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Results: 1-25 | 26-27
Results: 1-25/27
Linking the atomistic scale and the mesoscale: molecular orbital and solidstate packing calculations on poly(p-phenylene)
Authors: Rabias, I Langlois, C Provata, A Howlin, BJ Theodorou, DN
Citation: I. Rabias et al., Linking the atomistic scale and the mesoscale: molecular orbital and solidstate packing calculations on poly(p-phenylene), POLYMER, 43(1), 2002, pp. 185-193
Prediction of permeation properties of CO2 and N-2 through silicalite via molecular simulations
Authors: Makrodimitris, K Papadopoulos, GK Theodorou, DN
Citation: K. Makrodimitris et al., Prediction of permeation properties of CO2 and N-2 through silicalite via molecular simulations, J PHYS CH B, 105(4), 2001, pp. 777-788
Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation
Authors: Boulougouris, GC Voutsas, EC Economou, IG Theodorou, DN Tassios, DP
Citation: Gc. Boulougouris et al., Henry's constant analysis for water and nonpolar solvents from experimental data, macroscopic models, and molecular simulation, J PHYS CH B, 105(32), 2001, pp. 7792-7798
Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse, and kinetic Monte Carlo
Authors: Greenfield, ML Theodorou, DN
Citation: Ml. Greenfield et Dn. Theodorou, Coarse-grained molecular simulation of penetrant diffusion in a glassy polymer using reverse, and kinetic Monte Carlo, MACROMOLEC, 34(24), 2001, pp. 8541-8553
Directed bridging methods for fast atomistic Monte Carlo simulations of bulk polymers
Authors: Uhlherr, A Mavrantzas, VG Doxastakis, M Theodorou, DN
Citation: A. Uhlherr et al., Directed bridging methods for fast atomistic Monte Carlo simulations of bulk polymers, MACROMOLEC, 34(24), 2001, pp. 8554-8568
A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene
Authors: Zervopoulou, E Mavrantzas, VG Theodorou, DN
Citation: E. Zervopoulou et al., A new Monte Carlo simulation approach for the prediction of sorption equilibria of oligomers in polymer melts: Solubility of long alkanes in linear polyethylene, J CHEM PHYS, 115(6), 2001, pp. 2860-2875
Calculation of the chemical potential of chain molecules using the staged particle deletion scheme
Authors: Boulougouris, GC Economou, IG Theodorou, DN
Citation: Gc. Boulougouris et al., Calculation of the chemical potential of chain molecules using the staged particle deletion scheme, J CHEM PHYS, 115(17), 2001, pp. 8231-8237
Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories
Authors: Reis, H Papadopoulos, MG Theodorou, DN
Citation: H. Reis et al., Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories, J CHEM PHYS, 114(2), 2001, pp. 876-881
Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities
Authors: Karayiannis, NC Mavrantzas, VG Theodorou, DN
Citation: Nc. Karayiannis et al., Diffusion of small molecules in disordered media: study of the effect of kinetic and spatial heterogeneities, CHEM ENG SC, 56(8), 2001, pp. 2789-2801
Dynamics of n-butane-methane mixtures in silicalite, using quasielastic neutron scattering and molecular dynamics simulations
Authors: Gergidis, LN Theodorou, DN Jobic, H
Citation: Ln. Gergidis et al., Dynamics of n-butane-methane mixtures in silicalite, using quasielastic neutron scattering and molecular dynamics simulations, J PHYS CH B, 104(23), 2000, pp. 5541-5552
Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures
Authors: Boulougouris, GC Errington, JR Economou, IG Panagiotopoulos, AZ Theodorou, DN
Citation: Gc. Boulougouris et al., Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures, J PHYS CH B, 104(20), 2000, pp. 4958-4963
Dynamics of alkane mixtures in silicalite pores
Authors: Gergidis, LN Theodorou, DN Jobic, H
Citation: Ln. Gergidis et al., Dynamics of alkane mixtures in silicalite pores, J PHYS IV, 10(P7), 2000, pp. 143-146
Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts
Authors: Mavrantzas, VG Theodorou, DN
Citation: Vg. Mavrantzas et Dn. Theodorou, Atomistic simulation of the birefringence of uniaxially stretched polyethylene melts, COMP TH POL, 10(1-2), 2000, pp. 1-13
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
Authors: Mavrantzas, VG Theodorou, DN
Citation: Vg. Mavrantzas et Dn. Theodorou, 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, MACROMOL TH, 9(8), 2000, pp. 500-515
Entanglement network of the polypropylene/polyamide interface. 1. Self-consistent field model
Authors: Terzis, AF Theodorou, DN Stroeks, A
Citation: Af. Terzis et al., Entanglement network of the polypropylene/polyamide interface. 1. Self-consistent field model, MACROMOLEC, 33(4), 2000, pp. 1385-1396
Entanglement network of the polypropylene/polyamide interface. 2. Network generation
Authors: Terzis, AF Theodorou, DN Stroeks, A
Citation: Af. Terzis et al., Entanglement network of the polypropylene/polyamide interface. 2. Network generation, MACROMOLEC, 33(4), 2000, pp. 1397-1410
Atomistic molecular dynamics simulation of stress relaxation upon cessation of steady-state uniaxial elongational flow
Authors: Harmandaris, VA Mavrantzas, VG Theodorou, DN
Citation: Va. Harmandaris et al., Atomistic molecular dynamics simulation of stress relaxation upon cessation of steady-state uniaxial elongational flow, MACROMOLEC, 33(21), 2000, pp. 8062-8076
Component segmental mobilities in an athermal polymer blend: Quasielastic incoherent neutron scattering versus simulation
Authors: Doxastakis, M Kitsiou, M Fytas, G Theodorou, DN Hadjichristidis, N Meier, G Frick, B
Citation: M. Doxastakis et al., Component segmental mobilities in an athermal polymer blend: Quasielastic incoherent neutron scattering versus simulation, J CHEM PHYS, 112(19), 2000, pp. 8687-8694
Van Hove function for diffusion in zeolites
Authors: Gaub, M Fritzsche, S Haberlandt, R Theodorou, DN
Citation: M. Gaub et al., Van Hove function for diffusion in zeolites, J PHYS CH B, 103(22), 1999, pp. 4721-4729
Molecular dynamics simulation of n-butane-methane mixtures in silicalite
Authors: Gergidis, LN Theodorou, DN
Citation: Ln. Gergidis et Dn. Theodorou, Molecular dynamics simulation of n-butane-methane mixtures in silicalite, J PHYS CH B, 103(17), 1999, pp. 3380-3390
On the calculation of the chemical potential using the particle deletion scheme
Authors: Boulougouris, GC Economou, IG Theodorou, DN
Citation: Gc. Boulougouris et al., On the calculation of the chemical potential using the particle deletion scheme, MOLEC PHYS, 96(6), 1999, pp. 905-913
Effect of tacticity on the molecular dynamics of polypropylene melts
Authors: Antoniadis, SJ Samara, CT Theodorou, DN
Citation: Sj. Antoniadis et al., Effect of tacticity on the molecular dynamics of polypropylene melts, MACROMOLEC, 32(25), 1999, pp. 8635-8644
End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains
Authors: Mavrantzas, VG Boone, TD Zervopoulou, E Theodorou, DN
Citation: Vg. Mavrantzas et al., End-bridging Monte Carlo: A fast algorithm for atomistic simulation of condensed phases of long polymer chains, MACROMOLEC, 32(15), 1999, pp. 5072-5096
Molecular simulation of static hyper-Rayleigh scattering: A calculation ofthe depolarization ratio and the local fields for liquid nitrobenzene
Authors: Janssen, RHC Theodorou, DN Raptis, S Papadopoulos, MG
Citation: Rhc. Janssen et al., Molecular simulation of static hyper-Rayleigh scattering: A calculation ofthe depolarization ratio and the local fields for liquid nitrobenzene, J CHEM PHYS, 111(21), 1999, pp. 9711-9719
Computer simulation of the linear and nonlinear optical properties of liquid benzene: Its local fields, refractive index, and second nonlinear susceptibility
Authors: Janssen, RHC Bomont, JM Theodorou, DN Raptis, S Papadopoulos, MG
Citation: Rhc. Janssen et al., Computer simulation of the linear and nonlinear optical properties of liquid benzene: Its local fields, refractive index, and second nonlinear susceptibility, J CHEM PHYS, 110(13), 1999, pp. 6463-6474
Risultati: 1-25 | 26-27