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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

30-October-2018
Invited talk: On the 22th of November 2018 at 15:30 at the "Nikos Koumoutsos" hall of the Chemical Engineering building, Dr. Petra Bacova, post-doctoral researcher, will give a lecture titled "Computational Modeling of Nanostructured Materials".
Click here for an abstract of the presentation!

25-October-2018
Master thesis presentation: On the 29th of October 2018, Katerina Avramidou will present her Master Thesis, entitled "Atomistic Simulations of Ultra-Thin Lennard Jones Films" in front of her three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 15:00.
Click here for an abstract of the presentation!

25-September-2018
Diploma thesis presentation: On the 26th of September 2018, Fotis Venetsianou will present his Diploma Thesis, entitled "A Computational Study of the oligomer poly(1,1 dimethylsilacyclobutane) with applications in controlled self-assembly in Lithography through Molecular Dynamics Simulations in front of his three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 10:00.
Click here for an abstract of the presentation!

16-July-2018
Master thesis presentation: On the 17th of July 2018, Panagiotis Petris will present his Master Thesis, entitled "Thermodynamic Analysis of n-Hexane/Ethanol Binary Mixtures Using Kirkwood-Buff Theory" in front of his three-member examination committee. The presentation will take place in the "Nikos Koumoutsos" hall of the Chemical Engineering building at 16:00.
Click here for an abstract of the presentation!

29-June-2018
During July 2-5, the following group members: Aikaterini Galata, Nikolaos Evaggelou, Matrona Panou, Vasilios Papasimakopoulos and Evaggelos Konialidis, will defend their Diploma Thesis. Details regarding the presentations can be found in the news section.

13-June-2018
This Monday, 17th of June 2018, David will celebrate with us his 30+ birthday around 4 pm! Let's all be there!
(free cake/sweets will be served!!!)

18-May-2018
Next Thursday, 24th of May 2018, at 13:00, we will hold our group meeting in "Nikos Koumoutsos" room. Dr. David Nieto Simavilla will present his work "Changes in the thermal properties of polymeric materials induced by molecular orientation: Experimental methods, current understanding and strategies for the application to numerical methods".
Click here to download the abstract of the presentation.

15-May-2018
Warmest congratulations to our former group member and collaborator, Dr. Georgios Vogiatzis for receiving the EΛETY-GRACM Ph.D Award for the best thesis of the year 2015!
The award will be bestowed at the opening ceremony of the 9th GRACM 2018 International Congress on Computational Mechanics on 4-6 June at Chania, Crete.

4-May-2018
Next Thursday, 10th of May 2018, at 13:00, we will hold our group meeting in "Nikos Koumoutsos" room. Aikaterini Galata will present her recent work "Thermodynamic Analysis of Lennard-Jones Binary Mixtures Using Kirkwood-Buff Theory".
Click here to download the abstract of the presentation.




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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
[166] Kritikos, G.; Sgouros, A.P.; Vogiatzis, G.G.; Theodorou, D.N. "Molecular Dynamics Study of Polyethylene under Extreme Confinement" Journal of Physics: Conference Series 2016, 738.
http://dx.doi.org/10.1088/1742-6596/738/1/012012
[167] Vogiatzis, G.G.; Theodorou, D.N. "Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites" Archives of Computational Methods in Engineering 2017, 120, 1-55.
http://dx.doi.org/10.1007/s11831-016-9207-y
[168] Vogiatzis, G.G.; Megariotis, G.; Theodorou, D.N. "Equation of State Based Slip Spring Model for Entangled Polymer Dynamics" Macromolecules 2017, 50, 3004-3029.
http://dx.doi.org/10.1021/acs.macromol.6b01705
[169] Sgouros, A.P.; Megariotis, G.; Theodorou, D.N. "Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations" Macromolecules 2017, 50, 4524-4541.
http://dx.doi.org/10.1021/acs.macromol.7b00694
[170] Tzounis, P.N.; Anogiannakis, S.D.; Theodorou, D.N. "General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm" Macromolecules 2017, 50, 4575-4587.
http://dx.doi.org/10.1021/acs.macromol.7b00645
[171] Liossi, A.S.; Ntountaniotis, D.; Kellici, T.F.; Chatziathanasiadou, M.V.; Megariotis, G.; Mania, M.; Becker-Baldus, J.; Kriechbaum, M.; Krajnc, A.; Christodoulou, E., Glaubitz, C.; Rappolt, M.; Amenitsch, H.; Mali, G.; Theodorou, D.N.; Valsami, G.; Pitsikalis, M.; Iatrou, H.; Tzakos, .G.; Mavromoustakos, T. "Exploring the interactions of irbesartan and irbesartan-2-hydroxypropyl-b-cyclodextrin complex with model membranes" Biochimica et Biophysica Acta (BBA)-Biomembranes 2017, 1859, 1089-1098.
https://doi.org/10.1016/j.bbamem.2017.03.003
[172] Sgouros, A.P.; Vogiatzis, G.G.; Kritikos, G.; Boziki, A.; Nikolakopoulou, A.; Liveris, D.; Theodorou, D.N. "Molecular simulations of free and graphite capped polyethylene films" Macromolecules 2017, 50, 8827-8844.
http://dx.doi.org/10.1021/acs.macromol.7b01808
[173] Galata, A.A.; Anogiannakis, S.D.; Theodorou, D.N. "Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory" Fluid Phase Equilibria 2017 .
https://doi.org/10.1016/j.fluid.2017.11.003
[174] Ziogos, G. O.; Konstantinopoulos, S., Tsetseris, L., Theodorou, D., N. "Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked Super-Molecules, and Functionalized Supramolecular Assemblies" J. Phys. Chem. C 2018 .
http://dx.doi.org/10.1021/acs.jpcc.8b04576

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