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National Technical University of Athens
School of Chemical Engineering
Department of Materials Science and Engineering
Computational Materials Science and Engineering Group (Co.M.S.E.)
 
 
 
 
News

9-October-2017
On the 17th of September 2017, Prof. Doros N. Theodorou was awarded with the European Materials Medal, in recognition of development of new statistical mechanics-based molecular and multiscale simulation methods for the calculation of thermodynamic, structural, interfacial, and permeability properties of polymeric materials, and zeolites.

28-July-2017
Sincerest congratulations to our Master thesis student Dora Argyropoulou on winning a postgraduate studies scholarship of the Bodossaki Foundation.



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Publications
Research papers:  1980-1990  |  1990-2000  |  2000-2010  |  2010-Present
Book chapters, Reviews, Editorials
Textbooks

Research papers 1980 - 1990

[1] Theodorou, D.N.; Wei, J. "Diffusion and Reaction in Blocked and High Occupancy Zeolite Catalysts" J. Catal. 1983, 83, 205-224.
http://dx.doi.org/10.1016/0021-9517(83)90043-X
[2] Theodorou, D.N.; Suter, U.W. "Geometrical Considerations in Model Systems With Periodic Boundaries" J. Chem. Phys. 1985, 82, 955-966.
http://dx.doi.org/10.1063/1.448472
[3] Theodorou, D.N.; Suter, U.W. "Shape of Unperturbed Linear Polymers: Polypropylene" Macromolecules 1985, 18, 1206-1214.
http://dx.doi.org/10.1021/ma00148a028
[4] Theodorou, D.N.; Suter, U.W. "Detailed Molecular Structure of a Vinyl Polymer Glass" Macromolecules 1985, 18, 1467-1478.
http://dx.doi.org/10.1021/ma00149a018
[5] Theodorou, D.N.; Suter, U.W. "Atomistic Modeling of Mechanical Properties of Polymeric Glasses" Macromolecules 1986, 19, 139-154.
http://dx.doi.org/10.1021/ma00155a022
[6] Theodorou, D.N.; Suter, U.W. "Local Structure and the Mechanism of Response to Elastic Deformation in a Glassy Polymer" Macromolecules 1986, 19, 379-387.
http://dx.doi.org/10.1021/ma00156a026
[7] Theodorou, D.N. "Lattice Models for Bulk Polymers at Interfaces", Macromolecules 1988, 21, 1391-1400.
http://dx.doi.org/10.1021/ma00183a035
[8] Theodorou, D.N. "Structure and Thermodynamics of Bulk Homopolymer/Solid Interfaces: A Site Lattice Model Approach" Macromolecules 1988, 21, 1400-1410.
http://dx.doi.org/10.1021/ma00183a036
[9] Theodorou, D.N. "Microscopic Structure and Thermodynamic Properties of Bulk Copolymers and Surface Active Polymers at Interfaces. 1.Theory" Macromolecules 1988, 21, 1411-1421.
http://dx.doi.org/10.1021/ma00183a037
[10] Theodorou, D.N. "Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 2. Results for some representative chain architectures" Macromolecules 1988, 21, 1422-1436.
http://dx.doi.org/10.1021/ma00183a038
[11] Mansfield, K.F.; Theodorou, D.N. "Interfacial Structure and Dynamics of Macromolecular Liquids: A Monte Carlo Simulation Approach" Macromolecules 1989, 22, 3143-3152.
http://dx.doi.org/10.1021/ma00197a042
[12] Theodorou, D.N. "Variable Density Model of Polymer Melt Surfaces: Structure and Surface Tension" Macromolecules 1989, 22, 4578-4589.
http://dx.doi.org/10.1021/ma00202a033
[13] Theodorou, D.N. "Variable Density Model of Polymer Melt/Solid Interfaces: Structure, Adhesion Tension, and Surface Forces" Macromolecules 1989, 22, 4589-4597.
http://dx.doi.org/10.1021/ma00202a034

Research papers 1990 - 2000

[14] June, R.L.; Bell, A.T.; Theodorou, D.N. "Prediction of Low Occupancy Sorption of Alkanes in Silicalite" J. Phys. Chem. 1990, 94, 1508-1516.
http://dx.doi.org/10.1021/j100367a056
[15] Mansfield, K.F.; Theodorou, D.N. "Atomistic Simulation of a Glassy Polymer Surface" Macromolecules 1990, 23, 4430-4445.
http://dx.doi.org/10.1021/ma00222a016
[16] June, R.L.; Bell, A.T.; Theodorou, D.N. "A Molecular Dynamics Study of Methane and Xenon in Silicalite" J. Phys. Chem. 1990, 94, 8232-8240; erratum J. Phys. Chem. 1991, 95, 1014.
http://dx.doi.org/10.1021/j100384a047
http://dx.doi.org/10.1021/j100155a098 (erratum)
[17] Dodd, L.R.; Theodorou, D.N. "Analytical Treatment of the Volume and Surface Area of Molecules Formed by an Arbitrary Collection of Unequal Spheres Intersected by Planes" Mol. Phys. 1991, 72, 1313-1345.
http://dx.doi.org/10.1080/00268979100100941
[18] Mansfield, K.F.; Theodorou, D.N. "Atomistic Simulation of a Glassy Polymer/Graphite Interface" Macromolecules 1991, 24, 4295-4309.
http://dx.doi.org/10.1021/ma00015a011
[19] Snurr, R.Q.; June, R.L.; Bell, A.T.; Theodorou, D.N. "Molecular Simulations of Methane Adsorption in Silicalite" Molecular Simulation 1991, 8, 73-92.
http://dx.doi.org/10.1080/08927029108022468
[20] June, R.L.; Bell, A.T.; Theodorou, D.N. "Transition-state studies of xenon and sulfur hexafluoride diffusion in silicalite" J. Phys. Chem. 1991, 95, 8866-8878.
http://dx.doi.org/10.1021/j100175a083
[21] Mansfield, K.F.; Theodorou, D.N. "Molecular Dynamics Simulation of a Glassy Polymer Surface" Macromolecules 1991, 24, 6283-6294.
http://dx.doi.org/10.1021/ma00023a034
[22] Lonsinger, S.R.; Chakraborty, A.K.; Theodorou, D.N.; Bell, A.T. "The Effects of Local Structural Relaxation on Aluminum Siting Within H-ZSM-5" Catal. Lett. 1991, 11, 209-217.
http://dx.doi.org/10.1007/BF00764087
[23] June, R.L.; Bell, A.T.; Theodorou, D.N. "Molecular Dynamics Studies of Butane and Hexane in Silicalite" J. Phys. Chem. 1992, 96, 1051-1060.
http://dx.doi.org/10.1021/j100182a009
[24] Dodd, L.R.; Boone, T.D.; Theodorou, D.N. "A Concerted Rotation Algorithm for Atomistic Monte Carlo Simulation of Polymer Melts and Glasses" Mol. Phys. 1993, 78, 961-996.
http://dx.doi.org/10.1080/00268979300100641
[25] Theodorou, D.N.; Dodd, L.R.; Boone, T.D.; Mansfield, K.F. "Stress Tensor in Model Polymer Systems With Periodic Boundaries" Macromol. Theory Simul. 1993, 2, 191-238.
http://dx.doi.org/10.1002/mats.1993.040020204
[26] Sevick, E.M.; Bell, A.T.; Theodorou, D.N. "A Chain of States Method for Investigating Infrequent Event Processes Occurring in Multistate, Multidimensional Systems" J. Chem. Phys. 1993, 98, 3196-3212.
http://dx.doi.org/10.1063/1.464093
[27] Maginn, E.J.; Bell, A.T.; Theodorou, D.N. "Transport Diffusivity of Methane in Silicalite from Equilibrium and Nonequilibrium Simulations" J. Phys. Chem. 1993, 97, 4173-4181.
http://dx.doi.org/10.1021/j100118a038
[28] Cook, S.J.; Chakraborty, A. K.; Bell, A.T.; Theodorou, D.N. "Structural and Electronic Features of the Brönsted Acid Site in H-ZSM-5" J. Phys. Chem. 1993, 97, 6679-6685.
http://dx.doi.org/10.1021/j100127a018
[29] Greenfield, M.L.; Theodorou, D.N. "Geometric Analysis of Diffusion Pathways in Glassy and Melt Atactic Polypropylene" Macromolecules 1993, 26, 5461-5672.
http://dx.doi.org/10.1021/ma00072a026
[30] Snurr, R.Q.; Bell, A.T.; Theodorou, D.N. "Prediction of Adsorption of Aromatic Hydrocarbons in Silicalite from Grand Canonical Monte Carlo Simulations With Biased Insertions", J. Phys. Chem. 1993, 97, 13742-13752.
http://dx.doi.org/10.1021/j100153a051
[31] Rapold, R.F.; Suter, U.W.; Theodorou, D.N. "Static Atomistic Modeling of the Structure and Ring Dynamics of Bulk Amorphous Polystyrene" Macromol. Theory Simul. 1994, 3, 19-43.
http://dx.doi.org/10.1002/mats.1994.040030103
[32] Snurr, R.Q.; Bell, A.T.; Theodorou, D.N. "A Hierarchical Atomistic/Lattice Simulation Approach for the Prediction of Adsorption Thermodynamics of Benzene in Silicalite" J. Phys. Chem. 1994, 98, 5111-5119.
http://dx.doi.org/10.1021/j100070a028
[33] Snurr, R.Q.; Bell, A.T.; Theodorou, D.N. "Investigation of the Dynamics of Benzene in Silicalite Using Transition-State Theory" J. Phys. Chem. 1994, 98, 11948-11961.
http://dx.doi.org/10.1021/j100097a022
[34] Maginn, E.J.; Bell, A.T.; Theodorou, D.N. "Sorption Thermodynamics, Siting and Conformation of Long n-Alkanes in Silicalite as Predicted by Configurational-Bias Monte Carlo Integration" J. Phys. Chem. 1995, 99, 2057-2079.
http://dx.doi.org/10.1021/j100007a042
[35] Kyrlidis, A.; Cook, S.J.; Chakraborty, A.C.; Bell, A.T.; Theodorou, D.N. "Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites" J. Phys. Chem. 1995, 99, 1505-1515.
http://dx.doi.org/10.1021/j100005a022
[36] Fischel, L.B.; Theodorou, D.N. "Self-Consistent Field Model of the Polymer/Diblock Copolymer/Polymer Interface" J. Chem. Soc., Faraday Trans. 1995, 91, 2381-2402.
http://dx.doi.org/10.1039/FT9959102381
[37] Pant, P.V.K.; Theodorou, D.N. "Variable Connectivity Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts" Macromolecules 1995, 28, 7224-7234.
http://dx.doi.org/10.1021/ma00125a027
[38] Chassapis, C.S.; Petrou, J.K.; Petropoulos, J.H.; Theodorou, D.N. "Analysis of Computed Trajectories of Penetrant Micromolecules in a Simulated Polymeric Material" Macromolecules 1996, 29, 3615-3624.
http://dx.doi.org/10.1021/ma951474z
[39] Maginn, E.J.; Bell, A.T.; Theodorou, D.N. "Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulation Approach" J. Phys. Chem. 1996, 100, 7155-7173.
http://dx.doi.org/10.1021/jp953200j
[40] Spyriouni, T., Economou, I.G.; Theodorou, D.N. "Thermodynamics of Chain Fluids from Atomistic Simulation: A Test of the Chain Increment Method for Chemical Potential" Macromolecules 1997, 30, 4744-4755.
http://dx.doi.org/10.1021/ma970178e
[41] Greenfield, M.L.; Theodorou, D.N. "Coupling of Penetrant and Polymer Motions During Small-Molecule Diffusion in a Glassy Polymer" Molecular Simulation 1997, 19, 329-361.
http://dx.doi.org/10.1080/08927029708024161
[42] Provata, A.; Prassas, V.D.; Theodorou, D.N. "Surface Tension and Phase Coexistence Properties of the Lattice Fluid from a Virtual Site Removal Monte Carlo Strategy" J. Chem. Phys. 1997, 107, 5125-5140.
http://dx.doi.org/10.1063/1.474876
[43] Fischel, L. B.; Newman, J.; Theodorou, D. N. "Segment Density of a Block Copolymer Chain Tethered at Both Ends" J.Chem.Soc.FaradayTrans. 1997, 93, 4355-4370.
http://dx.doi.org/10.1039/A705898E
[44] Gray-Weale, A. A.; Henchman, R. H.; Gilbert, R. G.; Greenfield, M. L.; Theodorou, D. N. "Transition-State Theory Model for the Diffusion Coefficients of Small Penetrants in Glassy Polymers" Macromolecules 1997, 30, 7296-7306.
http://dx.doi.org/10.1021/ma970349f
[45] Spyriouni, T.; Economou, I. G.; Theodorou, D. N. "Molecular Simulation of the Pure n-Hexadecane Vapor-Liquid Equilibria at Elevated Temperature" Macromolecules 1998, 31, 1430-1431.
http://dx.doi.org/10.1021/ma9709157
[46] Boulougouris, G.C.; Economou, I.G.; Theodorou, D.N. "Engineering a Molecular Model for Water Phase Equilibrium over a Wide Temperature Range" J. Phys. Chem. B 1998, 102, 1029-1035.
http://dx.doi.org/10.1021/jp972582l
[47] Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Simulation of Polymer Melt Elasticity: Calculation of the Free Energy of an Oriented Polymer Melt" Macromolecules 1998, 31, 6310-6332.
http://dx.doi.org/10.1021/ma9714878
[48] Ullner, M.; Staikos, G.; Theodorou, D.N. "Monte Carlo Simulations of a Single Polyelectrolyte in Solution: Activity Coefficients of the Simple Ions and Application to Viscosity Measurements" Macromolecules 1998, 31, 7921-7933.
http://dx.doi.org/10.1021/ma9804388
[49] Spyriouni, T.; Economou, I.G.; Theodorou, D.N. "Phase Equilibria of Mixtures Containing Chain Molecules Through a Novel Simulation Scheme" Phys. Rev. Lett. 1998, 80, 4466-4469.
http://dx.doi.org/10.1103/PhysRevLett.80.4466
[50] Harmandaris, V.A.; Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts" Macromolecules 1998, 31, 7934-7943.
http://dx.doi.org/10.1021/ma980698p
[51] Antoniadis, S.J.; Samara, C.T.; Theodorou, D.N. "Molecular Dynamics of Atactic Polypropylene Melts" Macromolecules 1998, 31, 7944-7952.
http://dx.doi.org/10.1021/ma9807318
[52] Greenfield, M.L.; Theodorou, D.N. "Molecular Modeling of Methane Diffusion in Glassy Atactic Polypropylene via Multidimensional Transition State Theory" Macromolecules 1998, 31, 7068-7090.
http://dx.doi.org/10.1021/ma980750h
[53] Errington, J.R.; Boulougouris, G.C.; Economou, I.G.; Panagiotopoulos, A.Z.; Theodorou, D.N. "Molecular Simulation of Phase Equilibria for Water-Methane and Water-Ethane Mixtures" J. Phys. Chem. B 1998, 102, 8865-8873.
http://dx.doi.org/10.1021/jp981627v
[54] Kopsias, N.P.; Theodorou, D.N. "Elementary structural transitions in the amorphous Lennard-Jones solid using multidimensional transition-state theory" J. Chem. Phys. 1998, 109, 8573-8582.
http://dx.doi.org/10.1063/1.477522
[55] Reis, H.; Raptis, S.; Papadopoulos, M.G.; Janssen, R.H.C.; Theodorou, D.N.; Munn, R.W. "Calculation of macroscopic first and third-order optical susceptibilities for the benzene crystal" Theor. Chem. Acc. 1998, 99, 384-390.
http://dx.doi.org/10.1007/s002140050352
[56] Janssen, R.H.C.; Bomont, J.-M.; Theodorou, D.N., Raptis, S.; Papadopoulos, M.G. "Computer Simulation of the Linear and Nonlinear Optical Properties of Liquid Benzene: Its Local Fields, Refractive Index and 2nd Nonlinear Susceptibility" J. Chem. Phys. 1999, 110, 6463-6474.
http://dx.doi.org/10.1063/1.478549
[57] Boulougouris, G.C.; Economou, I.G.; Theodorou, D.N. "On the Calculation of the Chemical Potential Using the Particle Deletion Scheme" Mol. Phys. 1999, 96, 905-913.
http://dx.doi.org/10.1080/00268979909483030
[58] Spyriouni, T.; Economou, I.G.; Theodorou, D.N. "Molecular Simulation of α-Olefins Using a New United Atom Potential: Vapor-Liquid Equilibria of Pure Compounds and Mixtures" J. Am. Chem. Soc. 1999, 121, 3407-3413.
http://dx.doi.org/10.1021/ja982453y
[59] Gergidis, L.N.; Theodorou, D.N. "Molecular Dynamics Simulation of n-Butane-Methane Mixtures in Silicalite" J. Phys. Chem. B 1999, 103, 3380-3390.
http://dx.doi.org/10.1021/jp983680p
[60] Mavrantzas, V.G.; Boone, T.D.; Zervopoulou, E.; Theodorou, D.N. "End-Bridging Monte Carlo: A Fast Algorithm for Atomistic Simulation of Condensed Phases of Long Polymer Chains" Macromolecules 1999, 32, 5072-5096.
http://dx.doi.org/10.1021/ma981745g
[61] Gaub, M.; Fritzsche, S.; Haberlandt, R.; Theodorou, D.N. "Van Hove Function for Diffusion in Zeolites" J. Phys. Chem. B 1999, 103, 4721-4729.
http://dx.doi.org/10.1021/jp984177f
[62] Antoniadis, S.J.; Samara, C.T.; Theodorou, D.N. "Effect of Tacticity on the Molecular Dynamics of Polypropylene Melts" Macromolecules 1999, 32, 8635-8644.
http://dx.doi.org/10.1021/ma990888f
[63] Janssen, J.H.C.; Theodorou, D.N.; Raptis, S.; Papadopoulos, M.G. "Molecular Simulation of Static hyper-Rayleigh Scattering: A Calculation of the Depolarization Ratio and the Local Fields for Liquid Nitrobenzene" J. Chem. Phys. 1999, 111, 9711-9719.
http://dx.doi.org/10.1063/1.480305

Research papers 2000 - 2010

[64] Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Simulation of the Birefringence of Uniaxially Stretched Polyethylene Melts" Comp. Theor. Polym. Sci. 2000, 10, 1-13.
http://dx.doi.org/10.1016/S1089-3156(99)00027-6
[65] Terzis, A.F.; Theodorou, D.N., Stroeks, A. "Entanglement Network of the Polypropylene/Polyamide Interface. 1. Self-Consistent Field Model" Macromolecules 2000, 33, 1385-1396.
http://dx.doi.org/10.1021/ma991024x
[66] Terzis, A.F.; Theodorou, D.N.; Stroeks, A. "Entanglement Network of the Polypropylene/Polyamide Interface. 2. Network Generation" Macromolecules 2000, 33, 1397-1410.
http://dx.doi.org/10.1021/ma991025p
[67] Doxastakis, M.; Kitsiou, M.; Fytas, G.; Theodorou, D.N.; Hadjichristidis, N.; Meier, G.; Frick, B. "Component Segmental Mobility in an Athermal Polymer Blend: Quasielastic Incoherent Neutron Scattering vs Simulation" J. Chem. Phys. 2000, 112, 8687-8694.
http://dx.doi.org/10.1063/1.481471
[68] Gergidis, L.N.; Theodorou, D.N.; Jobic, H. "Dynamics of n-Butane-Methane Mixtures in Silicalite, Using Quasielastic Neutron Scattering and Molecular Dynamics Simulations" J. Phys. Chem. B 2000, 104, 5541-5552.
http://dx.doi.org/10.1021/jp0000073
[69] Harmandaris, V.A.; Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Molecular Dynamics Simulation of Stress Relaxation upon Cessation of Steady-State Uniaxial Elongational Flow" Macromolecules 2000, 33, 8062-8076.
http://dx.doi.org/10.1021/ma9918598
[70] Boulougouris, G.C.; Errington, J.R.; Economou, I.G.; Panagiotopoulos, A.Z.; Theodorou, D.N. "Molecular Simulation of Phase Equilibria for Water-n-Butane and Water-n-Hexane Mixtures" J. Phys. Chem. B 2000, 104, 4958-4963.
http://dx.doi.org/10.1021/jp994063j
[71] Rabias, I.; Howlin, B.J.; Provata, A.; Theodorou, D.N. "Modeling of structural and vibrational properties of poly(p-phenylene) and polypyrrole using molecular orbital methods" MolecularSimulation 2000, 24, 95-109.
http://dx.doi.org/10.1080/08927020008024190
[72] Karayiannis, N. Ch.; Mavrantzas, V.G.; Theodorou, D.N. "Diffusion of small molecules in disordered media: Study of the effect of kinetic and spatial heterogeneities" Chem. Eng. Sci. 2001, 56, 2789-2801.
http://dx.doi.org/10.1016/S0009-2509(00)00510-8
[73] Mavrantzas, V.G.; Theodorou, D.N. "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" Macromol. Theory Simul. 2000, 9, 500-515.
http://dx.doi.org/10.1002/1521-3919(20001101)9:8<500::AID-MATS500>3.0.CO;2-1
[74] Reis, H.; Papadopoulos, M.G.; Theodorou, D.N. "Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories" J. Chem. Phys. 2001, 114, 876-881.
http://dx.doi.org/10.1063/1.1327261
[75] Makrodimitris, K.; Papadopoulos, G.K.; Theodorou, D.N. "Prediction of Permeation Properties of CO2 and N2 through Silicalite via Molecular Simulations" J. Phys. Chem. B 2001, 105, 777-788.
http://dx.doi.org/10.1021/jp002866x
[76] Faller, R.; Müller-Plathe, F.; Doxastakis, M.; Theodorou, D. "Local Structure and Dynamics of trans-Polyisoprene Oligomers" Macromolecules 2001, 34, 1436-1448.
http://dx.doi.org/10.1021/ma0016782
[77] Zervopoulou, E.; Mavrantzas, V.G.; Theodorou, D.N. "A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene" J. Chem. Phys. 2001, 115, 2860-2875.
http://dx.doi.org/10.1063/1.1383050
[78] Boulougouris, G.C.; Voutsas, E.C.; Economou, I.G.; Theodorou, D.N.; Tassios, D.P. "Henry's Constant Analysis for Water and Nonpolar Solvents from Experimental Data, Macroscopic Models, and Molecular Simulation" J. Phys. Chem. B 2001, 105, 7792-7798.
http://dx.doi.org/10.1021/jp010426f
[79] Rabias, I.; Langlois, C.; Provata, A.; Howlin, B.J.; Theodorou, D.N. "Linking the atomistic scale and the mesoscale: molecular orbital and solid state packing calculations on poly(p-phenylene)" Polymer 2002, 43, 185-193.
http://dx.doi.org/10.1016/S0032-3861(01)00587-0
[80] Boulougouris, G.C.; Economou, I.G.; Theodorou, D.N. "Calculation of the chemical potential of chain molecules using the staged particle deletion scheme" J. Chem. Phys. 2001, 115, 8231-8237.
http://dx.doi.org/10.1063/1.1405849
[81] Doxastakis, M.; Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts I. Single temperature end-bridging Monte Carlo simulations" J. Chem. Phys. 2001, 115, 11339-11351.
http://dx.doi.org/10.1063/1.1416490
[82] Doxastakis, M.; Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts II. Parallel tempering end-bridging Monte Carlo simulations" J. Chem. Phys. 2001, 115, 11352-11361.
http://dx.doi.org/10.1063/1.1416491
[83] Greenfield, M.L.; Theodorou, D.N. "Coarse-Grained Molecular Simulation of Penetrant Diffusion in a Glassy Polymer Using Reverse and Kinetic Monte Carlo" Macromolecules 2001, 34, 8541-8553.
http://dx.doi.org/10.1021/ma002157h
[84] Uhlherr, A.; Mavrantzas, V.G.; Doxastakis, M.; Theodorou, D.N. "Directed Bridging Methods for Atomistic Monte Carlo Simulations of Bulk Polymers" Macromolecules 2001, 34, 8554-8568.
[85] Harmandaris, V.A.; Doxastakis, M.; Mavrantzas, V.G.; Theodorou, D.N. "Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts" J. Chem. Phys. 2002, 116, 436-446.
http://dx.doi.org/10.1063/1.1416872
[86] Terzis, A.F.; Theodorou, D.N.; Stroeks, A. "Entanglement Network of the Polypropylene/Polyamide Interface 3. Deformation to Fracture" Macromolecules 2002, 35, 508-521.
http://dx.doi.org/10.1021/ma010691z
[87] Uhlherr, A.; Doxastakis, M.; Mavrantzas, V.G.; Theodorou, D.N.; Leak, S.J.; Adam, N.E.; Nyberg, P.E. "Atomic structure of a high polymer melt" Europhys. Lett. 2002, 57, 506-511.
http://dx.doi.org/10.1209/epl/i2002-00490-0
[88] Uhlherr, A.; Leak, S.J.; Adam, N.E.; Nyberg, P.E.; Doxastakis, M.; Mavrantzas, V.G.; Theodorou, D.N. "Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors" Comput. Phys. Commun. 2002, 144, 1-22.
http://dx.doi.org/10.1016/S0010-4655(01)00464-7
[89] Karayiannis, N.Ch.; Mavrantzas, V.G.; Theodorou, D.N. "A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture" Phys. Rev. Lett. 2002, 88, 105503.
http://dx.doi.org/10.1103/PhysRevLett.88.105503
[90] Retsos, H.; Terzis, A.F.; Anastasiadis, S.H.; Anastassopoulos, D.L.; Toprakcioglu, C.; Theodorou, D.N.; Smith, G.S.; Menelle, A.; Gill, R.E.; Hadziioannou, G.; Gallot, Y. "Mushrooms and Brushes in Thin Films of Diblock Copolymer/Homopolymer Mixtures" Macromolecules 2002, 35, 1116-1132.
http://dx.doi.org/10.1021/ma011174j
[91] Harmandaris, V.A.; Angelopoulou, D.; Mavrantzas, V.G. ; Theodorou, D.N. "Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures" J. Chem. Phys. 2002, 116, 7656-7665.
http://dx.doi.org/10.1063/1.1466472
[92] Ahumada, O.; Theodorou, D.N.; Triolo, A.; Arrighi, V.; Karatasos, C.; Ryckaert, J.-P. "Segmental dynamics of atactic polypropylene as revealed by molecular simulations and quasielastic neutron scattering" Macromolecules 2002, 35, 7110-7124.
http://dx.doi.org/10.1021/ma011807u
[93] Karayiannis, N.Ch.; Giannousaki, A.E.; Mavrantzas, V.G.; Theodorou, D.N. "Atomistic Monte Carlo of strictly monodisperse polyethylene melts through a generalized chain bridging algorithm" J. Chem. Phys. 2002, 117, 5465-5479.
http://dx.doi.org/10.1063/1.1499480
[94] Makrodimitris, K.; Papadopoulos, G.K.; Philippopoulos, C.; Theodorou, D.N. "Parallel tempering method for reconstructing isotropic and anisotropic porous media" J. Chem. Phys. 2002, 117, 5876-5884.
http://dx.doi.org/10.1063/1.1501579
[95] Harmandaris, V.A.; Mavrantzas, V.G.; Theodorou, D.N.; Kröger, M.; Ramírez, J.; Öttinger, H.C.; Vlassopoulos, D. "Crossover from the Rouse to the entangled polymer melt regime: Signals from long, detailed atomistic molecular dynamics simulations, supported by rheological experiments" Macromolecules 2003, 36, 1376-1387.
http://dx.doi.org/10.1021/ma020009g
[96] Arialdi, G., Ryckaert, J.-P.; Theodorou, D.N. "On the separation between torsion-vibration and conformational relaxation processes in the incoherent intermediate scattering function of polyethylene" Chem. Phys. 2003, 292, 371-382.
http://dx.doi.org/10.1016/S0301-0104(03)00174-5
[97] Doxastakis, M.; Theodorou, D.N.; Fytas, G.; Kremer, F.; Faller, R.; Müller-Plathe, F.; Hadjichristidis, N. "Chain and local dynamics of polyisoprene as probed by experiments and computer simulations" J. Chem. Phys. 2003, 119, 6883-6894.
http://dx.doi.org/10.1063/1.1603720
[98] Gestoso, P.; Nicol, E.; Doxastakis, M.; Theodorou, D.N. "Atomistic Monte Carlo simulation of polybutadiene isomers: cis-1,4-polybutadiene and 1,2-polybutadiene" Macromolecules 2003, 36, 6925-6938.
http://dx.doi.org/10.1021/ma034033l
[99] Eilmes, A.; Munn, R.W.; Mavrantzas, V.G.; Theodorou, D.N.; Góra, A. "Microscopic calculation of the static electric susceptibility of polyethylene" J. Chem. Phys. 2003, 119, 11458-11466.
http://dx.doi.org/10.1063/1.1623181
[100] Raptis, V.E.; Economou, I.G.; Theodorou, D.N.; Petrou, J.; Petropoulos, J.H. "Molecular dynamics simulation of structure and thermodynamic properties of poly(dimethylsilaethylene) and hydrocarbon solubility therein: Towards the development of novel membrane materials for hydrocarbon separation" Macromolecules 2004, 37, 1102-1112.
http://dx.doi.org/10.1021/ma034332a
[101] Daoulas, K. Ch.; Theodorou, D.N.; Roos, A.; Creton, C. "Experimental and self-consistent field theoretical study of styrene block copolymer self-adhesive materials" Macromolecules 2004, 37, 5093-5109.
http://dx.doi.org/10.1021/ma035383a
[102] Karayiannis, K. Ch.; Mavrantzas, V.G.; Theodorou, D.N. "Detailed atomistic simulation of the segmental dynamics and barrier properties of amorphous poly(ethylene terephthalate) and poly(ethylene isophthalate)" Macromolecules 2004, 37, 2978-2995.
http://dx.doi.org/10.1021/ma0352577
[103] Papadopoulos, G.K.; Jobic, H.; Theodorou, D.N. "Transport diffusivity of N2 and CO2 in silicalite: Coherent quasielastic neutron scattering measurements and molecular dynamics simulations" J. Phys. Chem. B 2004, 108, 12748-12756.
http://dx.doi.org/10.1021/jp049265g
[104] Wick, C.D. and Theodorou, D.N. "Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties of poly(ethylene oxide)" Macromolecules 2004, 37, 7026-7033.
http://dx.doi.org/10.1021/ma049193r
[105] Peristeras, L.D.; Economou, E.G.; Theodorou, D.N. "Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves" Macromolecules 2005, 38, 386-397.
http://dx.doi.org/10.1021/ma048364p
[106] Tsolou, G.; Mavrantzas, V.G.; Theodorou, D.N. "Detailed atomistic molecular dynamics simulation of cis-1,4 polybutadiene" Macromolecules 2005, 38, 1478-1492.
http://dx.doi.org/10.1021/ma0491210
[107] Daoulas, K.Ch.; Theodorou, D.N.; Harmandaris, V.A.; Karayiannis, N. Ch.; Mavrantzas, V.G. "Self-consistent field study of compressible, semi-flexible melts, adsorbed on a solid substrate and comparison with atomistic simulations" Macromolecules 2005, 38, 7134-7149.
http://dx.doi.org/10.1021/ma050218b
[108] Kortunov, P.; Vasenkov, S.; Kärger, J.; Elía, M.F.; Perez, M., Stöcker, M.; Papadopoulos, G.K.; Theodorou, D.; Drescher, B.; McElhiney, G.; Bernauer, B.; Krystl, V.; Kocirik, M.; Zikánová, A.; Jirglová, H.; Berger, C.; Gläser, R.; Weitkamp, J.; Hansen, E.W. "Diffusion in fluid catalytic cracking catalysts on various displacement scales and its role in catalytic performance" Chem. Mater. 2005, 17, 2466-2474.
http://dx.doi.org/10.1021/cm050031z
[109] Economou, I.G.; Raptis, V.E.; Melissas, V.S.; Theodorou, D.N., Petrou, J.; Petropoulos, J.H. "Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation" Fluid Phase Equilib. 2005, 228-229, 15-20.
http://dx.doi.org/10.1016/j.fluid.2004.08.026
[110] Kortunov, P.; Vasenkov, S.; Kärger, J.; Elía, M.F.; Perez, M., Stöcker, M.; Papadopoulos, G.K.; Theodorou, D.; Drescher, B.; McElhiney, G.; Bernauer, B.; Krystl, V.; Kocirik, M.; Zikánová, A.; Jirglová, H.; Berger, C.; Gläser, R.; Weitkamp, J.; Hansen, E.W. "Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts" Magn. Reson. Imaging 2005, 23, 233-237.
http://dx.doi.org/10.1016/j.mri.2004.11.016
[111] Zacharopoulos, N.; Vergadou, N.; Theodorou, D.N. "Coarse-graining using pre-tabulated potentials: Liquid benzene" J. Chem. Phys. 2005, 122, 244111.
http://dx.doi.org/10.1063/1.1948370
[112] Wick, C.D.; Siepmann, J.I.; Theodorou, D.N. "Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2" J. Am. Chem. Soc. 2005, 127, 12338-12342.
http://dx.doi.org/10.1021/ja0510008
[113] Theodorou, D.N. "A reversible minimum-to-minimum mapping method for the calculation of free-energy differences" J. Chem. Phys. 2006, 124, 034109.
http://dx.doi.org/10.1063/1.2138701
[114] Jobic, H. and Theodorou, D.N. "Diffusion of long n-alkanes in silicalite. A comparison between neutron scattering experiments and hierarchical simulation results" J. Phys. Chem. B 2006, 110, 1964-1967.
http://dx.doi.org/10.1021/jp056924w
[115] Tzoumanekas, C.; Theodorou, D.N. "Topological analysis of linear polymer melts: A statistical approach" Macromolecules 2006, 39, 4592-4603.
http://dx.doi.org/10.1021/ma0607057
[116] Uhlherr, A.; Theodorou, D.N. "Accelerating molecular simulations by reversible mapping between local minima" J. Chem. Phys. 2006, 125, 084107.
http://dx.doi.org/10.1063/1.2336781
[117] Leyssale, J.-M.; Papadopoulos, G.K.; Theodorou, D.N. "Sorption thermodynamics of CO2, N2, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations" J. Phys. Chem. B 2006, 110, 22742-22753.
http://dx.doi.org/10.1021/jp064918+
[118] Kamio, K.; Moorthi, K.; Theodorou, D.N. "Coarse-grained end bridging Monte Carlo simulations of poly(ethylene terephthalate) melt" Macromolecules 2007, 40, 710-722.
http://dx.doi.org/10.1021/ma060803s
[119] Logotheti, G.E.; Theodorou, D.N. "Segmental and chain dynamics of isotactic polypropylene melts" Macromolecules 2007, 40, 2235-2245.
http://dx.doi.org/10.1021/ma062234u
[120] Papadopoulos, G.K.; Theodorou, D.N.; Vasenkov, S.; Kärger, J. "Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: Comparison with pulsed field gradient NMR measurements" J. Chem. Phys. 2007, 126, 094702.
http://dx.doi.org/10.1063/1.2567129
[121] Peristeras, L.D.; Rissanou, A.N.; Economou, I.G.; Theodorou, D.N. "Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends" Macromolecules 2007, 40, 2904-2914.
http://dx.doi.org/10.1021/ma0627121
[122] 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.
http://dx.doi.org/10.1021/ma0700983
[123] Johansson, E.; Bolton, K.; Theodorou, D.N.; Ahlström, P. "Monte Carlo simulations of equilibrium solubilities and structure of water in n-alkanes and polyethylene" J. Chem. Phys. 2007, 126, 224902.
http://dx.doi.org/10.1063/1.2745296
[124] Boulougouris, G.C.; Theodorou, D.N. "Dynamical Integration of a Markovian Web: A first passage time approach" J. Chem. Phys. 2007, 127, 084903.
http://dx.doi.org/10.1063/1.2753153
[125] Johansson. E.; Bolton, K.; Theodorou, D.N.; Ahlström, P. "Formation of rodlike structures of water between oppositely charged ions in decane and polyethylene" J. Chem. Phys. 2007, 127, 191101.
http://dx.doi.org/10.1063/1.2811721
[126] Sant, M.; Papadopoulos, G.K.; Theodorou, D.N. "A second-order Markov process for modeling diffusion through spatial discretization" J. Chem. Phys. 2008, 128, 024504.
http://dx.doi.org/10.1063/1.2813416
[127] Ramos, J.; Peristeras, L.D.; Theodorou, D.N. "Monte Carlo Simulation of Short Chain Branched Polyolefins in the Molten State" Macromolecules 2007, 40, 9640-9650.
http://dx.doi.org/10.1021/ma071615k
[128] Ramos, J.; Vega, J.F.; Theodorou, D.N. "Entanglement relaxation time in polyethylene: Simulation versus experimental data" Macromolecules 2008, 41, 2959-2962.
http://dx.doi.org/10.1021/ma702445e
[129] Tsalikis, D.G.; Lempesis, N.; Boulougouris, G.C.; Theodorou, D.N. "On the role of inherent structures in glass-forming materials I. The vitrification process" J. Phys. Chem. B 2008, 112, 10619-10627.
http://dx.doi.org/10.1021/jp801296k
[130] Tsalikis, D.G.; Lempesis, N.; Boulougouris, G.C.; Theodorou, D.N. "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" J. Phys. Chem. B 2008, 112, 10628-10637.
http://dx.doi.org/10.1021/jp8013223
[131] Pantatosaki, E.; Jobic, H.; Papadopoulos, G.K.; Theodorou, D.N. "Combined atomistic simulation and quasielastic neutron scattering study of the low-temperature dynamics of hydrogen and deuterium confined in NaX zeolite" J. Phys. Chem. B 2008, 112, 11708-11715.
http://dx.doi.org/10.1021/jp8018342
[132] Papadopoulos, G.K.; Theodorou, D.N. "Simulation studies of methane, carbon dioxide, hydrogen, and deuterium in ITQ-1 and NaX zeolites" Mol. Simul. 2009, 35, 79-89.
http://dx.doi.org/10.1080/08927020802468380
[133] 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.
http://dx.doi.org/10.1021/ma8015294
[134] Boulougouris, G.C.; Theodorou, D.N. "Probing subglass relaxation in polymers via a geometric representation of probabilities, observables, and relaxation modes in discrete stochastic systems" J. Chem. Phys. 2009, 130, 044905.
http://dx.doi.org/10.1063/1.3063118
[135] 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.
http://dx.doi.org/10.1021/jp902829j
[136] Tzoumanekas, C.; Lahmar, F.; Rousseau, B.; Theodorou, D.N. "Onset of entanglements revisited. Topological analysis" Macromolecules 2009, 42, 7474-7484.
http://dx.doi.org/10.1021/ma901131c
[137] Lahmar, F.; Tzoumanekas, C.; Theodorou, D.N.; Rousseau, B. "Onset of entanglements revisited. Dynamical analysis" Macromolecules 2009, 42, 7485-7494.
http://dx.doi.org/10.1021/ma9011329

Research papers 2010 - Present

[138] Sant, M.; Papadopoulos, G.K.; Theodorou, D.N. "Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement" J.Chem.Phys. 2010, 132, 134108.
http://dx.doi.org/10.1063/1.3370344
[139] Tsalikis, D.G.; Lempesis, N.; Boulougouris, G.C.; Theodorou, D.N. "Efficient parallel decomposition of dynamical sampling in glass-forming materials based on an "on-the-fly" definition of metabasins" J. Chem. Theory Comput. 2010, 6, 1307-1322.
http://dx.doi.org/10.1021/ct9004245
[140] De Angelis, M.G.; Boulougouris, G.C.; Theodorou, D.N. "Prediction of infinite dilution benzene solubility in linear polyethylene melts via the Direct Particle Deletion method" J. Phys. Chem. B 2010, 114, 6233-6246.
http://dx.doi.org/10.1021/jp910132j
[141] Tsalikis, D.G.; Lempesis, N.; Boulougouris, G.C.; Theodorou, D.N. "Temperature-accelerated dynamics in glass-forming materials" J. Phys. Chem. B 2010, 114, 7844-7863.
http://dx.doi.org/10.1021/jp908975d
[142] Romanos, N.A.; Theodorou, D.N. "Crystallization and melting simulations of oligomeric a1 isotactic polypropylene" Macromolecules 2010, 43, 5455-5469.
http://dx.doi.org/10.1021/ma100677f
[143] Boulougouris, G.C.; Peristeras, L. ; Economou, I.G. ; Theodorou, D.N. "Predicting phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations" J. Supercrit. Fluids 2010, 55, 503-509.
http://dx.doi.org/10.1016/j.supflu.2010.09.024
[144] Megariotis, G.; Vyrkou, A.; Leygue, A.; Theodorou, D.N. "Systematic coarse-graining of 4-cyano-4'-pentylbiphenyl" Ind. Eng. Chem. Res. 2011, 50, 546-556.
http://dx.doi.org/10.1021/ie901957r
[145] 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.
http://dx.doi.org/10.1016/j.eurpolymj.2010.09.017
[146] 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.
http://dx.doi.org/10.1021/ma102833u
[147] Panagiotou, E.; Tzoumanekas, C.; Lambropoulou, S.; Millett, K.C.; Theodorou, D.N. "A Study of the entanglement in systems with periodic boundary conditions" Prog. Theor. Phys. Suppl. 2011, 191, 172-181.
http://dx.doi.org/10.1143/PTPS.191.172
[148] Lempesis, N.; Tsalikis, D.G.; Boulougouris, G.C.; Theodorou, D.N. "Lumping analysis for the prediction of long-time dynamics: From monomolecular reaction systems to inherent structure dynamics in glassy materials" J. Chem. Phys. 2011, 135, 204507.
http://dx.doi.org/10.1063/1.3663207
[149] Kolokathis, P.D.; Theodorou, D.N. "On solving the master equation in spatially periodic systems" J. Chem. Phys. 2012, 137, 034112.
http://dx.doi.org/10.1063/1.4733291
[150] 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.
http://dx.doi.org/10.1021/ma301322v
[151] Anogiannakis, S.; Tzoumanekas, C.; Theodorou, D.N. "Microscopic description of entanglements in polyethylene networks and melts: Strong, weak, pairwise, and collective attributes" Macromolecules 2012, 45, 9475-9492.
http://dx.doi.org/10.1021/ma300912z
[152] Lempesis, N.; Boulougouris, G.C.; Theodorou, D.N. "Temporal disconnectivity of the energy landscape in glassy systems" J. Chem. Phys. 2013, 138, 12A545.
http://dx.doi.org/10.1063/1.4792363
[153] Vogiatzis, G.G.; Theodorou, D.N. "Structure of polymer layers grafted to nanoparticles in silica-polystyrene nanocomposites" Macromolecules 2013, 46, 4670-4683.
http://dx.doi.org/10.1021/ma400107q
[154] 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.
http://dx.doi.org/10.1134/S1811238213050020
[155] 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.
http://dx.doi.org/10.1080/00268976.2013.825018
[156] Vogiatzis G.G.; Theodorou, D.N. "Local segmental dynamics and stresses in polystyrene-C60 mixtures" Macromolecules 2014, 47, 387-404.
http://dx.doi.org/10.1021/ma402214r
[157] Kolokathis, P.D.; Pantatosaki, E.; Gatsiou, C.-A.; Jobic, H.; Papadopoulos, G.K.; Theodorou, D.N. "Dimensionality reduction of free energy profiles of benzene in silicalite-1: Calculation of diffusion coefficients using transition state theory" Mol. Simul. 2014, 40, 80-100.
http://dx.doi.org/10.1080/08927022.2013.840895
[158] 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.
http://dx.doi.org/10.1021/ma501454t
[159] Skountzos, E.N.; Anastassiou, A.; Mavrantzas, V.G.; Theodorou, D.N. "Determination of the mechanical properties of a poly(methyl methacrylate) nanocomposite with functionalized graphene sheets through detailed atomistic simulations" Macromolecules 2014, 47, 8072-8088.
http://dx.doi.org/10.1021/ma501769
[160] Moorthi, K.; Kamio, K.; Ramos, J.; Theodorou, D.N. "Monte Carlo simulations of structure and entanglements in polymer melts" Mol. Simul. 2015, 41, 993-995.
http://dx.doi.org/10.1080/08927022.2014.931583
[161] Ziogos, O.G.; Theodorou, D.N. "Molecular Dynamics Simulations of Alkyl Substituted Nanographene Crystals" Mol. Phys. 2015, 113, 2776-2790.
http://dx.doi.org/10.1080/00268976.2014.996617
[162] Mathioudakis, I.G.; Vogiatzis, G.G.; Tzoumanekas, C.; Theodorou, D.N. "Molecular Modeling and Simulation of Polymer Nanocomposites at Multiple Length Scales" IEEE Trans. Nanotechnol. 2016, 15, 416-422.
http://dx.doi.org/10.1109/TNANO.2016.2538460
[163] Romanos, N.A.; Theodorou, D.N. "Melting point and solid-liquid coexistence properties of α1 isotactic polypropylene as functions of its molar mass: A molecular dynamics study" Macromolecules 2016, 49, 4663-4673.
http://dx.doi.org/10.1021/acs.macromol.6b00819
[164] Mathioudakis, I.G.; Vogiatzis, G.G.; Tzoumanekas, C.; Theodorou, D.N. "Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state" Soft Matter 2016, 12, 7585-7605.
http://dx.doi.org/10.1039/C6SM01536K
[165] Kolokathis, P.D.; Káli, G.; Jobic, H.; Theodorou, D.N. "Diffusion of Aromatics in Silicalite-1: Experimental and Theoretical Evidence of Entropic Barriers" J. Phys. Chem. C 2016, 120, 21410-21426.
http://dx.doi.org/10.1021/acs.jpcc.6b05462

Book chapters, Review papers, Editorials  

[1] Mansfield, K.F.; Theodorou, D.N. "Molecular Mechanics Simulation of Glassy Polymers at Interfaces", in Computer Simulation of Polymers; Roe, R.-J., Ed.; Prentice-Hall: Englewood Cliffs, 1991; pp 122-140.
[2] Theodorou, D.N. "Molecular and Computer Modeling of Polymer Surfaces and Polymer/Solid Interfaces", in Physics of Polymer Surfaces and Interfaces; Sanchez, I.C., Ed.; Butterworth-Heinemann, Boston and Manning, Greenwich, CT, 1992; pp 139-162.
[3] Theodorou, D.N. "Modeling of Polymer Structure and Properties", in Encyclopedia for Advanced Materials; Bloor, D.; Brook, R.J.; Flemings, M.C.; Mahajan, S., Eds.; Pergamon Press: Oxford, 1994.
[4] Dodd, L.R.; Theodorou, D.N. "Atomistic Monte Carlo Simulation and Continuum Mean Field Theory of the Structure and Equation of State Properties of Alkane and Polymer Melts", in Atomistic Modeling of Physical Properties; Monnerie, L.M.; Suter, U.W., Eds.; Advances in Polymer Science No 116; Springer-Verlag: Berlin, 1994; pp 249-281.
http://dx.doi.org/10.1007/BFb0080201
[5] Theodorou, D.N. "Symposium in Print on Molecular Modeling", Editorial, Chem. Eng. Sci. 1994, 49, 2715-2716.
http://dx.doi.org/10.1016/0009-2509(94)85060-7
[6] Theodorou, D.N. "Molecular Simulations of Sorption and Diffusion in Amorphous Polymers", in Diffusion in Polymers; Neogi, P., Ed.; Marcel Dekker, 1996; pp 67-142.
[7] Theodorou, D.N.; Snurr, R.Q.; Bell, A.T. "Molecular Dynamics and Diffusion in Microporous Materials", in Comprehensive Supramolecular Chemistry; Alberti, G. and Bein, T., Eds.; Elsevier Science: Oxford, 1996; Vol. 7; pp 507-548.
[8] Bell, A.T.; Maginn, E.J.; Theodorou, D.N. "Molecular Simulation of Adsorption and Diffusion in Zeolites", in Handbook of Heterogeneous Catalysis; Ertl, G.; Knözinger, H.; Weitkamp, J., Eds.; VCH: Weinheim, 1997; Vol. 3, pp 1165-1188.
[9] Theodorou, D.N. "Transition-state theory investigations of small molecule diffusion in glassy polymers", in Classical and Quantum Dynamics in Condensed Phase Simulations; Berne, B.J.; Ciccotti, G.; Coker, D.F., Eds.; World Scientific: Singapore, 1998; pp 211-249.
http://dx.doi.org/10.1142/9789812839664_0010
[10] Uhlherr, A.; Theodorou, D.N. "Hierarchical simulation approach to structure and dynamics of polymers", Current Opinion in Solid State and Materials Science 1998, 3, 544-551.
http://dx.doi.org/10.1016/S1359-0286(98)80023-5
[11] Rutledge, G.C.; Theodorou, D.N. "Interdisciplinary Workshop on Molecular Modeling of Polymers" Preface, Macromol. Symp. 1998, 133, 1-112.
http://dx.doi.org/10.1002/masy.19981330102
[12] Theodorou, D.N. "Hierarchical Modeling of Polymers" SIMU Program Newsletter, Issue 1, Spring 2000, pp 19-40.
[13] Theodorou, D.N. "Variable Connectivity Monte Carlo Algorithms for the Atomistic Simulation of Long-Chain Polymer Systems", in Bridging Time Scales: Molecular Simulations for the Next Decade; Nielaba, P.; Mareschal, M.; Ciccotti, G., Eds.; Springer-Verlag: Berlin, 2002; pp 69-128.
http://dx.doi.org/10.1007/3-540-45837-9_3
[14] Theodorou, D.N. "Polymers at Surfaces and Interfaces", in Computer Simulations of Surfaces and Interfaces; Dünweg, B.; Landau, D.P.; Milchev, A., Eds.; Kluwer Academic Publishers (NATO Science Series II/114): Dordrecht, 2003; pp 329-419.
http://dx.doi.org/10.1007/978-94-010-0173-1_19
[15] Theodorou, D.N. "Understanding and predicting structure-property relations in polymeric materials through molecular simulations" Mol. Phys. 2004, 102, 147-166.
http://dx.doi.org/10.1080/00268970310001640085
[16] Theodorou, D.N. "Multiscale Modeling of Polymers", perspective 15 in Handbook of Materials Modeling. Volume I: Methods and Models; Yip, S., Ed.; Springer, 2005; pp 2757-2761.
http://dx.doi.org/10.1007/978-1-4020-3286-8_157
[17] Theodorou, D.N. "Hierarchical modeling of amorphous polymers", Comp. Phys. Commun. 2005, 169, 82-88.
http://dx.doi.org/10.1016/j.cpc.2005.03.020
[18] Theodorou, D.N. "Principles of molecular simulation of gas transport in polymers", in Materials Science of Membranes for Gas and Vapor Separation; Yampolskii, Yu.; Pinnau, I.; Freeman, B.D., Eds.; John Wiley: Hoboken, NJ, 2006; pp 49-94.
http://dx.doi.org/10.1002/047002903X.ch2
[19] Theodorou, D.N. "Equilibration and coarse-graining methods for polymers", in Computer Simulations in Condensed Matter: From Materials to Chemical Biology; Lecture Notes in Physics; Ferrario, M., Ciccotti, G., Binder, K., Eds.; Springer: Berlin, 2006; pp 419-448.
http://dx.doi.org/10.1007/3-540-35284-8_16
[20] Tzoumanekas, C.; Theodorou, D.N. "From atomistic simulations to slip-link models of entangled polymer melts: Hierarchical strategies for the prediction of rheological properties" Current Opinion in Solid State and Materials Science 2006, 10, 61-72.
http://dx.doi.org/10.1016/j.cossms.2006.11.003
[21] Jobic, H.; Theodorou, D.N. "Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites" Microp. Mesop. Mater. 2007, 102, 21-50.
http://dx.doi.org/10.1016/j.micromeso.2006.12.034
[22] Theodorou, D.N. "Hierarchical modeling of polymeric materials" Chem. Eng. Sci. 2007, 62, 5697-5714.
http://dx.doi.org/10.1016/j.ces.2007.04.048
[23] Papadopoulos, G.K.; Theodorou, D.N. "Computer Simulation of Sorption and Transport in Zeolites", in Handbook of Heterogeneous Catalysis, 2nd Edition; Ertl, G.; Knözinger, H.; Schüth, F.; Weitkamp, J.; Eds.; Wiley-VCH: Weinheim, 2008; Chapter 5.5.2; pp 1662-1676.
http://dx.doi.org/10.1002/9783527610044.hetcat0090
[24] Stallmach, F.; Snurr, R.Q.; Stöcker, M.; Theodorou, D.N. "Diffusion in Micropores", Editorial, Microp. Mesop. Mater. 2009, 125, 1-2.
http://dx.doi.org/10.1016/j.micromeso.2009.03.027
[25] Theodorou, D.N. "Progress and outlook in Monte Carlo Simulations" Ind. Eng. Chem. Res. 2010, 49, 3047-3058.
http://dx.doi.org/10.1021/ie9019006

Textbooks  

[1] Applied Molecular Theory for Chemical Engineers (with A.K. Chakraborty), a set of class notes, U.C. Berkeley, 1993.
[2] Physical Chemistry of Polymers, a set of class notes, University of Patras, 1999 (in Greek).
[3] Simulation Methods for Polymers (co-edited with M.J. Kotelyanskii), Marcel Dekker, 2004, ISBN: 0-8247-0247-6
[4] Diffusion in Nanoporous Materials (co-authored with J. Kärger and D.M. Ruthven), Wiley-VCH, 2012, ISBN: 978-3527310241
http://dx.doi.org/10.1002/9783527651276