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Diffusion in Nanoporous Materials

2 Volume Set., 2012

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Progress and Outlook in Monte Carlo Simulations

Industrial & engineering chemistry research, 2010-04, Vol.49 (7), p.3047-3058

Theodorou, Doros N.

2010

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

Membranes (Basel), 2019-08, Vol.9 (8), p.98

2019

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

Macromolecules, 2013-06, Vol.46 (11), p.4670-4683

2013

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Equation of State Based Slip Spring Model for Entangled Polymer Dynamics

Macromolecules, 2017-04, Vol.50 (7), p.3004-3029

2017

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Topological Analysis of Linear Polymer Melts: A Statistical Approach

Macromolecules, 2006-06, Vol.39 (13), p.4592-4604

2006

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

Soft matter, 2019, Vol.15 (4), p.721-733

2019

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

Microporous and mesoporous materials, 2007-05, Vol.102 (1), p.21-50

2007

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

Fluid phase equilibria, 2018-08, Vol.470, p.25-37

2018

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

Macromolecules, 2016-06, Vol.49 (12), p.4663-4673

2016

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

Macromolecules, 2018-09, Vol.51 (17), p.6878-6891

2018

Volltextzugriff (PDF)

Autobiography of Doros N. Theodorou

The journal of physical chemistry. B, 2023-03, Vol.127 (12), p.2643-2648

Theodorou, Doros N.

2023

Volltextzugriff (PDF)

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

Macromolecules, 2012-12, Vol.45 (23), p.9475-9492

2012

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

Polymers, 2018-10, Vol.10 (10), p.1156

2018

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

Computation, 2023-06, Vol.11 (6), p.106

2023

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

Polymers, 2021-04, Vol.13 (8), p.1197

2021

Volltextzugriff (PDF)

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

The journal of physical chemistry. B, 2024-07, Vol.128 (26), p.6291-6307

2024

Volltextzugriff (PDF)

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

Macromolecules, 2007-12, Vol.40 (26), p.9640-9650

2007

Volltextzugriff (PDF)

Crystallization and Melting Simulations of Oligomeric α1 Isotactic Polypropylene

Macromolecules, 2010-06, Vol.43 (12), p.5455-5469

2010

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

Macromolecules, 2007-02, Vol.40 (3), p.710-722

2007

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

Macromolecules, 2022-06, Vol.55 (11), p.4852-4862

2022

Volltextzugriff (PDF)

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

The Journal of chemical physics, 2024-07, Vol.161 (4)

2024

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

The journal of physical chemistry. B, 2024-07, Vol.128 (28), p.6907-6921

2024

Volltextzugriff (PDF)

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

Macromolecules, 2005-02, Vol.38 (4), p.1478-1492

2005

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

Journal of physics. Conference series, 2024-02, Vol.2701 (1), p.12007

2024

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Diffusion in Nanoporous Materials

Progress and Outlook in Monte Carlo Simulations

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

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

Equation of State Based Slip Spring Model for Entangled Polymer Dynamics

Topological Analysis of Linear Polymer Melts: A Statistical Approach

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

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

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

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

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

Autobiography of Doros N. Theodorou

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

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

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

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

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

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

Crystallization and Melting Simulations of Oligomeric α1 Isotactic Polypropylene

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

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

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

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

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

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

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