| Year |
Citation |
Score |
| 2024 |
Gerakinis DP, Anogiannakis SD, Theodorou DN. Equilibration of linear polyethylene melts with pre-defined molecular weight distributions employing united atom Monte Carlo simulations. The Journal of Chemical Physics. 161. PMID 39037144 DOI: 10.1063/5.0219728 |
0.318 |
|
| 2022 |
Sigalas NI, Anogiannakis SD, Theodorou DN, Lyulin AV. A coarse-grained model for capturing the helical behavior of isotactic polypropylene. Soft Matter. 18: 3076-3086. PMID 35373807 DOI: 10.1039/d2sm00200k |
0.336 |
|
| 2021 |
Sgouros AP, Knippenberg S, Guillaume M, Theodorou DN. Multiscale simulations of polyzwitterions in aqueous bulk solutions and brush array configurations. Soft Matter. PMID 34807216 DOI: 10.1039/d1sm01255j |
0.397 |
|
| 2021 |
Romanos N, Megariotis G, Theodorou DN. Molecular Dynamics Simulations of Polyethylene Bilayers Journal of Physics: Conference Series. 1730: 012039. DOI: 10.1088/1742-6596/1730/1/012039 |
0.335 |
|
| 2020 |
Ricci E, Vergadou N, Vogiatzis GG, De Angelis MG, Theodorou DN. Molecular Simulations and Mechanistic Analysis of the Effect of CO Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene. Macromolecules. 53: 3669-3689. PMID 33828339 DOI: 10.1021/Acs.Macromol.0C00323 |
0.544 |
|
| 2020 |
Sgouros AP, Theodorou DN. Atomistic simulations of long-chain polyethylene melts flowing past gold surfaces: structure and wall-slip Molecular Physics. 118. DOI: 10.1080/00268976.2019.1706775 |
0.457 |
|
| 2020 |
Simavilla DN, Sgouros AP, Vogiatzis GG, Tzoumanekas C, Georgilas V, Verbeeten WMH, Theodorou DN. Molecular Dynamics Test of the Stress-Thermal Rule in Polyethylene and Polystyrene Entangled Melts Macromolecules. 53: 789-802. DOI: 10.1021/Acs.Macromol.9B02088 |
0.372 |
|
| 2020 |
Vogiatzis GG, Breemen LCAv, Theodorou DN, Hütter M. Free energy calculations by molecular simulations of deformed polymer glasses Computer Physics Communications. 249: 107008. DOI: 10.1016/J.Cpc.2019.107008 |
0.38 |
|
| 2019 |
Anogiannakis SD, Petris PC, Theodorou DN. A Promising Route for the Development of a Computational Framework for Self-Assembly and Phase Behavior Prediction of Ionic Surfactants Using MARTINI. The Journal of Physical Chemistry. B. PMID 31888338 DOI: 10.1021/Acs.Jpcb.9B09915 |
0.33 |
|
| 2019 |
Vergadou N, Theodorou DN. Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers. Membranes. 9. PMID 31398889 DOI: 10.3390/membranes9080098 |
0.354 |
|
| 2019 |
Kallivokas SV, Sgouros AP, Theodorou DN. Molecular dynamics simulations of EPON-862/DETDA epoxy networks: structure, topology, elastic constants, and local dynamics. Soft Matter. 15: 721-733. PMID 30629083 DOI: 10.1039/C8Sm02071J |
0.42 |
|
| 2019 |
Sgouros AP, Vogiatzis GG, Megariotis G, Tzoumanekas C, Theodorou DN. Multiscale simulations of graphite-capped polyethylene melts: brownian dynamics/kinetic Monte Carlo compared to atomistic calculations and experiment Macromolecules. 52: 7503-7523. DOI: 10.1021/Acs.Macromol.9B01379 |
0.525 |
|
| 2019 |
Lakkas AT, Sgouros AP, Theodorou DN. Self-Consistent Field Theory Coupled with Square Gradient Theory of Free Surfaces of Molten Polymers and Compared to Atomistic Simulations and Experiment Macromolecules. 52: 5337-5356. DOI: 10.1021/Acs.Macromol.9B00795 |
0.413 |
|
| 2019 |
Alexiadis O, Cheimarios N, Peristeras LD, Bick A, Mavrantzas VG, Theodorou DN, Hill J, Krokidis X. Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems Wiley Interdisciplinary Reviews: Computational Molecular Science. 9. DOI: 10.1002/Wcms.1414 |
0.324 |
|
| 2018 |
Megariotis G, Vogiatzis GG, Sgouros AP, Theodorou DN. Slip Spring-Based Mesoscopic Simulations of Polymer Networks: Methodology and the Corresponding Computational Code. Polymers. 10. PMID 30961081 DOI: 10.3390/Polym10101156 |
0.459 |
|
| 2018 |
Petris PC, Anogiannakis SD, Tzounis PN, Theodorou DN. Thermodynamic Analysis of n-Hexane/Ethanol Binary Mixtures Using Kirkwood-Buff Theory. The Journal of Physical Chemistry. B. PMID 30516991 DOI: 10.1021/Acs.Jpcb.8B10425 |
0.395 |
|
| 2018 |
Chatzieleftheriou S, Anogiannakis SD, Theodorou DN, Lagaros ND. SIMNANO: A TRUST REGION STRATEGY FOR LARGE-SCALE MOLECULAR SYSTEMS ENERGY MINIMIZATION BASED ON EXACT 2ND ORDER DERIVATIVE INFORMATION. Journal of Chemical Information and Modeling. PMID 30433778 DOI: 10.1021/Acs.Jcim.8B00604 |
0.356 |
|
| 2018 |
Vogiatzis GG, Theodorou DN. Multiscale Molecular Simulations of Polymer-Matrix Nanocomposites: or What Molecular Simulations Have Taught us About the Fascinating Nanoworld. Archives of Computational Methods in Engineering : State of the Art Reviews. 25: 591-645. PMID 29962833 DOI: 10.1007/S11831-016-9207-Y |
0.468 |
|
| 2018 |
Sgouros AP, Lakkas AT, Megariotis G, Theodorou DN. Mesoscopic Simulations of Free Surfaces of Molten Polyethylene: Brownian Dynamics/Kinetic Monte Carlo Coupled with Square Gradient Theory and Compared to Atomistic Calculations and Experiment Macromolecules. 51: 9798-9815. DOI: 10.1021/Acs.Macromol.8B01873 |
0.484 |
|
| 2018 |
Tzounis P, Argyropoulou DV, Anogiannakis SD, Theodorou DN. Tacticity Effect on the Conformational Properties of Polypropylene and Poly(ethylene–propylene) Copolymers Macromolecules. 51: 6878-6891. DOI: 10.1021/Acs.Macromol.8B01099 |
0.348 |
|
| 2018 |
Ziogos OG, Konstantinopoulos S, Tsetseris L, Theodorou DN. Computational Studies of Nanographene Systems: Extended Discotics, Covalently Linked “Supermolecules,” and Functionalized Supramolecular Assemblies Journal of Physical Chemistry C. 122: 18715-18731. DOI: 10.1021/Acs.Jpcc.8B04576 |
0.362 |
|
| 2018 |
Ziogos OG, Theodorou DN. Molecular Simulations of Nanographene Systems Materials Today: Proceedings. 5: 27446-27452. DOI: 10.1016/J.Matpr.2018.09.063 |
0.376 |
|
| 2017 |
Sgouros AP, Vogiatzis GG, Kritikos G, Boziki A, Nikolakopoulou A, Liveris D, Theodorou D. Molecular Simulations of Free and Graphite Capped Polyethylene Films: Estimation of the Interfacial Free Energies Macromolecules. 50: 8827-8844. DOI: 10.1021/Acs.Macromol.7B01808 |
0.458 |
|
| 2017 |
Sgouros AP, Megariotis G, Theodorou DN. Slip-Spring Model for the Linear and Nonlinear Viscoelastic Properties of Molten Polyethylene Derived from Atomistic Simulations Macromolecules. 50: 4524-4541. DOI: 10.1021/Acs.Macromol.7B00694 |
0.514 |
|
| 2017 |
Tzounis P, Anogiannakis SD, Theodorou DN. General Methodology for Estimating the Stiffness of Polymer Chains from Their Chemical Constitution: A Single Unperturbed Chain Monte Carlo Algorithm Macromolecules. 50: 4575-4587. DOI: 10.1021/Acs.Macromol.7B00645 |
0.447 |
|
| 2017 |
Vogiatzis GG, Megariotis G, Theodorou DN. Equation of state based slip spring model for entangled polymer dynamics Macromolecules. 50: 3004-3029. DOI: 10.1021/Acs.Macromol.6B01705 |
0.454 |
|
| 2017 |
Galata AA, Anogiannakis SD, Theodorou DN. Thermodynamic analysis of Lennard-Jones binary mixtures using Kirkwood-Buff theory Fluid Phase Equilibria. 470: 25-37. DOI: 10.1016/J.Fluid.2017.11.003 |
0.435 |
|
| 2016 |
Mathioudakis IG, Vogiatzis GG, Tzoumanekas C, Theodorou DN. Molecular Modeling and Simulation of Polymer Nanocomposites at Multiple Length Scales Ieee Transactions On Nanotechnology. 15: 416-422. DOI: 10.1109/Tnano.2016.2538460 |
0.484 |
|
| 2016 |
Romanos NA, Theodorou DN. Melting Point and Solid–Liquid Coexistence Properties of α1 Isotactic Polypropylene as Functions of Its Molar Mass: A Molecular Dynamics Study Macromolecules. 49: 4663-4673. DOI: 10.1021/Acs.Macromol.6B00819 |
0.456 |
|
| 2016 |
Kolokathis PD, Káli G, Jobic H, Theodorou DN. Diffusion of Aromatics in Silicalite-1: Experimental and Theoretical Evidence of Entropic Barriers Journal of Physical Chemistry C. 120: 21426. DOI: 10.1021/Acs.Jpcc.6B05462 |
0.431 |
|
| 2015 |
Moorthi K, Kamio K, Ramos J, Theodorou DN. Monte Carlo simulations of structure and entanglements in polymer melts Molecular Simulation. 41: 993-995. DOI: 10.1080/08927022.2014.931583 |
0.481 |
|
| 2015 |
Ziogos OG, Theodorou DN. Molecular dynamics simulations of alkyl substituted nanographene crystals Molecular Physics. 113: 2776-2790. DOI: 10.1080/00268976.2014.996617 |
0.426 |
|
| 2014 |
Kolokathis PD, Pantatosaki E, Gatsiou CA, Jobic H, Papadopoulos GK, Theodorou DN. Dimensionality reduction of free energy profiles of benzene in silicalite-1: Calculation of diffusion coefficients using transition state theory Molecular Simulation. 40: 80-100. DOI: 10.1080/08927022.2013.840895 |
0.351 |
|
| 2013 |
Lempesis N, Boulougouris GC, Theodorou DN. Temporal disconnectivity of the energy landscape in glassy systems Journal of Chemical Physics. 138. PMID 23556796 DOI: 10.1063/1.4792363 |
0.312 |
|
| 2013 |
Morozinis AK, Tzoumanekas C, Anogiannakis SD, Theodorou DN. Atomistic simulations of cavitation in a model polyethylene network Polymer Science - Series C. 55: 212-218. DOI: 10.1134/S1811238213050020 |
0.424 |
|
| 2013 |
Lempesis N, Vogiatzis GG, Boulougouris GC, Van Breemen LCA, Hütter M, Theodorou DN. Tracking a glassy polymer on its energy landscape in the course of elastic deformation Molecular Physics. 111: 3430-3441. DOI: 10.1080/00268976.2013.825018 |
0.402 |
|
| 2012 |
Kolokathis PD, Theodorou DN. On solving the master equation in spatially periodic systems. The Journal of Chemical Physics. 137: 034112. PMID 22830688 DOI: 10.1063/1.4733291 |
0.31 |
|
| 2012 |
Moorthi K, Kamio K, Ramos J, Theodorou DN. Monte carlo simulation of short chain branched polyolefins: Structure and properties Macromolecules. 45: 8453-8466. DOI: 10.1021/Ma301322V |
0.392 |
|
| 2012 |
Anogiannakis SD, Tzoumanekas C, Theodorou DN. Microscopic description of entanglements in polyethylene networks and melts: Strong, weak, pairwise, and collective attributes Macromolecules. 45: 9475-9492. DOI: 10.1021/Ma300912Z |
0.366 |
|
| 2012 |
Kärger J, Ruthven DM, Theodorou DN. Diffusion in Nanoporous Materials Diffusion in Nanoporous Materials. DOI: 10.1002/9783527651276 |
0.404 |
|
| 2012 |
Vogiatzis GG, Theodorou DN. Chain conformations in polymer nanocomposites: A Field Theory-inspired Monte Carlo simulation approach Aiche Annual Meeting, Conference Proceedings. |
0.335 |
|
| 2011 |
Lempesis N, Tsalikis DG, Boulougouris GC, Theodorou DN. Lumping analysis for the prediction of long-time dynamics: From monomolecular reaction systems to inherent structure dynamics of glassy materials Journal of Chemical Physics. 135. PMID 22128943 DOI: 10.1063/1.3663207 |
0.396 |
|
| 2011 |
Panagiotou E, Tzoumanekas C, Lambropoulou S, Millett KC, Theodorou DN. A study of the entanglement in systems with periodic boundary conditions Progress of Theoretical Physics Supplement. 172-181. DOI: 10.1143/Ptps.191.172 |
0.356 |
|
| 2011 |
Ndoro TVM, Voyiatzis E, Ghanbari A, Theodorou DN, Böhm MC, Müller-Plathe F. Interface of grafted and ungrafted silica nanoparticles with a polystyrene matrix: Atomistic molecular dynamics simulations Macromolecules. 44: 2316-2327. DOI: 10.1021/Ma102833U |
0.372 |
|
| 2011 |
Megariotis G, Vyrkou A, Leygue A, Theodorou DN. Systematic coarse graining of 4-Cyano-4′-pentylbiphenyl Industrial and Engineering Chemistry Research. 50: 546-556. DOI: 10.1021/Ie901957R |
0.342 |
|
| 2011 |
Vogiatzis GG, Voyiatzis E, Theodorou DN. Monte Carlo simulations of a coarse grained model for an athermal all-polystyrene nanocomposite system European Polymer Journal. 47: 699-712. DOI: 10.1016/j.eurpolymj.2010.09.017 |
0.306 |
|
| 2010 |
Tsalikis DG, Lempesis N, Boulougouris GC, Theodorou DN. Temperature accelerated dynamics in glass-forming materials. The Journal of Physical Chemistry. B. 114: 7844-53. PMID 20491458 DOI: 10.1021/Jp908975D |
0.408 |
|
| 2010 |
De Angelis MG, Boulougouris GC, Theodorou DN. Prediction of infinite dilution benzene solubility in linear polyethylene melts via the direct particle deletion method. The Journal of Physical Chemistry. B. 114: 6233-46. PMID 20426442 DOI: 10.1021/Jp910132J |
0.447 |
|
| 2010 |
Sant M, Papadopoulos GK, Theodorou DN. Diffusion via space discretization method to study the concentration dependence of self-diffusivity under confinement. The Journal of Chemical Physics. 132: 134108. PMID 20387922 DOI: 10.1063/1.3370344 |
0.341 |
|
| 2010 |
Romanos NA, Theodorou DN. Crystallization and melting simulations of oligomeric α1 isotactic polypropylene Macromolecules. 43: 5455-5469. DOI: 10.1021/Ma100677F |
0.337 |
|
| 2010 |
Theodorou DN. Progress and outlook in Monte Carlo simulations Industrial and Engineering Chemistry Research. 49: 3047-3058. DOI: 10.1021/Ie9019006 |
0.422 |
|
| 2010 |
Tsalikis DG, Lempesis N, Boulougouris GC, Theodorou DN. Efficient parallel decomposition of dynamical sampling in glass-forming materials based on an "on the fly" definition of metabasins Journal of Chemical Theory and Computation. 6: 1307-1322. DOI: 10.1021/Ct9004245 |
0.355 |
|
| 2010 |
Boulougouris GC, Peristeras LD, Economou IG, Theodorou DN. Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations Journal of Supercritical Fluids. 55: 503-509. DOI: 10.1016/J.Supflu.2010.09.024 |
0.357 |
|
| 2010 |
KYRLIDIS A, COOK SJ, CHAKRABORTY AK, BELL AT, THEODOROU DN. ChemInform Abstract: Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites. Cheminform. 26: no-no. DOI: 10.1002/chin.199524009 |
0.339 |
|
| 2009 |
Sant M, Leyssale JM, Papadopoulos GK, Theodorou DN. Molecular dynamics of carbon dioxide, methane and their mixtures in a zeolite possessing two independent pore networks as revealed by computer simulations. The Journal of Physical Chemistry. B. 113: 13761-7. PMID 19653665 DOI: 10.1021/Jp902829J |
0.403 |
|
| 2009 |
Boulougouris GC, Theodorou DN. Probing subglass relaxation in polymers via a geometric representation of probabilities, observables, and relaxation modes for discrete stochastic systems Journal of Chemical Physics. 130. PMID 19191411 DOI: 10.1063/1.3063118 |
0.369 |
|
| 2009 |
Papadopoulos GK, Theodorou DN. Simulation studies of methane, carbon dioxide, hydrogen and deuterium in ITQ-1 and NaX zeolites Molecular Simulation. 35: 79-89. DOI: 10.1080/08927020802468380 |
0.404 |
|
| 2009 |
Lahmar F, Tzoumanekas C, Theodorou DN, Rousseau B. Onset of entanglements revisited. Dynamical analysis Macromolecules. 42: 7485-7494. DOI: 10.1021/Ma9011329 |
0.421 |
|
| 2009 |
Tzoumanekas C, Lahmar F, Rousseau B, Theodorou DN. Onset of entanglements revisited. Topological analysis Macromolecules. 42: 7474-7484. DOI: 10.1021/Ma901131C |
0.417 |
|
| 2009 |
Spyriouni T, Boulougouris GC, Theodorou DN. Prediction of sorption of co2 in glassy atactic polystyrene at elevated pressures through a new computational scheme Macromolecules. 42: 1759-1769. DOI: 10.1021/Ma8015294 |
0.361 |
|
| 2009 |
Stallmach F, Snurr RQ, Stöcker M, Theodorou DN. Diffusion in micropores Microporous and Mesoporous Materials. 125: 1-2. DOI: 10.1016/J.Micromeso.2009.03.027 |
0.511 |
|
| 2009 |
Kärger J, Caro J, Cool P, Coppens MO, Jones D, Kapteijn F, Rodríguez-Reinoso F, Stöcker M, Theodorou D, Vansant EF, Weitkamp J. Benefit of microscopic diffusion measurement for the characterization of nanoporous materials Chemical Engineering and Technology. 32: 1494-1511. DOI: 10.1002/Ceat.200900160 |
0.486 |
|
| 2008 |
Pantatosaki E, Papadopoulos GK, Jobic H, Theodorou DN. Combined atomistic simulation and quasielastic neutron scattering study of the low-temperature dynamics of hydrogen and deuterium confined in NaX zeolite. The Journal of Physical Chemistry. B. 112: 11708-15. PMID 18712915 DOI: 10.1021/Jp8018342 |
0.428 |
|
| 2008 |
Tsalikis D, Lempesis N, Boulougouris GC, Theodorou DN. 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. The Journal of Physical Chemistry. B. 112: 10628-37. PMID 18671426 DOI: 10.1021/Jp8013223 |
0.373 |
|
| 2008 |
Tsalikis DG, Lempesis N, Boulougouris GC, Theodorou DN. On the role of inherent structures in glass-forming materials: I. The vitrification process. The Journal of Physical Chemistry. B. 112: 10619-27. PMID 18671423 DOI: 10.1021/Jp801296K |
0.378 |
|
| 2008 |
Sant M, Papadopoulos GK, Theodorou DN. A second-order Markov process for modeling diffusive motion through spatial discretization. The Journal of Chemical Physics. 128: 024504. PMID 18205456 DOI: 10.1063/1.2813416 |
0.382 |
|
| 2008 |
Ramos J, Vega JF, Theodorou DN, Martinez-Salazar J. Entanglement relaxation time in polyethylene: Simulation versus experimental data Macromolecules. 41: 2959-2962. DOI: 10.1021/Ma702445E |
0.471 |
|
| 2008 |
Bell AT, Maginn EJ, Theodorou DN. Elementary Steps and Mechanisms: Computer Simulations: Molecular Simulation of Adsorption and Diffusion in Zeolites Handbook of Heterogeneous Catalysis. 3: 1165-1188. DOI: 10.1002/9783527619474.ch5b |
0.654 |
|
| 2008 |
Theodorou DN. Progress and outlook for Monte Carlo simulation Aiche Annual Meeting, Conference Proceedings. |
0.31 |
|
| 2007 |
Boulougouris GC, Theodorou DN. Dynamical integration of a Markovian web: a first passage time approach. The Journal of Chemical Physics. 127: 084903. PMID 17764290 DOI: 10.1063/1.2753153 |
0.336 |
|
| 2007 |
Johansson E, Bolton K, Theodorou DN, Ahlström P. Monte Carlo simulations of equilibrium solubilities and structure of water in n-alkanes and polyethylene. The Journal of Chemical Physics. 126: 224902. PMID 17581078 DOI: 10.1063/1.2745296 |
0.418 |
|
| 2007 |
Papadopoulos GK, Theodorou DN, Vasenkov S, Kärger J. Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: comparison with pulsed field gradient NMR measurements. The Journal of Chemical Physics. 126: 094702. PMID 17362113 DOI: 10.1063/1.2567129 |
0.591 |
|
| 2007 |
Papadopoulos GK, Theodorou DN, Vasenkov S, Kärger J. Mesoscopic simulations of the diffusivity of ethane in beds of NaX zeolite crystals: Comparison with pulsed field gradient NMR measurements Journal of Chemical Physics. 126. DOI: 10.1063/1.2567129 |
0.46 |
|
| 2007 |
Ramos J, Peristeras LD, Theodorou DN. Monte Carlo simulation of short chain branched polyolefins in the molten state Macromolecules. 40: 9640-9650. DOI: 10.1021/Ma071615K |
0.501 |
|
| 2007 |
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. 40: 3876-3885. DOI: 10.1021/Ma0700983 |
0.468 |
|
| 2007 |
Peristeras LD, Rissanou AN, Economou IG, Theodorou DN. Novel Monte Carlo molecular simulation scheme using identity-altering elementary moves for the calculation of structure and thermodynamic properties of polyolefin blends Macromolecules. 40: 2904-2914. DOI: 10.1021/Ma0627121 |
0.453 |
|
| 2007 |
Logotheti GE, Theodorou DN. Segmental and chain dynamics of isotactic polypropylene melts Macromolecules. 40: 2235-2245. DOI: 10.1021/Ma062234U |
0.451 |
|
| 2007 |
Kamio K, Moorthi K, Theodorou DN. Coarse grained end bridging Monte Carlo simulations of poly(ethylene terephthalate) melt Macromolecules. 40: 710-722. DOI: 10.1021/Ma060803S |
0.455 |
|
| 2007 |
Jobic H, Theodorou DN. Quasi-elastic neutron scattering and molecular dynamics simulation as complementary techniques for studying diffusion in zeolites Microporous and Mesoporous Materials. 102: 21-50. DOI: 10.1016/J.Micromeso.2006.12.034 |
0.474 |
|
| 2007 |
Theodorou DN. Hierarchical modelling of polymeric materials Chemical Engineering Science. 62: 5697-5714. DOI: 10.1016/J.Ces.2007.04.048 |
0.425 |
|
| 2006 |
Leyssale JM, Papadopoulos GK, Theodorou DN. Sorption thermodynamics of CO2, CH4, and their mixtures in the ITQ-1 zeolite as revealed by molecular simulations. The Journal of Physical Chemistry. B. 110: 22742-53. PMID 17092025 DOI: 10.1021/Jp064918+ |
0.341 |
|
| 2006 |
Uhlherr A, Theodorou DN. Accelerating molecular simulations by reversible mapping between local minima. The Journal of Chemical Physics. 125: 084107. PMID 16965001 DOI: 10.1063/1.2336781 |
0.428 |
|
| 2006 |
Jobic H, Theodorou DN. Diffusion of long n-alkanes in silicalite. A comparison between neutron scattering experiments and hierarchical simulation results. The Journal of Physical Chemistry. B. 110: 1964-7. PMID 16471769 DOI: 10.1021/Jp056924W |
0.449 |
|
| 2006 |
Tzoumanekas C, Theodorou DN. Topological analysis of linear polymer melts: A statistical approach Macromolecules. 39: 4592-4604. DOI: 10.1021/Ma0607057 |
0.372 |
|
| 2006 |
Tzoumanekas C, Theodorou DN. 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. 10: 61-72. DOI: 10.1016/J.Cossms.2006.11.003 |
0.5 |
|
| 2006 |
Theodorou DN. Equilibration and coarse-graining methods for polymers Lecture Notes in Physics. 704: 419-448. DOI: 10.1007/3-540-35284-8_16 |
0.318 |
|
| 2005 |
Wick CD, Siepmann JI, Theodorou DN. Microscopic origins for the favorable solvation of carbonate ether copolymers in CO2. Journal of the American Chemical Society. 127: 12338-42. PMID 16131212 DOI: 10.1021/Ja0510008 |
0.327 |
|
| 2005 |
Zacharopoulos N, Vergadou N, Theodorou DN. Coarse graining using pretabulated potentials: liquid benzene. The Journal of Chemical Physics. 122: 244111. PMID 16035750 DOI: 10.1063/1.1948370 |
0.414 |
|
| 2005 |
Kortunov P, Vasenkov S, Kärger J, Fé Elía M, Perez M, Stöcker M, Papadopoulos GK, Theodorou D, Drescher B, McElhiney G, Bernauer B, Krystl V, Kocirik M, Zikanova A, Jirglova H, et al. Pulsed-field gradient nuclear magnetic resonance study of transport properties of fluid catalytic cracking catalysts. Magnetic Resonance Imaging. 23: 233-7. PMID 15833618 DOI: 10.1016/J.Mri.2004.11.016 |
0.468 |
|
| 2005 |
Daoulas KC, Theodorou DN, Harmandaris VA, Karayiannis NC, Mavrantzas VG. Self-consistent-field study of compressible semiflexible melts adsorbed on a solid substrate and comparison with atomistic simulations Macromolecules. 38: 7134-7149. DOI: 10.1021/Ma050218B |
0.706 |
|
| 2005 |
Tsolou G, Mavrantza VG, Theodorou DN. Detailed atomistic molecular dynamics simulation of cis-1,4-Poly(butadiene) Macromolecules. 38: 1478-1492. DOI: 10.1021/Ma0491210 |
0.442 |
|
| 2005 |
Peristeras LD, Economou IG, Theodorou DN. Structure and volumetric properties of linear and triarm star polyethylenes from atomistic Monte Carlo simulation using new internal rearrangement moves Macromolecules. 38: 386-397. DOI: 10.1021/Ma048364P |
0.456 |
|
| 2005 |
Kortunov P, Vasenkov S, Kärger J, Fé Elía M, Perez M, Stöcker M, Papadopoulos GK, Theodorou D, Drescher B, McElhiney G, Bernauer B, Krystl V, Kočiřik M, Zikánová A, Jirglová H, et al. Diffusion in fluid catalytic cracking catalysts on various displacement scales and its role in catalytic performance Chemistry of Materials. 17: 2466-2474. DOI: 10.1021/Cm050031Z |
0.487 |
|
| 2005 |
Economou IG, Raptis VE, Melissas VS, Theodorou DN, Petrou J, Petropoulos JH. Molecular simulation of structure, thermodynamic and transport properties of polymeric membrane materials for hydrocarbon separation Fluid Phase Equilibria. 228: 15-20. DOI: 10.1016/J.Fluid.2004.08.026 |
0.515 |
|
| 2005 |
Theodorou DN. Hierarchical modeling of amorphous polymers Computer Physics Communications. 169: 82-88. DOI: 10.1016/J.Cpc.2005.03.020 |
0.415 |
|
| 2004 |
Theodorou DN. Understanding and predicting structure-property relations in polymeric materials through molecular simulations Molecular Physics. 102: 147-166. DOI: 10.1080/00268970310001640085 |
0.386 |
|
| 2004 |
Theodorou DN. Understanding and predicting structure-property relations in polymeric materials through molecular simulations Molecular Physics. 102: 147-166. DOI: 10.1080/00268970310001640085 |
0.386 |
|
| 2004 |
Wick CD, Theodorou DN. Connectivity-altering Monte Carlo simulations of the end group effects on volumetric properties for poly(ethylene oxide) Macromolecules. 37: 7026-7033. DOI: 10.1021/Ma049193R |
0.407 |
|
| 2004 |
Daoulas KC, Theodorou DN, Roos A, Creton C. Experimental and self-consistent-field theoretical study of styrene block copolymer self-adhesive materials Macromolecules. 37: 5093-5109. DOI: 10.1021/Ma035383A |
0.308 |
|
| 2004 |
Karayiannis NC, Mavrantzas VG, Theodorou DN. Detailed Atomistic Simulation of the Segmental Dynamics and Barrier Properties of Amorphous Poly(ethylene terephthalate) and Poly(ethylene isophthalate) Macromolecules. 37: 2978-2995. DOI: 10.1021/Ma0352577 |
0.47 |
|
| 2004 |
Raptis VE, Economou IG, Theodorou DN, Petrou J, Petropoulos JH. Molecular dynamics simulation of structure and thermodynamic properties of poly(dimethylsilamethylene) and hydrocarbon solubility therein: Toward the development of novel membrane materials for hydrocarbon separation Macromolecules. 37: 1102-1112. DOI: 10.1021/Ma034332A |
0.483 |
|
| 2004 |
Papadopoulos GK, Jobic H, Theodorou DN. Transport diffusivity of N2 and CO2 in silicalite: Coherent quasielastic neutron scattering measurements and molecular dynamics simulations Journal of Physical Chemistry B. 108: 12748-12756. DOI: 10.1021/Jp049265G |
0.428 |
|
| 2004 |
Jobic H, Makrodimitris K, Papadopoulos GK, Schober H, Theodorou DN. Diffusivities of CO2 and N2 in silicalite, comparison between quasi-elastic neutron scattering and molecular simulations Studies in Surface Science and Catalysis. 154: 2056-2061. DOI: 10.1016/S0167-2991(04)80746-8 |
0.447 |
|
| 2003 |
Eilmes A, Munn RW, Mavrantzas VG, Theodorou DN, Góra A. Microscopic calculation of the static electric susceptibility of polyethylene Journal of Chemical Physics. 119: 11458-11466. DOI: 10.1063/1.1623181 |
0.4 |
|
| 2003 |
Doxastakis M, Theodorou DN, Fytas G, Kremer F, Faller R, Müller-Plathe F, Hadjichristidis N. Chain and local dynamics of polyisoprene as probed by experiments and computer simulations Journal of Chemical Physics. 119: 6883-6894. DOI: 10.1063/1.1603720 |
0.713 |
|
| 2003 |
Doxastakis M, Theodorou DN, Fytas G, Kremer F, Faller R, Müller-Plathe F, Hadjichristidis N. Chain and local dynamics of polyisoprene as probed by experiments and computer simulations Journal of Chemical Physics. 119: 6883-6894. DOI: 10.1063/1.1603720 |
0.309 |
|
| 2003 |
Gestoso P, Nicol E, Doxastakis M, Theodorou DN. Atomistic Monte Carlo simulation of polybutadiene isomers: Cis-1,4-polybutadiene and 1,2-polybutadiene Macromolecules. 36: 6925-6938. DOI: 10.1021/Ma034033L |
0.737 |
|
| 2003 |
Harmandaris VA, Mavrantzas VG, Theodorou DN, Kröger M, Ramírez J, Ottinger HC, 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. 36: 1376-1387. DOI: 10.1021/Ma020009G |
0.697 |
|
| 2003 |
Harmandaris VA, Mavrantzas VG, Theodorou DN, Kröger M, Ramírez J, Ottinger HC, 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. 36: 1376-1387. DOI: 10.1021/ma020009g |
0.346 |
|
| 2002 |
Karayiannis NCh, Mavrantzas VG, Theodorou DN. A novel Monte Carlo scheme for the rapid equilibration of atomistic model polymer systems of precisely defined molecular architecture. Physical Review Letters. 88: 105503. PMID 11909369 DOI: 10.1103/Physrevlett.88.105503 |
0.49 |
|
| 2002 |
Uhlherr A, Doxastakis M, Mavrantzas VG, Theodorou DN, Leak SJ, Adam NE, Nyberg PE. Atomic structure of a high polymer melt Europhysics Letters. 57: 506-511. DOI: 10.1209/Epl/I2002-00490-0 |
0.73 |
|
| 2002 |
Karayiannis NC, Giannousaki AE, Mavrantzas VG, Theodorou DN. Atomistic Monte Carlo simulation of strictly monodisperse long polyethylene melts through a generalized chain bridging algorithm Journal of Chemical Physics. 117: 5465-5479. DOI: 10.1063/1.1499480 |
0.467 |
|
| 2002 |
Harmandaris VA, Angelopoulou D, Mavrantzas VG, Theodorou DN. Atomistic molecular dynamics simulation of diffusion in binary liquid n-alkane mixtures Journal of Chemical Physics. 116: 7656-7665. DOI: 10.1063/1.1466472 |
0.689 |
|
| 2002 |
Harmandaris VA, Doxastakas M, Mavrantzas VG, Theodorou DN. Detailed molecular dynamics simulation of the self-diffusion of n-alkane and cis-1,4 polyisoprene oligomer melts Journal of Chemical Physics. 116: 436-446. DOI: 10.1063/1.1416872 |
0.712 |
|
| 2002 |
Retsos H, Terzis AF, Anastasiadis SH, Anastassopoulos DL, Toprakciouglu C, Theodorou DN, Smith GS, Menelle A, Gill RE, Hadziioannou G, Gallot Y. Mushrooms and brushes in thin films of diblock copolymer/homopolymer mixtures Macromolecules. 35: 1116-1132. DOI: 10.1021/Ma011174J |
0.398 |
|
| 2002 |
Terzis AF, Theodorou DN, Stroeks A. Entanglement network of the polypropylene/polyamide interface. 3. Deformation to fracture Macromolecules. 35: 508-521. DOI: 10.1021/Ma010691Z |
0.336 |
|
| 2002 |
Uhlherr A, Leak SJ, Adam NE, Nyberg PE, Doxastakis M, Mavrantzas VG, Theodorou DN. Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors Computer Physics Communications. 144: 1-22. DOI: 10.1016/S0010-4655(01)00464-7 |
0.725 |
|
| 2002 |
Uhlherr A, Leak SJ, Adam NE, Nyberg PE, Doxastakis M, Mavrantzas VG, Theodorou DN. Large scale atomistic polymer simulations using Monte Carlo methods for parallel vector processors Computer Physics Communications. 144: 1-22. DOI: 10.1016/S0010-4655(01)00464-7 |
0.317 |
|
| 2001 |
Doxastakis M, Mavrantzas VG, Theodorou DN. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations Journal of Chemical Physics. 115: 11352-11361. DOI: 10.1063/1.1416491 |
0.71 |
|
| 2001 |
Doxastakis M, Mavrantzas VG, Theodorou DN. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations Journal of Chemical Physics. 115: 11339-11351. DOI: 10.1063/1.1416490 |
0.324 |
|
| 2001 |
Doxastakis M, Mavrantzas VG, Theodorou DN. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations Journal of Chemical Physics. 115: 11339-11351. DOI: 10.1063/1.1416490 |
0.324 |
|
| 2001 |
Boulougouris GC, Economou IG, Theodorou DN. Calculation of the chemical potential of chain molecules using the staged particle deletion scheme Journal of Chemical Physics. 115: 8231-8237. DOI: 10.1063/1.1405849 |
0.398 |
|
| 2001 |
Zervopoulou E, Mavrantzas VG, Theodorou DN. A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene Journal of Chemical Physics. 115: 2860-2875. DOI: 10.1063/1.1383050 |
0.469 |
|
| 2001 |
Zervopoulou E, Mavrantzas VG, Theodorou DN. A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene Journal of Chemical Physics. 115: 2860-2875. DOI: 10.1063/1.1383050 |
0.34 |
|
| 2001 |
Reis H, Papadopoulos MG, Theodorou DN. Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories Journal of Chemical Physics. 114: 876-881. DOI: 10.1063/1.1327261 |
0.326 |
|
| 2001 |
Uhlherr A, Mavrantzas VG, Doxastakis M, Theodorou DN. Directed bridging methods for fast atomistic Monte Carlo simulations of bulk polymers Macromolecules. 34: 8554-8568. DOI: 10.1021/Ma0102060 |
0.733 |
|
| 2001 |
Uhlherr A, Mavrantzas VG, Doxastakis M, Theodorou DN. Directed bridging methods for fast atomistic Monte Carlo simulations of bulk polymers Macromolecules. 34: 8554-8568. DOI: 10.1021/ma0102060 |
0.358 |
|
| 2001 |
Greenfield ML, Theodorou DN. Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse and kinetic Monte Carlo Macromolecules. 34: 8541-8553. DOI: 10.1021/Ma002157H |
0.503 |
|
| 2001 |
Greenfield ML, Theodorou DN. Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse and kinetic Monte Carlo Macromolecules. 34: 8541-8553. DOI: 10.1021/ma002157h |
0.398 |
|
| 2001 |
Faller R, Müller-Plathe F, Doxastakis M, Theodorou D. Local Structure and Dynamics oftrans-Polyisoprene Oligomers Macromolecules. 34: 1436-1448. DOI: 10.1021/Ma0016782 |
0.729 |
|
| 2001 |
Boulougouris GC, Voutsas EC, Economou IG, Theodorou DN, Tassios DP. Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation Journal of Physical Chemistry B. 105: 7792-7798. DOI: 10.1021/Jp010426F |
0.35 |
|
| 2001 |
Makrodimitris K, Papadopoulos GK, Theodorou DN. Prediction of permeation properties of CO2 and N2 through silicalite via molecular simulations Journal of Physical Chemistry B. 105: 777-788. DOI: 10.1021/Jp002866X |
0.453 |
|
| 2001 |
Rabias I, Langlois C, Provata A, Howlin BJ, Theodorou DN. Linking the atomistic scale and the mesoscale: Molecular orbital and solid state packing calculations on poly(p-phenylene) Polymer. 43: 185-193. DOI: 10.1016/S0032-3861(01)00587-0 |
0.367 |
|
| 2001 |
Theodorou DN, Karayiannis NC. Diffusion of small molecules in disordered media: Study of the effect of kinetic and spatial heterogeneities Chemical Engineering Science. 56: 2789-2801. DOI: 10.1016/S0009-2509(00)00510-8 |
0.407 |
|
| 2000 |
Rabias I, Howlin BJ, Provata A, Theodorou D. Modelling of Structural and Vibrational Properties of Poly(p-Phenylene) and Polypyrrole Using Molecular Orbital Methods Molecular Simulation. 24: 95-109. DOI: 10.1080/08927020008024190 |
0.392 |
|
| 2000 |
Doxastakis M, Kitsiou M, Fytas G, Theodorou DN, Hadjichristidis N, Meier G, Frick B. Component segmental mobilities in an athermal polymer blend: Quasielastic incoherent neutron scattering versus simulation Journal of Chemical Physics. 112: 8687-8694. DOI: 10.1063/1.481471 |
0.704 |
|
| 2000 |
Doxastakis M, Kitsiou M, Fytas G, Theodorou DN, Hadjichristidis N, Meier G, Frick B. Component segmental mobilities in an athermal polymer blend: Quasielastic incoherent neutron scattering versus simulation The Journal of Chemical Physics. 112: 8687-8694. DOI: 10.1063/1.481471 |
0.669 |
|
| 2000 |
Gergidis LN, Theodorou DN, Jobic H. Dynamics of alkane mixtures in silicalite pores Journal De Physique. Iv : Jp. 10: Pr7-143-Pr7-146. DOI: 10.1051/Jp4:2000728 |
0.452 |
|
| 2000 |
Harmandaris VA, Mavrantzas VG, Theodorou DN. Atomistic molecular dynamics simulation of stress relaxation upon cessation of steady-state uniaxial elongational flow Macromolecules. 33: 8062-8076. DOI: 10.1021/Ma9918598 |
0.689 |
|
| 2000 |
Terzis AF, Theodorou DN, Stroeks A. Entanglement network of the polypropylene/polyamide interface. 2. Network generation Macromolecules. 33: 1397-1410. DOI: 10.1021/Ma991025P |
0.381 |
|
| 2000 |
Terzis AF, Theodorou DN, Stroeks A. Entanglement network of the polypropylene/polyamide interface. 1. Self-consistent field model Macromolecules. 33: 1385-1396. DOI: 10.1021/Ma991024X |
0.38 |
|
| 2000 |
Boulougouris GC, Errington JR, Economou IG, Panagiotopoulos AZ, Theodorou DN. Molecular Simulation of Phase Equilibria for Water−n-Butane and Water−n-Hexane Mixtures Journal of Physical Chemistry B. 104: 4958-4963. DOI: 10.1021/Jp994063J |
0.573 |
|
| 2000 |
Mavrantzas VG, Theodorou DN. Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts Computational and Theoretical Polymer Science. 10: 1-13. DOI: 10.1016/S1089-3156(99)00027-6 |
0.43 |
|
| 2000 |
Mavrantzas VG, Theodorou DN. 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 Macromolecular Theory and Simulations. 9: 500-515. DOI: 10.1002/1521-3919(20001101)9:8<500::Aid-Mats500>3.0.Co;2-1 |
0.41 |
|
| 2000 |
Boulougouris GC, Errington JR, Economou IG, Panagiotopoulos AZ, Theodorou DN. Molecular Simulation of Phase Equilibria for Water - N-Butane and Water - n-Hexane Mixtures Journal of Physical Chemistry B. 104: 4958-4963. |
0.456 |
|
| 1999 |
BOULOUGOURIS GC, ECONOMOU IG, THEODOROU DN. On the calculation of the chemical potential using the particle deletion scheme Molecular Physics. 96: 905-913. DOI: 10.1080/00268979909483030 |
0.331 |
|
| 1999 |
Antoniadis SJ, Samara CT, Theodorou DN. Effect of tacticity on the molecular dynamics of polypropylene melts Macromolecules. 32: 8635-8644. DOI: 10.1021/Ma990888F |
0.438 |
|
| 1999 |
Mavrantzas VG, Boone TD, Zervopoulou E, Theodorou DN. End-bridging Monte Carlo: a fast algorithm for atomistic simulation of condensed phases of long polymer chains Macromolecules. 32: 5072-5096. DOI: 10.1021/Ma981745G |
0.492 |
|
| 1999 |
Gaub M, Fritzsche S, Haberlandt R, Theodorou DN. Van Hove function for diffusion in zeolites Journal of Physical Chemistry B. 103: 4721-4729. DOI: 10.1021/Jp984177F |
0.359 |
|
| 1999 |
Gergidis LN, Theodorou DN. Molecular dynamics simulation of n-butane-methane mixtures in silicalite Journal of Physical Chemistry B. 103: 3380-3390. DOI: 10.1021/Jp983680P |
0.394 |
|
| 1999 |
Spyriouni T, Economou IG, Theodorou DN. Molecular simulation of α-olefins using a new united-atom potential model: Vapor-liquid equilibria of pure compounds and mixtures Journal of the American Chemical Society. 121: 3407-3413. DOI: 10.1021/Ja982453Y |
0.345 |
|
| 1998 |
Spyriouni T, Economou IG, Theodorou DN. Phase equilibria of mixtures containing chain molecules predicted through a novel simulation scheme Physical Review Letters. 80: 4466-4469. DOI: 10.1103/Physrevlett.80.4466 |
0.42 |
|
| 1998 |
Kopsias NP, Theodorou DN. Elementary structural transitions in the amorphous Lennard-Jones solid using multidimensional transition-state theory Journal of Chemical Physics. 109: 8573-8582. DOI: 10.1063/1.477522 |
0.32 |
|
| 1998 |
Greenfield ML, Theodorou DN. Molecular modeling of methane diffusion in glassy atactic polypropylene via multidimensional transition state theory Macromolecules. 31: 7068-7090. DOI: 10.1021/Ma980750H |
0.39 |
|
| 1998 |
Antoniadis SJ, Samara CT, Theodorou DN. Molecular dynamics of atactic polypropylene melts Macromolecules. 31: 7944-7952. DOI: 10.1021/Ma9807318 |
0.449 |
|
| 1998 |
Harmandaris VA, Mavrantzas VG, Theodorou DN. Atomistic molecular dynamics simulation of polydisperse linear polyethylene melts Macromolecules. 31: 7934-7943. DOI: 10.1021/Ma980698P |
0.705 |
|
| 1998 |
Ullner M, Staikos G, Theodorou DN. Monte Carlo simulations of a single polyelectrolyte in solution: Activity coefficients of the simple ions and application to viscosity measurements Macromolecules. 31: 7921-7933. DOI: 10.1021/Ma9804388 |
0.43 |
|
| 1998 |
Mavrantzas VG, Theodorou DN. Atomistic simulation of polymer melt elasticity: Calculation of the free energy of an oriented polymer melt Macromolecules. 31: 6310-6332. DOI: 10.1021/Ma9714878 |
0.418 |
|
| 1998 |
Spyriouni T, Economou aIG, Theodorou DN. Molecular simulation of the pure n-hexadecane vapor-liquid equilibria at elevated temperature Macromolecules. 31: 1430-1431. DOI: 10.1021/Ma9709157 |
0.373 |
|
| 1998 |
Errington JR, Boulougouris GC, Economou IG, Panagiotopoulos AZ, Theodorou DN. Molecular Simulation of Phase Equilibria for Water−Methane and Water−Ethane Mixtures The Journal of Physical Chemistry B. 102: 8865-8873. DOI: 10.1021/Jp981627V |
0.584 |
|
| 1998 |
Boulougouris GC, Economou IG, Theodorou DN. Engineering a molecular model for water phase equilibrium over a wide temperature range Journal of Physical Chemistry B. 102: 1029-1035. DOI: 10.1021/Jp972582L |
0.358 |
|
| 1998 |
Uhlherr A, Theodorou DN. Hierarchical simulation approach to structure and dynamics of polymers Current Opinion in Solid State and Materials Science. 3: 544-551. DOI: 10.1016/S1359-0286(98)80023-5 |
0.464 |
|
| 1998 |
Reis H, Raptis S, Papadopoulos MG, Janssen RHC, Theodorou DN, Munn RW. Calculation of macroscopic first- and third-order optical susceptibilities for the benzene crystal Theoretical Chemistry Accounts. 99: 384-390. DOI: 10.1007/S002140050352 |
0.347 |
|
| 1997 |
Greenfield ML, Theodorou DN. Coupling of penetrant and polymer motions during small-molecule diffusion in a glassy polymer Molecular Simulation. 19: 329-361. DOI: 10.1080/08927029708024161 |
0.397 |
|
| 1997 |
Provata A, Prassas VD, Theodorou DN. Surface tension and phase coexistence properties of the lattice fluid from a virtual site removal Monte Carlo strategy Journal of Chemical Physics. 107: 5125-5140. DOI: 10.1063/1.474876 |
0.354 |
|
| 1997 |
Fischel LB, Newman J, Theodorou DN. Segment density of a block copolymer chain tethered at both ends Journal of the Chemical Society, Faraday Transactions. 93: 4355-4370. DOI: 10.1039/A705898E |
0.333 |
|
| 1997 |
Gray-Weale AA, Henchman RH, Gilbert RG, Greenfield ML, Theodorou DN. Transition-state theory model for the diffusion coefficients of small penetrants in glassy polymers Macromolecules. 30: 7296-7306. DOI: 10.1021/Ma970349F |
0.437 |
|
| 1997 |
Spyriouni T, Economou IG, Theodorou DN. Thermodynamics of chain fluids from atomistic simulation: A test of the chain increment method for chemical potential Macromolecules. 30: 4744-4755. DOI: 10.1021/Ma970178E |
0.419 |
|
| 1997 |
Maginn EJ, Snurr RQ, Bell AT, Theodorou DN. Simulation of hydrocarbon diffusion in zeolites Studies in Surface Science and Catalysis. 105: 1851-1858. DOI: 10.1016/S0167-2991(97)80652-0 |
0.655 |
|
| 1997 |
Maginn EJ, Snurr RQ, Bell AT, Theodorou DN. Simulation of hydrocarbon diffusion in zeolites Studies in Surface Science and Catalysis. 105: 1851-1858. |
0.663 |
|
| 1997 |
Gergidis L, Theodorou DN, Maginn EJ, Bell AT. Prediction of sorption and diffusion of hydrocarbons in zeolites through new, hierarchical molecular simulation techniques Acs Division of Petroleum Chemistry, Inc. Preprints. 42: 87-88. |
0.563 |
|
| 1996 |
Chassapis CS, Petrou JK, Petropoulos JH, Theodorou DN. Analysis of computed trajectories of penetrant micromolecules in a simulated polymeric material Macromolecules. 29: 3615-3624. DOI: 10.1021/Ma951474Z |
0.42 |
|
| 1996 |
Maginn EJ, Bell AT, Theodorou DN. Dynamics of Longn-Alkanes in Silicalite: A Hierarchical Simulation Approach The Journal of Physical Chemistry. 100: 7155-7173. DOI: 10.1021/Jp953200J |
0.686 |
|
| 1996 |
Maginn EJ, Bell AT, Theodorou DN. Dynamics of long n-alkanes in silicalite: A hierarchical simulation approach Journal of Physical Chemistry. 100: 7155-7173. |
0.538 |
|
| 1995 |
Fischel LB, Theodorou DN. Self-consistent field model of the polymer/diblock copolymer/polymer interface Journal of the Chemical Society, Faraday Transactions. 91: 2381-2402. DOI: 10.1039/Ft9959102381 |
0.404 |
|
| 1995 |
Pant PVK, Theodorou DN. Variable connectivity method for the atomistic Monte Carlo simulation of polydisperse polymer melts Macromolecules. 28: 7224-7234. DOI: 10.1021/Ma00125A027 |
0.491 |
|
| 1995 |
Maginn EJ, Bell AT, Theodorou DN. Sorption Thermodynamics, Siting, and Conformation of Long n-Alkanes in Silicalite As Predicted by Configurational-Bias Monte Carlo Integration The Journal of Physical Chemistry. 99: 2057-2079. DOI: 10.1021/J100007A042 |
0.676 |
|
| 1995 |
Kyrlidis A, Cook SJ, Chakraborty AK, Bell AT, Theodorou DN. Electronic Structure Calculations of Ammonia Adsorption in H-ZSM-5 Zeolites The Journal of Physical Chemistry. 99: 1505-1515. DOI: 10.1021/J100005A022 |
0.467 |
|
| 1995 |
Snurr RQ, Bell AT, Theodorou DN. Investigation of the dynamics of benzene in silicalite using transition-state theory Studies in Surface Science and Catalysis. 98: 240-241. DOI: 10.1016/S0167-2991(06)81172-9 |
0.654 |
|
| 1995 |
Maginn EJ, Bell AT, Theodorou DN. Sorption thermodynamics, siting, and conformation of long n-alkanes in silicalite as predicted by configurational-bias Monte Carlo integration Journal of Physical Chemistry. 99: 2057-2079. |
0.506 |
|
| 1994 |
Snurr RQ, Bell AT, Theodorou DN. Investigation of the dynamics of benzene in silicalite using Transition-State Theory The Journal of Physical Chemistry. 98: 11948-11961. DOI: 10.1021/J100097A022 |
0.654 |
|
| 1994 |
Snurr RQ, Bell AT, Theodorou DN. A hierarchical atomistic/lattice simulation approach for the prediction of adsorption thermodynamics of benzene in silicalite The Journal of Physical Chemistry. 98: 5111-5119. DOI: 10.1021/J100070A028 |
0.634 |
|
| 1994 |
Maginn EJ, Bell AT, Theodorou DN. Low-Occupancy Sorption Thermodynamics of Long Alkanes in Silicalite Via Molecular Simulation Studies in Surface Science and Catalysis. 84: 2099-2105. DOI: 10.1016/S0167-2991(08)63771-4 |
0.67 |
|
| 1994 |
Rapold RF, Suter UW, Theodorou DN. Static atomistic modelling of the structure and ring dynamics of bulk amorphous polystyrene Macromolecular Theory and Simulations. 3: 19-43. DOI: 10.1002/Mats.1994.040030103 |
0.593 |
|
| 1994 |
Dodd LR, Theodorou DN. Atomistic Monte Carlo simulation and continuum mean field theory of the structure and equation of state properties of alkane and polymer melts Advances in Polymer Science. 116: 248-281. |
0.326 |
|
| 1993 |
Dodd LR, Boone TD, Theodorou DN. A concerted rotation algorithm for atomistic monte carlo simulation of polymer melts and glasses Molecular Physics. 78: 961-996. DOI: 10.1080/00268979300100641 |
0.499 |
|
| 1993 |
Sevick EM, Bell AT, Theodorou DN. A chain of states method for investigating infrequent event processes occurring in multistate, multidimensional systems The Journal of Chemical Physics. 98: 3196-3212. DOI: 10.1063/1.464093 |
0.491 |
|
| 1993 |
Greenfield ML, Theodorou DN. Geometric analysis of diffusion pathways in glassy and melt atactic polypropylene Macromolecules. 26: 5461-5472. DOI: 10.1021/Ma00072A026 |
0.307 |
|
| 1993 |
Snurr RQ, Bell AT, Theodorou DN. Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions The Journal of Physical Chemistry. 97: 13742-13752. DOI: 10.1021/J100153A051 |
0.636 |
|
| 1993 |
Maginn EJ, Bell AT, Theodorou DN. Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations The Journal of Physical Chemistry. 97: 4173-4181. DOI: 10.1021/J100118A038 |
0.674 |
|
| 1993 |
Theodorou DN, Boone TD, Dodd LR, Mansfield KF. Stress tensor in model polymer systems with periodic boundaries Die Makromolekulare Chemie, Theory and Simulations. 2: 191-238. DOI: 10.1002/Mats.1993.040020204 |
0.418 |
|
| 1993 |
Maginn EJ, Bell AT, Theodorou DN. Transport diffusivity of methane in silicalite from equilibrium and nonequilibrium simulations Journal of Physical Chemistry. 97: 4173-4181. |
0.546 |
|
| 1992 |
June RL, Bell AT, Theodorou DN. Molecular dynamics studies of butane and hexane in silicalite The Journal of Physical Chemistry. 96: 1051-1060. DOI: 10.1021/J100182A009 |
0.583 |
|
| 1991 |
Snurr RQ, June RL, Bell AT, Theodorou DN. Molecular simulations of methane adsorption in silicalite Molecular Simulation. 8: 73-92. DOI: 10.1080/08927029108022468 |
0.658 |
|
| 1991 |
Mansfield KF, Theodorou DN. Molecular dynamics simulation of a glassy polymer surface Macromolecules. 24: 6283-6294. DOI: 10.1021/Ma00023A034 |
0.45 |
|
| 1991 |
Mansfield KF, Theodorou DN. Atomistic simulation of a glassy polymer/graphite interface Macromolecules. 24: 4295-4309. DOI: 10.1021/Ma00015A011 |
0.443 |
|
| 1991 |
June RL, Bell AT, Theodorou DN. Transition-state studies of xenon and sulfur hexafluoride diffusion in silicalite The Journal of Physical Chemistry. 95: 8866-8878. DOI: 10.1021/J100175A083 |
0.549 |
|
| 1991 |
June RL, Bell AT, Theodorou DN. Molecular dynamics study of methane and xenon in silicalite [Erratum to document cited in CA113(20):183284q] The Journal of Physical Chemistry. 95: 1014-1014. DOI: 10.1021/J100155A098 |
0.434 |
|
| 1991 |
Lonsinger SR, Chakraborty AK, Theodorou DN, Bell AT. The effects of local structural relaxation on aluminum siting within H-ZSM-5 Catalysis Letters. 11: 209-217. DOI: 10.1007/Bf00764087 |
0.422 |
|
| 1990 |
Mansfield KF, Theodorou DN. Atomistic simulation of a glassy polymer surface Macromolecules. 23: 4430-4445. DOI: 10.1021/Ma00222A016 |
0.319 |
|
| 1990 |
June RL, Bell AT, Theodorou DN. Molecular dynamics study of methane and xenon in silicalite The Journal of Physical Chemistry. 94: 8232-8240. DOI: 10.1021/J100384A047 |
0.546 |
|
| 1990 |
June RL, Bell AT, Theodorou DN. Prediction of low occupancy sorption of alkanes in silicalite The Journal of Physical Chemistry. 94: 1508-1516. DOI: 10.1021/J100367A056 |
0.533 |
|
| 1989 |
Mansfield KF, Theodorou DN. Interfacial structure and dynamics of macromolecular Liquids: A Monte Carlo simulation approach Macromolecules. 22: 3143-3152. DOI: 10.1021/Ma00197A042 |
0.403 |
|
| 1988 |
Theodorou DN. Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 2. Results for some representative chain architectures Macromolecules. 21: 1422-1436. DOI: 10.1021/Ma00183A038 |
0.374 |
|
| 1988 |
Theodorou DN. Microscopic structure and thermodynamic properties of bulk copolymers and surface-active polymers at interfaces. 1. Theory Macromolecules. 21: 1411-1421. DOI: 10.1021/Ma00183A037 |
0.349 |
|
| 1988 |
Theodorou DN. Structure and thermodynamics of bulk homopolymer/solid interfaces: A site lattice model approach Macromolecules. 21: 1400-1410. DOI: 10.1021/Ma00183A036 |
0.312 |
|
| 1988 |
Theodorou DN. Lattice models for bulk polymers at interfaces Macromolecules. 21: 1391-1400. DOI: 10.1021/Ma00183A035 |
0.334 |
|
| 1986 |
Theodorou DN, Ludovice PJ, Suter UW. Detailed Modeling of Structure and Deformation of Glassy Polymers Mrs Proceedings. 79. DOI: 10.1557/Proc-79-387 |
0.729 |
|
| 1986 |
Theodorou DN, Suter UW. Local structure and the mechanism of response to elastic deformation in a glassy polymer Macromolecules. 19: 379-387. DOI: 10.1021/Ma00156A026 |
0.516 |
|
| 1986 |
Theodorou DN, Suter UW. Atomistic modeling of mechanical properties of polymeric glasses Macromolecules. 19: 139-154. DOI: 10.1021/Ma00155A022 |
0.542 |
|
| 1985 |
Theodorou DN, Suter UW. Geometrical considerations in model systems with periodic boundaries Journal of Chemical Physics. 82: 955-966. DOI: 10.1063/1.448472 |
0.507 |
|
| 1985 |
Theodorou DN, Suter UW. Detailed molecular structure of a vinyl polymer glass Macromolecules. 18: 1467-1478. DOI: 10.1021/Ma00149A018 |
0.576 |
|
| 1985 |
Theodorou DN, Suter UW. Shape of unperturbed linear polymers: polypropylene Macromolecules. 18: 1206-1214. DOI: 10.1021/Ma00148A028 |
0.524 |
|
| 1983 |
Theodorou D, Wei J. Diffusion and reaction in blocked and high occupancy zeolite catalysts Journal of Catalysis. 83: 205-224. DOI: 10.1016/0021-9517(83)90043-X |
0.373 |
|
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