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Doros N. Theodorou
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Journal Articles

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

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Dimitrios-Paraskevas Gerakinis, Stefanos D. Anogiannakis, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044901 (2024)
https://doi.org/10.1063/5.0219728
Published: July 2024
View articletitled, Equilibration of linear polyethylene melts with pre-defined molecular weight distributions employing united atom Monte Carlo simulations
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Journal Articles

A three-dimensional finite element methodology for addressing heterogeneous polymer systems with simulations based on self-consistent field theory

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Constantinos J. Revelas, Aristotelis P. Sgouros, Apostolos T. Lakkas, Doros N. Theodorou
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2343, 130002 (2021)
https://doi.org/10.1063/5.0047729
Published: March 2021
View articletitled, A three-dimensional finite element methodology for addressing heterogeneous polymer systems with simulations based on self-consistent field theory
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Journal Articles

Coarse-grained simulations of bidisperse polymer melts

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Nikolaos Evangelou, Grigorios Megariotis, Aristotelis P. Sgouros, Georgios G. Vogiatzis, Nikolaos A. Romanos, Doros N. Theodorou
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2343, 130008 (2021)
https://doi.org/10.1063/5.0047764
Published: March 2021
View articletitled, Coarse-grained simulations of bidisperse polymer melts
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Journal Articles

Molecular simulations of dopamine in a lipid bilayer

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Grigorios Megariotis, Nikolaos A. Romanos, Doros N. Theodorou
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2343, 130007 (2021)
https://doi.org/10.1063/5.0047753
Published: March 2021
View articletitled, Molecular simulations of dopamine in a lipid bilayer
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Journal Articles

Mesoscopic simulations of star polyethylene melts at equilibrium and under steady shear flow

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Alexandros P. Philippas, Aristotelis P. Sgouros, Grigorios Megariotis, Doros N. Theodorou
Journal: AIP Conference Proceedings
AIP Conf. Proc. 2343, 130003 (2021)
https://doi.org/10.1063/5.0047757
Published: March 2021
View articletitled, Mesoscopic simulations of star polyethylene melts at equilibrium and under steady shear flow
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Journal Articles

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

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Grigorios Megariotis, Orestis G. Ziogos, Doros N. Theodorou
Journal: AIP Conference Proceedings
AIP Conf. Proc. 1702, 190010 (2015)
https://doi.org/10.1063/1.4938977
Published: December 2015
View articletitled, Multiscale simulations of hexa-peri-hexabenzocoronene and hexa-n-dodecyl-hexa-peri-hexabenzocoronene
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Journal Articles

Temporal disconnectivity of the energy landscape in glassy systems

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Nikolaos Lempesis, Georgios C. Boulougouris, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 12A545 (2013)
https://doi.org/10.1063/1.4792363
Published: February 2013
View articletitled, Temporal disconnectivity of the energy landscape in glassy systems
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Journal Articles

On solving the master equation in spatially periodic systems

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Panagiotis D. Kolokathis, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 137, 034112 (2012)
https://doi.org/10.1063/1.4733291
Published: July 2012
View articletitled, On solving the master equation in spatially periodic systems
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Includes: Supplementary data
Journal Articles

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

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Nikolaos Lempesis, Dimitrios G. Tsalikis, Georgios C. Boulougouris, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 204507 (2011)
https://doi.org/10.1063/1.3663207
Published: November 2011
View articletitled, Lumping analysis for the prediction of long-time dynamics: From monomolecular reaction systems to inherent structure dynamics of glassy materials
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Includes: Supplementary data
Journal Articles

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

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Marco Sant, George K. Papadopoulos, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 132, 134108 (2010)
https://doi.org/10.1063/1.3370344
Published: April 2010
View articletitled, Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement
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Journal Articles

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

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Georgios C. Boulougouris, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 130, 044905 (2009)
https://doi.org/10.1063/1.3063118
Published: January 2009
View articletitled, Probing subglass relaxation in polymers via a geometric representation of probabilities, observables, and relaxation modes for discrete stochastic systems
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Journal Articles

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

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Marco Sant, George K. Papadopoulos, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 128, 024504 (2008)
https://doi.org/10.1063/1.2813416
Published: January 2008
View articletitled, A second-order Markov process for modeling diffusive motion through spatial discretization
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Journal Articles

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

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Georgios C. Boulougouris, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 127, 084903 (2007)
https://doi.org/10.1063/1.2753153
Published: August 2007
View articletitled, Dynamical integration of a Markovian web: A first passage time approach
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Journal Articles

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

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George K. Papadopoulos, Doros N. Theodorou, Sergey Vasenkov, Jörg Kärger
Journal: The Journal of Chemical Physics
J. Chem. Phys. 126, 094702 (2007)
https://doi.org/10.1063/1.2567129
Published: March 2007
View articletitled, Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: Comparison with pulsed field gradient NMR measurements
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Journal Articles

Accelerating molecular simulations by reversible mapping between local minima

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Alfred Uhlherr, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 125, 084107 (2006)
https://doi.org/10.1063/1.2336781
Published: August 2006
View articletitled, Accelerating molecular simulations by reversible mapping between local minima
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Journal Articles

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

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Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 124, 034109 (2006)
https://doi.org/10.1063/1.2138701
Published: January 2006
View articletitled, A reversible minimum-to-minimum mapping method for the calculation of free-energy differences
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Includes: Supplementary data
Journal Articles

Coarse graining using pretabulated potentials: Liquid benzene

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Nikolas Zacharopoulos, Niki Vergadou, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 122, 244111 (2005)
https://doi.org/10.1063/1.1948370
Published: July 2005
View articletitled, Coarse graining using pretabulated potentials: Liquid benzene
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Journal Articles

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

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Nikos Ch. Karayiannis, Ageliki E. Giannousaki, Vlasis G. Mavrantzas, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 117, 5465–5479 (2002)
https://doi.org/10.1063/1.1499480
Published: September 2002
View articletitled, Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm
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Journal Articles

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

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Georgios C. Boulougouris, Ioannis G. Economou, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 115, 8231–8237 (2001)
https://doi.org/10.1063/1.1405849
Published: November 2001
View articletitled, Calculation of the chemical potential of chain molecules using the staged particle deletion scheme
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Journal Articles

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

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Nikolaos P. Kopsias, Doros N. Theodorou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 109, 8573–8582 (1998)
https://doi.org/10.1063/1.477522
Published: November 1998
View articletitled, Elementary structural transitions in the amorphous Lennard-Jones solid using multidimensional transition-state theory
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