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Results: 1-25/30
Authors:
BOULOUGOURIS GC
ECONOMOU IG
THEODOROU DN
Citation: Gc. Boulougouris et al., ENGINEERING A MOLECULAR-MODEL FOR WATER PHASE-EQUILIBRIUM OVER A WIDETEMPERATURE-RANGE, JOURNAL OF PHYSICAL CHEMISTRY B, 102(6), 1998, pp. 1029-1035
Authors:
ERRINGTON JR
BOULOUGOURIS GC
ECONOMOU IG
PANAGIOTOPOULOS AZ
THEODOROU DN
Citation: Jr. Errington et al., MOLECULAR SIMULATION OF PHASE-EQUILIBRIA FOR WATER-METHANE AND WATER-ETHANE MIXTURES, JOURNAL OF PHYSICAL CHEMISTRY B, 102(44), 1998, pp. 8865-8873
Authors:
REIS H
RAPTIS S
PAPADOPOULOS MG
JANSSEN RHC
THEODOROU DN
MUNN RW
Citation: H. Reis et al., CALCULATION OF MACROSCOPIC FIRST-ORDER AND 3RD-ORDER OPTICAL SUSCEPTIBILITIES FOR THE BENZENE CRYSTAL, Theoretical Chemistry accounts ( Theoretical Chemistry accounts (Print)), 99(6), 1998, pp. 384-390
Authors:
SPYRIOUNI T
ECONOMOU IG
THEODOROU DN
Citation: T. Spyriouni et al., PHASE-EQUILIBRIA OF MIXTURES CONTAINING CHAIN MOLECULES PREDICTED THROUGH A NOVEL SIMULATION SCHEME, Physical review letters, 80(20), 1998, pp. 4466-4469
Authors:
SPYRIOUNI T
ECONOMOU IG
THEODOROU DN
Citation: T. Spyriouni et al., MOLECULAR SIMULATION OF THE PURE N-HEXADECANE VAPOR-LIQUID-EQUILIBRIAAT ELEVATED-TEMPERATURE, Macromolecules, 31(4), 1998, pp. 1430-1431
Authors:
ULLNER M
STAIKOS G
THEODOROU DN
Citation: M. Ullner et al., MONTE-CARLO SIMULATIONS OF A SINGLE POLYELECTROLYTE IN SOLUTION - ACTIVITY-COEFFICIENTS OF THE SIMPLE IONS AND APPLICATION TO VISCOSITY MEASUREMENTS, Macromolecules, 31(22), 1998, pp. 7921-7933
Authors:
HARMANDARIS VA
MAVRANTZAS VG
THEODOROU DN
Citation: Va. Harmandaris et al., ATOMISTIC MOLECULAR-DYNAMICS SIMULATION OF POLYDISPERSE LINEAR POLYETHYLENE MELTS, Macromolecules, 31(22), 1998, pp. 7934-7943
Authors:
ANTONIADIS SJ
SAMARA CT
THEODOROU DN
Citation: Sj. Antoniadis et al., MOLECULAR-DYNAMICS OF ATACTIC POLYPROPYLENE MELTS, Macromolecules, 31(22), 1998, pp. 7944-7952
Authors:
GREENFIELD ML
THEODOROU DN
Citation: Ml. Greenfield et Dn. Theodorou, MOLECULAR MODELING OF METHANE DIFFUSION IN GLASSY ATACTIC POLYPROPYLENE VIA MULTIDIMENSIONAL TRANSITION-STATE THEORY, Macromolecules, 31(20), 1998, pp. 7068-7090
Authors:
MAVRANTZAS VG
THEODOROU DN
Citation: Vg. Mavrantzas et Dn. Theodorou, ATOMISTIC SIMULATION OF POLYMER MELT ELASTICITY - CALCULATION OF THE FREE-ENERGY OF AN ORIENTED POLYMER MELT, Macromolecules, 31(18), 1998, pp. 6310-6332
Authors:
KOPSIAS NP
THEODOROU DN
Citation: Np. Kopsias et Dn. Theodorou, ELEMENTARY STRUCTURAL TRANSITIONS IN THE AMORPHOUS LENNARD-JONES SOLID USING MULTIDIMENSIONAL TRANSITION-STATE THEORY, The Journal of chemical physics, 109(19), 1998, pp. 8573-8582
Authors:
FISCHEL LB
NEWMAN J
THEODOROU DN
Citation: Lb. Fischel et al., SEGMENT DENSITY OF A BLOCK-COPOLYMER CHAIN TETHERED AT BOTH ENDS, Journal of the Chemical Society. Faraday transactions, 93(24), 1997, pp. 4355-4370
Authors:
GREENFIELD ML
THEODOROU DN
Citation: Ml. Greenfield et Dn. Theodorou, COUPLING OF PENETRANT AND POLYMER MOTIONS DURING SMALL-MOLECULE DIFFUSION IN A GLASSY POLYMER, Molecular simulation, 19(5-6), 1997, pp. 329
Authors:
GRAYWEALE AA
HENCHMAN RH
GILBERT RG
GREENFIELD M
THEODOROU DN
Citation: Aa. Grayweale et al., TRANSITION-STATE THEORY MODEL FOR THE DIFFUSION-COEFFICIENTS OF SMALLPENETRANTS IN GLASSY-POLYMERS, Macromolecules, 30(23), 1997, pp. 7296-7306
Authors:
SPYRIOUNI T
ECONOMOU IG
THEODOROU DN
Citation: T. Spyriouni et al., THERMODYNAMICS OF CHAIN FLUIDS FROM ATOMISTIC SIMULATION - A TEST OF THE CHAIN INCREMENT METHOD FOR CHEMICAL-POTENTIAL, Macromolecules, 30(16), 1997, pp. 4744-4755
Authors:
PROVATA A
PRASSAS VD
THEODOROU DN
Citation: A. Provata et al., SURFACE-TENSION AND PHASE COEXISTENCE PROPERTIES OF THE LATTICE FLUIDFROM A VIRTUAL SITE REMOVAL MONTE-CARLO STRATEGY, The Journal of chemical physics, 107(13), 1997, pp. 5125-5140
Authors:
CHASSAPIS CS
PETROU JK
PETROPOULOS JH
THEODOROU DN
Citation: Cs. Chassapis et al., ANALYSIS OF COMPUTED TRAJECTORIES OF PENETRANT MICROMOLECULES IN A SIMULATED POLYMERIC MATERIAL, Macromolecules, 29(10), 1996, pp. 3615-3624
Authors:
MAGINN EJ
BELL AT
THEODOROU DN
Citation: Ej. Maginn et al., DYNAMICS OF LONG N-ALKANES IN SILICALITE - A HIERARCHICAL SIMULATION APPROACH, Journal of physical chemistry, 100(17), 1996, pp. 7155-7173
Authors:
FISCHEL LB
THEODOROU DN
Citation: Lb. Fischel et Dn. Theodorou, SELF-CONSISTENT-FIELD MODEL OF THE POLYMER DIBLOCK COPOLYMER POLYMER INTERFACE, Journal of the Chemical Society. Faraday transactions, 91(16), 1995, pp. 2381-2402
Authors:
PANT PVK
THEODOROU DN
Citation: Pvk. Pant et Dn. Theodorou, VARIABLE CONNECTIVITY METHOD FOR THE ATOMISTIC MONTE-CARLO SIMULATIONOF POLYDISPERSE POLYMER MELTS, Macromolecules, 28(21), 1995, pp. 7224-7234
Authors:
MAGINN EJ
BELL AT
THEODOROU DN
Citation: Ej. Maginn et al., SORPTION THERMODYNAMICS, SITING, AND CONFORMATION OF LONG N-ALKANES IN SILICALITE AS PREDICTED BY CONFIGURATIONAL-BIAS MONTE-CARLO INTEGRATION, Journal of physical chemistry, 99(7), 1995, pp. 2057-2079
Authors:
KYRLIDIS A
COOK SJ
CHAKRABORTY AK
BELL AT
THEODOROU DN
Citation: A. Kyrlidis et al., ELECTRONIC-STRUCTURE CALCULATIONS OF AMMONIA ADSORPTION IN H-ZSM-5 ZEOLITES, Journal of physical chemistry, 99(5), 1995, pp. 1505-1515
Authors:
RAPOLD RF
SUTER UW
THEODOROU DN
Citation: Rf. Rapold et al., STATIC ATOMISTIC MODELING OF THE STRUCTURE AND RING DYNAMICS OF BULK AMORPHOUS POLYSTYRENE, Macromolecular theory and simulations, 3(1), 1994, pp. 19-43
Authors:
SNURR RQ
BELL AT
THEODOROU DN
Citation: Rq. Snurr et al., INVESTIGATION OF THE DYNAMICS OF BENZENE IN SILICALITE USING TRANSITION-STATE THEORY, Journal of physical chemistry, 98(46), 1994, pp. 11948-11961
Authors:
SNURR RQ
BELL AT
THEODOROU DN
Citation: Rq. Snurr et al., A HIERARCHICAL ATOMISTIC LATTICE SIMULATION APPROACH FOR THE PREDICTION OF ADSORPTION THERMODYNAMICS OF BENZENE IN SILICALITE, Journal of physical chemistry, 98(19), 1994, pp. 5111-5119