinite Dilution Benzene Solubility in Linear Polyethylene Melts via the Direct Particle Deletion Method

    Article • The Journal of Physical Chemistry B, April 2010, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  99. Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement

    Article • The Journal of Chemical Physics, April 2010, American Institute of Physics

    Professor Doros N. Theodorou

  100. Efficient Parallel Decomposition of Dynamical Sampling in Glass-Forming Materials Based on an “On the Fly” Definition of Metabasins

    Article • Journal of Chemical Theory and Computation, March 2010, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  101. Progress and Outlook in Monte Carlo Simulations

    Article • Industrial & Engineering Chemistry Research, January 2010, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  102. Benefit of Microscopic Diffusion Measurement for the Characterization of Nanoporous Materials

    Article • Chemical Engineering & Technology, October 2009, Wiley

    Professor Doros N. Theodorou

  103. Diffusion in micropores

    Article • Microporous and Mesoporous Materials, October 2009, Elsevier

    Professor Doros N. Theodorou

  104. Onset of Entanglements Revisited. Dynamical Analysis

    Article • Macromolecules, September 2009, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  105. Onset of Entanglements Revisited. Topological Analysis

    Article • Macromolecules, September 2009, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  106. Molecular Dynamics of Carbon Dioxide, Methane and Their Mixtures in a Zeolite Possessing Two Independent Pore Networks as Revealed by Computer Simulations

    Article • The Journal of Physical Chemistry B, August 2009, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  107. Prediction of Sorption of CO2 in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme

    Article • Macromolecules, February 2009, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  108. Probing subglass relaxation in polymers via a geometric representation of probabilities, observables, and relaxation modes for discrete stochastic systems

    Article • The Journal of Chemical Physics, January 2009, American Institute of Physics

    Professor Doros N. Theodorou

  109. Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites

    Article • Molecular Simulation, January 2009, Taylor & Francis

    Professor Doros N. Theodorou

  110. Combined Atomistic Simulation and Quasielastic Neutron Scattering Study of the Low-Temperature Dynamics of Hydrogen and Deuterium Confined in NaX Zeolite

    Article • The Journal of Physical Chemistry B, August 2008, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  111. On the Role of Inherent Structures in Glass-Forming Materials: I. The Vitrification Process

    Article • The Journal of Physical Chemistry B, August 2008, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  112. On the Role of Inherent Structures in Glass-forming Materials: II. Reconstruction of the Mean Square Displacement by Rigorous Lifting of the Inherent Structure Dynamics

    Article • The Journal of Physical Chemistry B, August 2008, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  113. Entanglement Relaxation Time in Polyethylene: Simulation versus Experimental Data

    Article • Macromolecules, March 2008, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  114. A second-order Markov process for modeling diffusive motion through spatial discretization

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Professor Doros N. Theodorou

  115. Article • Fluid Phase Equilibria, December 2007, Elsevier

    Professor Doros N. Theodorou

  116. Monte Carlo Simulation of Short Chain Branched Polyolefins in the Molten State

    Article • Macromolecules, November 2007, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  117. Formation of rodlike structures of water between oppositely charged ions in decane and polyethylene

    Article • The Journal of Chemical Physics, November 2007, American Institute of Physics

    Professor Doros N. Theodorou

  118. Hierarchical modelling of polymeric materials

    Article • Chemical Engineering Science, November 2007, Elsevier

    Professor Doros N. Theodorou

  119. Dynamical integration of a Markovian web: A first passage time approach

    Article • The Journal of Chemical Physics, August 2007, American Institute of Physics

    Professor Doros N. Theodorou

  120. Monte Carlo simulations of equilibrium solubilities and structure of water in n-alkanes and polyethylene

    Article • The Journal of Chemical Physics, June 2007, American Institute of Physics

    Professor Doros N. Theodorou

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

    Article • Microporous and Mesoporous Materials, May 2007, Elsevier

    Professor Doros N. Theodorou

  122. Coarse-Grained and Reverse-Mapped United-Atom Simulations of Long-Chain Atactic Polystyrene Melts:  Structure, Thermodynamic Properties, Chain Conformation, and Entanglements

    Article • Macromolecules, April 2007, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  123. Novel Monte Carlo Molecular Simulation Scheme Using Identity-Altering Elementary Moves for the Calculation of Structure and Thermodynamic Properties of Polyolefin Blends

    Article • Macromolecules, March 2007, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  124. Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: Comparison with pulsed field gradient NMR measurements

    Article • The Journal of Chemical Physics, March 2007, American Institute of Physics

    Professor Doros N. Theodorou

  125. Segmental and Chain Dynamics of Isotactic Polypropylene Melts

    Article • Macromolecules, February 2007, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  126. Coarse Grained End Bridging Monte Carlo Simulations of Poly(ethylene terephthalate) Melt

    Article • Macromolecules, January 2007, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  127. Sorption Thermodynamics of CO 2 , CH 4 , and Their Mixtures in the ITQ-1 Zeolite as Revealed by Molecular Simulations

    Article • The Journal of Physical Chemistry B, October 2006, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  128. Accelerating molecular simulations by reversible mapping between local minima

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Professor Doros N. Theodorou

  129. Principles of Molecular Simulation of Gas Transport in Polymers

    Article • June 2006, Wiley

    Professor Doros N. Theodorou

  130. Topological Analysis of Linear Polymer Melts:  A Statistical Approach

    Article • Macromolecules, May 2006, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  131. From atomistic simulations to slip-link models of entangled polymer melts: Hierarchical strategies for the prediction of rheological properties

    Article • Current Opinion in Solid State and Materials Science, April 2006, Elsevier

    Professor Doros N. Theodorou

  132. A reversible minimum-to-minimum mapping method for the calculation of free-energy differences

    Article • The Journal of Chemical Physics, January 2006, American Institute of Physics

    Professor Doros N. Theodorou

  133. Diffusion of Long n-Alkanes in Silicalite. A Comparison between Neutron Scattering Experiments and Hierarchical Simulation Results

    Article • The Journal of Physical Chemistry B, January 2006, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  134. Microscopic Origins for the Favorable Solvation of Carbonate Ether Copolymers in CO2

    Article • Journal of the American Chemical Society, August 2005, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  135. Self-Consistent-Field Study of Compressible Semiflexible Melts Adsorbed on a Solid Substrate and Comparison with Atomistic Simulations

    Article • Macromolecules, August 2005, American Chemical Society (ACS)

    Professor Nikos Ch. Karayiannis, Dr Kostas Ch Daoulas, Professor Doros N. Theodorou

  136. Hierarchical modeling of amorphous polymers

    Article • Computer Physics Communications, July 2005, Elsevier

    Professor Doros N. Theodorou

  137. Coarse graining using pretabulated potentials: Liquid benzene

    Article • The Journal of Chemical Physics, June 2005, American Institute of Physics

    Professor Doros N. Theodorou

  138. Diffusion in Fluid Catalytic Cracking Catalysts on Various Displacement Scales and Its Role in Catalytic Performance

    Article • Chemistry of Materials, March 2005, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  139. Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation

    Article • Fluid Phase Equilibria, February 2005, Elsevier

    Professor Doros N. Theodorou

  140. Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts

    Article • Magnetic Resonance Imaging, February 2005, Elsevier

    Professor Doros N. Theodorou

  141. Detailed Atomistic Molecular Dynamics Simulation of cis-1,4-Poly(butadiene)

    Article • Macromolecules, January 2005, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  142. Structure and Volumetric Properties of Linear and Triarm Star Polyethylenes from Atomistic Monte Carlo Simulation Using New Internal Rearrangement Moves

    Article • Macromolecules, December 2004, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  143. Connectivity-Altering Monte Carlo Simulations of the End Group Effects on Volumetric Properties for Poly(ethylene oxide)

    Article • Macromolecules, August 2004, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  144. Transport Diffusivity of N2 and CO2 in Silicalite:  Coherent Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations

    Article • The Journal of Physical Chemistry B, August 2004, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  145. Experimental and Self-Consistent-Field Theoretical Study of Styrene Block Copolymer Self-Adhesive Materials

    Article • Macromolecules, June 2004, American Chemical Society (ACS)

    Dr Kostas Ch Daoulas, Professor Doros N. Theodorou

  146. Detailed Atomistic Simulation of the Segmental Dynamics and Barrier Properties of Amorphous Poly(ethylene terephthalate) and Poly(ethylene isophthalate)

    Article • Macromolecules, April 2004, American Chemical Society (ACS)

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  147. Understanding and predicting structure–property relations in polymeric materials through molecular simulations

    Article • Molecular Physics, January 2004, Taylor & Francis

    Professor Doros N. Theodorou

  148. Diffusivities of CO2 and N2 in silicalite, comparison between quasi-elastic neutron scattering and molecular simulations

    Article • January 2004, Elsevier

    Professor Doros N. Theodorou

  149. Microscopic calculation of the static electric susceptibility of polyethylene

    Article • The Journal of Chemical Physics, December 2003, American Institute of Physics

    Professor Doros N. Theodorou

  150. Chain and local dynamics of polyisoprene as probed by experiments and computer simulations

    Article • The Journal of Chemical Physics, October 2003, American Institute of Physics

    Professor Doros N. Theodorou

  151. Atomistic Monte Carlo Simulation of Polybutadiene Isomers:  cis-1,4-Polybutadiene and 1,2-Polybutadiene

    Article • Macromolecules, August 2003, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  152. On the separation between torsion–vibration and conformational relaxation processes in the incoherent intermediate scattering function of polyethylene

    Article • Chemical Physics, August 2003, Elsevier

    Professor Doros N. Theodorou

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

    Article • Macromolecules, January 2003, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  154. Polymers at Surfaces and Interfaces

    Article • January 2003, Springer Science + Business Media

    Professor Doros N. Theodorou

  155. Parallel tempering method for reconstructing isotropic and anisotropic porous media

    Article • The Journal of Chemical Physics, September 2002, American Institute of Physics

    Professor Doros N. Theodorou

  156. Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm

    Article • The Journal of Chemical Physics, September 2002, American Institute of Physics

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  157. Segmental Dynamics of Atactic Polypropylene As Revealed by Molecular Simulations and Quasielastic Neutron Scattering

    Article • Macromolecules, July 2002, American Chemical Society (ACS)

    Dr Alessandro Triolo, Professor Doros N. Theodorou

  158. Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures

    Article • The Journal of Chemical Physics, May 2002, American Institute of Physics

    Professor Doros N. Theodorou

  159. Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors

    Article • Computer Physics Communications, March 2002, Elsevier

    Professor Doros N. Theodorou

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

    Article • Physical Review Letters, February 2002, American Physical Society (APS)

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  161. Atomic structure of a high polymer melt

    Article • EPL (Europhysics Letters), February 2002, Institute of Physics Publishing

    Professor Doros N. Theodorou

  162. Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts

    Article • The Journal of Chemical Physics, January 2002, American Institute of Physics

    Professor Doros N. Theodorou

  163. Linking the atomistic scale and the mesoscale: molecular orbital and solid state packing calculations on poly(p-phenylene)

    Article • Polymer, January 2002, Elsevier

    Professor Doros N. Theodorou

  164. Variable-Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems

    Article • January 2002, Springer Science + Business Media

    Professor Doros N. Theodorou

  165. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations

    Article • The Journal of Chemical Physics, December 2001, American Institute of Physics

    Professor Doros N. Theodorou

  166. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations

    Article • The Journal of Chemical Physics, December 2001, American Institute of Physics

    Professor Doros N. Theodorou

  167. Mushrooms and Brushes in Thin Films of Diblock Copolymer/Homopolymer Mixtures

    Article • Macromolecules, December 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  168. Entanglement Network of the Polypropylene/Polyamide Interface. 3. Deformation to Fracture

    Article • Macromolecules, December 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  169. Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

    Article • The Journal of Chemical Physics, November 2001, American Institute of Physics

    Professor Doros N. Theodorou

  170. Coarse-Grained Molecular Simulation of Penetrant Diffusion in a Glassy Polymer Using Reverse and Kinetic Monte Carlo

    Article • Macromolecules, October 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  171. Directed Bridging Methods for Fast Atomistic Monte Carlo Simulations of Bulk Polymers

    Article • Macromolecules, October 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  172. A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene

    Article • The Journal of Chemical Physics, August 2001, American Institute of Physics

    Professor Doros N. Theodorou

  173. Henry's Constant Analysis for Water and Nonpolar Solvents from Experimental Data, Macroscopic Models, and Molecular Simulation

    Article • The Journal of Physical Chemistry B, July 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  174. Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities

    Article • Chemical Engineering Science, April 2001, Elsevier

    Professor Nikos Ch. Karayiannis, Professor Doros N. Theodorou

  175. Local Structure and Dynamics of trans-Polyisoprene Oligomers

    Article • Macromolecules, February 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  176. Prediction of Permeation Properties of CO2 and N2 through Silicalite via Molecular Simulations

    Article • The Journal of Physical Chemistry B, January 2001, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  177. Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories

    Article • The Journal of Chemical Physics, January 2001, American Institute of Physics

    Professor Doros N. Theodorou

  178. Atomistic Monte Carlo simulation of steady-state uniaxial elongational flow of long-chain polyethylene melts: dependence of the melt degree of orientation on stress, molecular length and elongational strain rate

    Article • Macromolecular Theory and Simulations, November 2000, Wiley

    Professor Doros N. Theodorou

  179. Molecular Simulation of Phase Equilibria for Water−n-Butane and Water−n-Hexane Mixtures

    Article • The Journal of Physical Chemistry B, April 2000, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  180. Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts

    Article • Computational and Theoretical Polymer Science, March 2000, Elsevier

    Professor Doros N. Theodorou

  181. Entanglement Network of the Polypropylene/Polyamide Interface. 2. Network Generation

    Article • Macromolecules, February 2000, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  182. Entanglement Network of the Polypropylene/Polyamide Interface. 1. Self-Consistent Field Model

    Article • Macromolecules, January 2000, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  183. Effect of Tacticity on the Molecular Dynamics of Polypropylene Melts

    Article • Macromolecules, November 1999, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  184. End-Bridging Monte Carlo:  A Fast Algorithm for Atomistic Simulation of Condensed Phases of Long Polymer Chains

    Article • Macromolecules, July 1999, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  185. Molecular Simulation of α-Olefins Using a New United-Atom Potential Model:  Vapor−Liquid Equilibria of Pure Compounds and Mixtures

    Article • Journal of the American Chemical Society, March 1999, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  186. On the calculation of the chemical potential using the particle deletion scheme

    Article • Molecular Physics, March 1999, Taylor & Francis

    Professor Doros N. Theodorou

  187. On the calculation of the chemical potential using the particle deletion scheme

    Article • Molecular Physics, March 1999, Taylor & Francis

    Professor Doros N. Theodorou

  188. Elementary structural transitions in the amorphous Lennard-Jones solid using multidimensional transition-state theory

    Article • The Journal of Chemical Physics, November 1998, American Institute of Physics

    Professor Doros N. Theodorou

  189. Phase Equilibria of Mixtures Containing Chain Molecules Predicted through a Novel Simulation Scheme

    Article • Physical Review Letters, May 1998, American Physical Society (APS)

    Professor Doros N. Theodorou

  190. Molecular Simulation of the Pure n-Hexadecane Vapor−Liquid Equilibria at Elevated Temperature

    Article • Macromolecules, February 1998, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  191. Preface

    Article • Symposium - International Astronomical Union, January 1998, Cambridge University Press

    Professor Doros N. Theodorou

  192. Simulation of hydrocarbon diffusion in zeolites

    Article • January 1997, Elsevier

    Professor Doros N. Theodorou

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

    Article • Macromolecules, October 1995, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  194. Self-consistent field model of the polymer/diblock copolymer/polymer interface

    Article • Journal of the Chemical Society Faraday Transactions, January 1995, Royal Society of Chemistry

    Professor Doros N. Theodorou

  195. Investigation of the dynamics of benzene in silicalite using transition-state theory

    Article • January 1995, Elsevier

    Professor Doros N. Theodorou

  196. Editorial

    Article • Chemical Engineering Science, September 1994, Elsevier

    Professor Doros N. Theodorou

  197. A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite

    Article • The Journal of Physical Chemistry B, May 1994, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  198. Low-Occupancy Sorption Thermodynamics of Long Alkanes in Silicalite Via Molecular Simulation

    Article • January 1994, Elsevier

    Professor Doros N. Theodorou

  199. Static atomistic modelling of the structure and ring dynamics of bulk amorphous polystyrene

    Article • Macromolecular Theory and Simulations, January 1994, Wiley

    Professor Doros N. Theodorou

  200. Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene

    Article • Macromolecules, September 1993, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  201. Structural and electronic features of a Broensted acid site in H-ZSM-5

    Article • The Journal of Physical Chemistry B, June 1993, American Chemical Society (ACS)

    Professor Doros N. Theodorou

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

    Article • Molecular Physics, March 1993, Taylor & Francis

    Professor Doros N. Theodorou

  203. Stress tensor in model polymer systems with periodic boundaries

    Article • Die Makromolekulare Chemie Theory and Simulations, March 1993, Wiley

    Professor Doros N. Theodorou

  204. A chain of states method for investigating infrequent event processes occurring in multistate, multidimensional systems

    Article • The Journal of Chemical Physics, February 1993, American Institute of Physics

    Professor Doros N. Theodorou

  205. Molecular Simulations of Methane Adsorption in Silicalite

    Article • Molecular Simulation, December 1991, Taylor & Francis

    Professor Doros N. Theodorou

  206. Molecular dynamics simulation of a glassy polymer surface

    Article • Macromolecules, November 1991, American Chemical Society (ACS)

    Professor Doros N. Theodorou

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

    Article • The Journal of Physical Chemistry B, October 1991, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  208. Atomistic simulation of a glassy polymer/graphite interface

    Article • Macromolecules, July 1991, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  209. Analytical treatment of the volume and surface area of molecules formed by an arbitrary collection of unequal spheres intersected by planes

    Article • Molecular Physics, April 1991, Taylor & Francis

    Professor Doros N. Theodorou

  210. The effects of local structural relaxation on aluminum siting within H-ZSM-5

    Article • Catalysis Letters, January 1991, Springer Science + Business Media

    Professor Doros N. Theodorou

  211. Atomistic simulation of a glassy polymer surface

    Article • Macromolecules, October 1990, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  212. Variable-density model of polymer melt surfaces: structure and surface tension

    Article • Macromolecules, December 1989, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  213. Variable-density model of polymer melt/solid interfaces: structure, adhesion tension, and surface forces

    Article • Macromolecules, December 1989, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  214. Interfacial structure and dynamics of macromolecular liquids: a Monte Carlo simulation approach

    Article • Macromolecules, July 1989, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  215. Lattice models for bulk polymers at interfaces

    Article • Macromolecules, May 1988, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  216. Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 1. Theory

    Article • Macromolecules, May 1988, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  217. Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 2. Results for some representative chain architectures

    Article • Macromolecules, May 1988, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  218. Structure and thermodynamics of bulk homopolymer solid interfaces: a site lattice model approach

    Article • Macromolecules, May 1988, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  219. Local structure and the mechanism of response to elastic deformation in a glassy polymer

    Article • Macromolecules, February 1986, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  220. Atomistic modeling of mechanical properties of polymeric glasses

    Article • Macromolecules, January 1986, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  221. Detailed molecular structure of a vinyl polymer glass

    Article • Macromolecules, July 1985, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  222. Shape of unperturbed linear polymers: polypropylene

    Article • Macromolecules, June 1985, American Chemical Society (ACS)

    Professor Doros N. Theodorou

  223. Diffusion and reaction in blocked and high occupancy zeolite catalysts

    Article • Journal of Catalysis, September 1983, Elsevier

    Professor Doros N. Theodorou

  224. Elementary Steps and Mechanisms: Sections 5.3– 5.5

    Article • Wiley

    Professor Doros N. Theodorou

  225. Equilibration and Coarse-Graining Methods for Polymers

    Article • Springer Science + Business Media

    Professor Doros N. Theodorou

  226. Atomistic Monte Carlo simulation and continuum mean field theory of the structure and equation of state properties of alkane and polymer melts

    Article • Springer Science + Business Media

    Professor Doros N. Theodorou