Doros N. Theodorou

发表

2013 Danckwerts special issue on molecular modelling in chemical engineering

Mark J. Biggs, Doros N. Theodorou, 2015 .

Multiscale Modeling of Polymers

Doros N. Theodorou, D. Theodorou, 2005 .

Hierarchical modeling of amorphous polymers

Doros N. Theodorou, D. Theodorou, 2005, Comput. Phys. Commun..

Investigations of Molecular Diffusion in FCC Catalysts

Michael Stöcker, Jörg Kärger, Doros N. Theodorou, 2005 .

Basic Principles of Theory, Experiment and Application

Jean Philibert, Paul Callaghan, William S. Price, 2005 .

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

Doros N. Theodorou, D. Theodorou, 2002 .

Hierarchical modelling of polymeric materials

Doros N. Theodorou, D. Theodorou, 2007 .

Algebraic Modeling of Topological and Computational Structures and Applications

Petros Stefaneas, Louis H. Kauffman, Sofia Lambropoulou, 2017 .

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

Vlasis G. Mavrantzas, Manolis Doxastakis, Alfred Uhlherr, 2002 .

Molecular dynamics simulation of a glassy polymer surface

Doros N. Theodorou, D. Theodorou, Kevin F. Mansfield, 1991 .

Sorption Thermodynamics, Siting, and Conformation of Long n-Alkanes in Silicalite As Predicted by Configurational-Bias Monte Carlo Integration

Alexis T. Bell, Edward J. Maginn, Doros N. Theodorou, 1995 .

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

Doros N. Theodorou, Aikaterini A. Galata, D. Theodorou, 2017, Fluid Phase Equilibria.

Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations

Alexis T. Bell, Edward J. Maginn, Doros N. Theodorou, 1993 .

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

Ioannis G. Economou, Theodora Spyriouni, Doros N. Theodorou, 1999 .

Dynamics of Long n-Alkanes in Silicalite: A Hierarchical Simulation Approach

Alexis T. Bell, Edward J. Maginn, Doros N. Theodorou, 1996 .

Atomistic Molecular Dynamics Simulation of Stress Relaxation upon Cessation of Steady-State Uniaxial Elongational Flow

Vlasis G. Mavrantzas, Vagelis Harmandaris, Doros N. Theodorou, 2000 .

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

Randall Q. Snurr, Alexis T. Bell, Doros N. Theodorou, 1994 .

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

Nikos Ch. Karayiannis, Vlasis G. Mavrantzas, Doros N. Theodorou, 2002 .

Molecular simulations of methane adsorption in silicalite

Randall Q. Snurr, Alexis T. Bell, Doros N. Theodorou, 1991 .

Systematic Coarse Graining of 4-Cyano-4'-pentylbiphenyl

Adrien Leygue, Doros N. Theodorou, Grigorios Megariotis, 2011 .

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

Doros N. Theodorou, D. Theodorou, Konstantinos Makrodimitris, 2001 .

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

Theodora Spyriouni, Florian Müller-Plathe, Doros N. Theodorou, 2007 .

Monte Carlo simulations of structure and entanglements in polymer melts

Krzysztof Moorthi, Doros N. Theodorou, Kazunori Kamio, 2015 .

Prediction of low occupancy sorption of alkanes in silicalite

Alexis T. Bell, Doros N. Theodorou, A. Bell, 1990 .

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

Nikolaos Lempesis, Georgios C. Boulougouris, Doros N. Theodorou, 2010 .

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

Doros N. Theodorou, Hervé Jobic, D. Theodorou, 2007 .

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

Krzysztof Moorthi, Doros N. Theodorou, Kazunori Kamio, 2012 .

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

Doros N. Theodorou, D. Theodorou, P. Pant, 1995 .

Engineering a Molecular Model for Water Phase Equilibrium over a Wide Temperature Range

Georgios C. Boulougouris, Doros N. Theodorou, D. Theodorou, 1998 .

Topological Analysis of Linear Polymer Melts: A Statistical Approach

Doros N. Theodorou, D. Theodorou, Christos Tzoumanekas, 2006 .

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

Vlasis G. Mavrantzas, Doros N. Theodorou, 2000 .

Atomistic Molecular Dynamics Simulation of Polydisperse Linear Polyethylene Melts

Vlasis G. Mavrantzas, Vagelis Harmandaris, Doros N. Theodorou, 1998 .

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

Michael C. Böhm, Florian Müller-Plathe, Evangelos Voyiatzis, 2011 .

Atomic structure of a high polymer melt

Vlasis G. Mavrantzas, Alfred Uhlherr, Doros N. Theodorou, 2002 .

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

Vlasis G. Mavrantzas, Dimitris Vlassopoulos, Martin Kröger, 2003 .

Progress and Outlook in Monte Carlo Simulations

Doros N. Theodorou, D. Theodorou, 2010 .

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

Travis D. Boone, Vlasis G. Mavrantzas, Doros N. Theodorou, 1999 .

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

Alexis T. Bell, Doros N. Theodorou, A. Bell, 1991 .

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

Vlasis G. Mavrantzas, Vagelis Harmandaris, Doros N. Theodorou, 2002 .

Hierarchical simulation approach to structure and dynamics of polymers

Alfred Uhlherr, Doros N. Theodorou, D. Theodorou, 1998 .

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

Doros N. Theodorou, D. Theodorou, L. Dodd, 1991 .

Molecular dynamics studies of butane and hexane in silicalite

Alexis T. Bell, Doros N. Theodorou, A. Bell, 1992 .

Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene

Doros N. Theodorou, Michael L. Greenfield, D. Theodorou, 1993 .

Molecular Dynamics of Atactic Polypropylene Melts

Doros N. Theodorou, Stelios J. Antoniadis, Christina T. Samara, 1998 .

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

Vlasis G. Mavrantzas, Alfred Uhlherr, Doros N. Theodorou, 2001 .

Parallel tempering method for reconstructing isotropic and anisotropic porous media

Doros N. Theodorou, George K. Papadopoulos, D. Theodorou, 2002 .

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

Doros N. Theodorou, D. Theodorou, 2004 .

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

Doros N. Theodorou, Michael L. Greenfield, 2001 .

Molecular Modeling of Methane Diffusion in Glassy Atactic Polypropylene via Multidimensional Transition State Theory

Doros N. Theodorou, Michael L. Greenfield, D. Theodorou, 1998 .

Molecular dynamics study of methane and xenon in silicalite

Alexis T. Bell, Doros N. Theodorou, A. Bell, 1990 .

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

Randall Q. Snurr, Alexis T. Bell, Doros N. Theodorou, 1994 .

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

Vlasis G. Mavrantzas, Doros N. Theodorou, D. Theodorou, 2001 .

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

Nikos Ch. Karayiannis, Vlasis G. Mavrantzas, Doros N. Theodorou, 2004 .

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

Krzysztof Moorthi, Doros N. Theodorou, Kazunori Kamio, 2007 .

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

Evangelos Voyiatzis, Doros N. Theodorou, D. Theodorou, 2011, 1401.3364.

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

Randall Q. Snurr, Alexis T. Bell, Doros N. Theodorou, 1993 .