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List of works by Doros N. Theodorou

2013 Danckwerts special issue on molecular modelling in chemical engineering

scientific article published in January 2015

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

scientific article published on 25 February 2002

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

scientific article published in March 1993

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

scientific article published on 8 August 2001

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

scientific article published in January 2006

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

scientific article published in January 2008

Accelerating molecular simulations by reversible mapping between local minima

scientific article published on 28 August 2006

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

scientific article published on 20 April 1991

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

scientific article published in 2015

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

scientific article published on 22 December 2001

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

scientific article published on 22 December 2001

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

scientific article published on 15 September 2002

Atomistic and Coarse-grained Simulations of Hexabenzocoronene Crystals

scientific article published in August 2016

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

scientific article published in May 2002

Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts

scientific article published in March 2000

Atomistic simulations of cavitation in a model polyethylene network

scientific article published on 27 July 2013

Benefit of Microscopic Diffusion Measurement for the Characterization of Nanoporous Materials

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

scientific article published in 2001

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

scientific article published in November 2001

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

scientific article published in October 2003

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

scientific article published in February 2007

Coarse graining using pretabulated potentials: liquid benzene

scientific article published in June 2005

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

scientific article published in November 2001

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

scientific article published in May 2007

Combined atomistic simulation and quasielastic neutron scattering study of the low-temperature dynamics of hydrogen and deuterium confined in NaX zeolite

scientific article published on 20 August 2008

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

scientific article published on 22 July 2018

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

scientific article published in September 2004

Crystallization and Melting Simulations of Oligomeric α1 Isotactic Polypropylene

scientific article published on 22 June 2010

Detailed Atomistic Molecular Dynamics Simulation ofcis-1,4-Poly(butadiene)

scientific article published in February 2005

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

scientific article published in April 2004

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

scientific article published in 2002

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

scientific article published on 10 November 2014

Diffusion and reaction in blocked and high occupancy zeolite catalysts

scientific article published in September 1983

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

scientific article published in May 2005

Diffusion in Nanoporous Materials

scientific article published on 25 April 2012

Diffusion in micropores

scientific article published in October 2009

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

scientific article published on 6 September 2016

Diffusion of long n-alkanes in silicalite. A comparison between neutron scattering experiments and hierarchical simulation results

scientific article published in February 2006

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

scientific article published in April 2001

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

scientific article published on 7 April 2010

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

scientific article published on 24 December 2013

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

scientific article published in November 2001

Dynamical integration of a Markovian web: a first passage time approach

scientific article published in August 2007

Editorial

scientific article published in September 1994

Effect of Tacticity on the Molecular Dynamics of Polypropylene Melts

scientific article published in December 1999

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

scientific article published on 19 March 2010

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

scientific article published on 15 November 1998

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

scientific article published in July 1999

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

scientific article published in February 2000

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

scientific article published in February 2000

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

scientific article published in January 2002

Entanglement Relaxation Time in Polyethylene: Simulation versus Experimental Data

scientific article published in April 2008

Equation of State Based Slip Spring Model for Entangled Polymer Dynamics ⬇️

scientific article published on 23 March 2017

Equilibration and Coarse-Graining Methods for Polymers

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

scientific article published in June 2004

Exploring the interactions of irbesartan and irbesartan-2-hydroxypropyl-β-cyclodextrin complex with model membranes ⬇️

scientific article published on 5 March 2017

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

scientific article published in November 2007

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

scientific article published on 2 June 2017

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

scientific article published in August 2001

Hierarchical modeling of amorphous polymers

scientific article published in July 2005

Hierarchical modelling of polymeric materials

scientific article published in November 2007

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

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

article

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

scientific article published on 01 September 2020

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

scientific article published in March 2002

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

Local Segmental Dynamics and Stresses in Polystyrene–C60 Mixtures ⬇️

scientific article published on 27 December 2013

Local Structure and Dynamics oftrans-Polyisoprene Oligomers

scientific article published in February 2001

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

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

scientific article published in November 2011

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

scientific article published on 14 June 2016

Mesoscopic Simulations of Crosslinked Polymer Networks

scientific article published in August 2016

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

scientific article published on March 2007

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

scientific article published on 19 November 2012

Microscopic calculation of the static electric susceptibility of polyethylene

scientific article published in December 2003

Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2.

scientific article published in September 2005

Molecular Dynamics Study of Polyethylene under Extreme Confinement

scientific article published in August 2016

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

scientific article published on 08 August 2019

Molecular Modeling and Simulation of Polymer Nanocomposites at Multiple Length Scales

scientific article published in May 2016

Molecular Simulation of the Puren-Hexadecane Vapor−Liquid Equilibria at Elevated Temperature

scientific article published in February 1998

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

article

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

scientific article

Molecular Simulations of Methane Adsorption in Silicalite

Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations

scientific article published in October 2009

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

scientific article published on 10 January 2019

Molecular dynamics simulations of alkyl substituted nanographene crystals

scientific article published on 9 January 2015

Molecular modeling and simulation of atactic polystyrene/amorphous silica nanocomposites

scientific article published in August 2016

Molecular modeling and simulation of polymer nanocomposites at multiple length scales

scientific article published in July 2015

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

scientific article published in February 2005

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

scientific article published in December 2007

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

scientific article published in October 2012

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

scientific article published in April 2011

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

scientific article published in June 2007

Monte Carlo simulations of structure and entanglements in polymer melts

scientific article published on 28 July 2014

Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites: or What Molecular Simulations Have Taught us About the Fascinating Nanoworld.

scientific article published on 22 February 2017

Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state.

scientific article

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

scientific article published in 2015

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

scientific article published in April 2007

On solving the master equation in spatially periodic systems

scientific article published in July 2012

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

scientific article published on 20 March 1999

On the role of inherent structures in glass-forming materials: I. The vitrification process

scientific article published on August 2008

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

scientific article published on August 2008

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

scientific article published in August 2003

Parallel tempering method for reconstructing isotropic and anisotropic porous media

scientific article published on 22 September 2002

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

scientific article

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

scientific article published in December 2010

Prediction of Permeation Properties of CO2and N2through Silicalite via Molecular Simulations

scientific article published in February 2001

Prediction of Sorption of CO2in Glassy Atactic Polystyrene at Elevated Pressures Through a New Computational Scheme

scientific article published on 10 March 2009

Prediction of infinite dilution benzene solubility in linear polyethylene melts via the direct particle deletion method

scientific article published in May 2010

Principles of Molecular Simulation of Gas Transport in Polymers

scientific article published on 26 June 2006

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

scientific article published in January 2009

Progress and Outlook in Monte Carlo Simulations

scientific article published on 7 April 2010

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

scientific article published on 10 January 2020

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

scientific article published in February 2005

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

scientific article published in May 2007

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

scientific article published in August 2002

Segmental and Chain Dynamics of Isotactic Polypropylene Melts

scientific article published in March 2007

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

scientific article published on 3 October 2014

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

scientific article published in August 2005

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

scientific article published in 1995

Shape of unperturbed linear polymers: polypropylene

scientific article (publication date: November 1985)

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

scientific article published on 29 November 2018

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

scientific article published in January 2009

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

scientific article published on 16 October 2018

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

scientific article published in 2022

Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations

scientific article published in November 2006

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

scientific article published in January 1994

Stress tensor in model polymer systems with periodic boundaries

scientific article published in March 1993

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

scientific article published in July 2015

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

scientific article published in January 2005

Structure and entanglements in short chain branched polyolefin melts

scientific article published in 2013

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

scientific article published on 22 May 2013

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

scientific article published on 19 January 2011

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

scientific article published on 28 August 2018

Temperature accelerated dynamics in glass-forming materials.

scientific article published in June 2010

Temporal disconnectivity of the energy landscape in glassy systems.

scientific article

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

scholarly article by Stephen R. Lonsinger et al published 1991 in Catalysis Letters

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

scientific article published on 19 December 2018

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

scientific article published in August 2018

Topological Analysis of Linear Polymer Melts: A Statistical Approach

scientific article published in June 2006

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

scientific article published in December 2013

Transport Diffusivity of N2and CO2in Silicalite: Coherent Quasielastic Neutron Scattering Measurements and Molecular Dynamics Simulations

scientific article published in August 2004

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

scientific article published on 20 January 2004

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