Physical Chemistry Laboratory 2001-2005 publications

  1. Dielectric behaviour of alpha-cyclodextrin, heptakis (2,3,6-tri-O-methyl)-beta-cyclodextrin, randomly methylated beta-cyclodextrin and low frequency Raman spectra of alpha- and beta-cyclodextrins
    Papaioannou JC, Papadimitropoulos ND, Viras K
    Mol. Phys. 99, 239 (2001)
  2. A highly accurate first principles determination of the electron affinity of BO (X 2+) and binding energy of BO- (X 1)
    Aristotle Papakondylis and Aristides Mavridis
    Chem. Phys. Lett., 341, 382 (2001)
  3. A molecular level study of the aqueous microsolvation of acetylene
    D.Tzeli, A. Mavridis and S. Xantheas
    Chem. Phys. Lett., 340, 538 (2001)
  4. Accurate Theoretical Study of the Excited States of Boron and Aluminum Carbides, BC, AlC. 2
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A, 105, 7672 (2001)
  5. An Accurate Description of the LiNe X 2+, A 2, and B 2+ States
    I. S. K. Kerkines and A. Mavridis
    J. Phys. Chem. A 105, 1983 (2001)
  6. Aqueous solutions and gels of diblock copolymers of 1,2-butylene oxide and ethylene oxide studied by light scattering and rheology
    Kelarakis A, Havredaki V, Viras K, Mingvanish W, Heatley F, Booth C, Mai SM
    J. Phys. Chem. B 105 7384 (2001)
  7. Association properties of a diblock copolymer of ethylene oxide and styrene oxide in aqueous solution studied by light scattering and rheometry
    Kelarakis A, Havredaki V, Rekatas CJ, Mai SM, Attwood D, Booth C, Ryan AJ, Hamley IW, Martini LGA
    Macromol. Chem. Physic. 202, 1345 (2001)
  8. Conditions conducive to the chemi-ionization reaction O(3P) + CH(X 2,a 4-) -> HCO+(X 1+) + e-
    Aristophanes Metropoulos and Aristides Mavridis
    J. Chem. Phys. 115, 6946 (2001)
  9. Dielectric behaviour of alpha-cyclodextrin, heptakis (2,3,6-tri-O-methyl)-beta-cyclodextrin, randomly methylated beta-cyclodextrin and low frequency Raman spectra of alpha- and beta-cyclodextrins
    Papaioannou JC, Papadimitropoulos ND, Viras K
    Mol. Phys. 99, 239 (2001)
  10. Effect of end group on the micelle properties of diblock copolymers of ethylene oxide and 1,2-butylene oxide
    Kelarakis A, Mai SM, Havredaki V, Nace VM, Booth C
    Phys. Chem. Chem. Phys. 3, 4037 (2001)
  11. Electrical and dielectric behavior in blends of polyurethane-based ionomers
    Tsonos C, Apekis L, Viras K, Stepanenko L, Karabanova L, Sergeeva L
    Solid State Ionics 143 229 (2001)
  12. Estimation of the interaction-induced effects on the far-infrared and infrared correlation functions of HCl dissolved in CCl4: A molecular dynamics study
    Chatzis G, Samios J
    J. Phys. Chem. A 105 9522 (2001)
  13. First principles investigation of Boron and Aluminum Carbides, BC, AlC and their Anions, BC- and AlC-. 1
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A, 105, 1175 (2001)
  14. Phase behavior and molecular mobility in polyurethane/styrene-acrylonitrile blends
    Vatalis AS, Kanapitsas A, Delides CG, Viras K, Pissis P
    J. Appl. Polym. Sci. 80 1071 (2001)
  15. Rheology and structures of aqueous gels of triblock(oxyethylene/oxybutylene/oxyethylene) copolymers with lengthy oxyethylene blocks
    Kelarakis A, Castelletto V, Chaibundit C, Fundin J, Havredaki V, Hamley IW, Booth C
    Langmuir 17, 4232 (2001)
  16. Structure and Bonding of the Polytopic Molecule Li. A Theoretical Investigation
    A. Papakondylis and A. Mavridis
    J. Phys. Chem. A 105, 7106 (2001)
  17. Theoretical Investigation of Scandium Carbide, ScC
    Apostolos Kalemos, Aristides Mavridis, and James F. Harrison
    J. Phys. Chem. A 105, 755 (2001)
  18. Thermodynamics of micellisation of a diblock copolymer of ethylene oxide and styrene oxide in water
    Kelarakis A, Havredaki V, Rekatas CJ, Booth C
    Phys. Chem. Chem. Phys. 3, 5550 (2001)
  19. Third-order transport properties of ions in electrostatic fields
    Andreas D. Koutselos
    Chem. Phys. 270, 165 (2001)
  20. Conductance studies on manganese(II), cobalt(II), nickel(II), and cadmium(II) sulfates in water plus N,N-dimethylformamide mixtures at 293.15 K
    Molinou IE, Tsierkezos NG
    J. Chem. Eng. Data 46 1399 (2001)
  21. Reactivity of Fluorinated Si(100) with F2
    D. P. Pullman, A. A. Tsekouras, Y. L. Li, J. J. Yang, M. R. Tate, D. B. Gosalvez, K. B. Laughlin, M. T. Schulberg, and S. T. Ceyer
    J. Phys. Chem. B 105 486 (2001)
  22. Dielectric relaxation of a-cyclodextrin-polyiodide complexes (a-cyclodextrin)2 . LiI3 . I2 . 8H2O and (a-cyclodextrin)2 . Cd0.5 . I5 . 26H2O
    Ghikas TC, Papaioannou JC
    Mol. Phys. 100, 673 (2002)
  23. An accurate description of the ground and excited states of SiH
    Apostolos Kalemos, Aristides Mavridis, and Aristophanes Metropoulos
    J. Chem. Phys. 116, 6529 (2002)
  24. Association behavior of diblock (oxyethylene/oxybutylene) copolymer E18B10 in aqueous solution
    Kelarakis A, Havredaki V, Booth C, Nace VM
    Macromolecules 35, 5591 (2002)
  25. Computer simulation studies of the liquid mixtures water-dimethylsulfoxide using different effective potential models: Thermodynamic and transport properties
    Chalaris M, Samios J
    J. Mol. Liq. 98-99 399 Sp. Iss. SI (2002)
  26. Dielectric relaxation of the beta-cyclodextrin complexes with tridecanoic acid and 1,13-tridecanedioic acid
    Papaioannou JC, Ghikas TC, Mavridis IM
    J. Incl. Phenom. Macro. 43, 107 (2002)
  27. First principles Examination of the Acetylene-Water clusters, HCCH-(H2O)x x = 2, 3, and 4
    D.Tzeli, A. Mavridis and S. Xantheas
    J. Phys. Chem. A, 106, 11327 (2002)
  28. Impedance spectroscopy study of nickel electrodeposits
    Karayianni HS, Patermarakis GS, Papaioannou JC
    Mater. Lett. 53, 91 (2002)
  29. Low-frequency Raman spectroscopy of n-alcohols. LAM vibration and crystal structure
    Soutzidou M, Glezakou VA, Viras K, Helliwell M, Masters AJ, Vincent MA
    J. Phys. Chem. B 106 4405 (2002)
  30. Molecular Dynamics Simulations of the liquid mixtures N, N-dimethylformamide-water using available potential models
    Chalaris M, Koufou A, Samios J
    J. Mol. Liq. 101 69 (2002)
  31. On the Bonding Nature of the N5+(=N(N2)2+) Cation and Related Species N(CO)x+, N(NH3)x+, and NRx+, x = 1, 2 and R = He, Ne, Ar, Kr. Do We Really Need the Resonance Concept?
    Ioannis S. K. Kerkines, Aristotle Papakondylis, and Aristides Mavridis
    J. Phys. Chem. A 106, 4435 (2002)
  32. On the ground states of CaC and ZnC: A multireference Brillouin-Wigner coupled cluster study
    Ioannis S. K. Kerkines, Jiri Pittner, Petr Carsky, Aristides Mavridis and Ivan Hubac
    J. Chem. Phys., 117, 9733 (2002)
  33. Theoretical Investigation of Titanium Carbide, TiC: X3+, a1+, A3, and b1 States
    A. Kalemos and A. Mavridis
    J. Phys. Chem. A 106, 3905 (2002)
  34. Theoretical investigation of iron carbide, FeC
    Demeter Tzeli and Aristides Mavridis
    J. Chem. Phys. 116, 4901 (2002)
  35. Theoretical investigation of the X 2+, A 2, and B 2+ states of LiAr and LiKr
    Ioannis S. K. Kerkines and Aristides Mavridis
    J. Chem. Phys. 116, 9305 (2002)
  36. Relative permittivities, speeds of sound, viscosities, and densities of cyclohexanone plus cis-decalin and cyclohexanone plus trans-decalin mixtures at 283.15, 293.15, and 303.15 K
    Tsierkezos NG, Molinou IE, Polizos GA
    J. Chem. Eng. Data 47 1492 (2002)
  37. Transference numbers, conductance and viscosity studies of copper sulfate in ethylene glycol-water mixtures at 20 degrees C
    Tsierkezos NG, Molinou IE
    Z. Phys. Chem. 216 961 (2002)
  38. Viscosity studies on lithium bromide in water plus dimethyl sulfoxide mixtures at 278.15 K and 293.15 K
    Palaiologou MM, Molinou IE, Tsierkezos NG
    J. Chem. Eng. Data 47 1285 (2002)
  39. Ab initio investigation of the ground state properties of PO, PO+ and PO-
    A. Metropoulos, A. Papakondylis and A. Mavridis
    J. Chem. Phys. 119, 5981 (2003)
  40. Ab inition study of the ground and excited states of zinc carbide, ZnC
    A. Tsouloucha, I. S. K. Kerkines and A. Mavridis
    J. Phys. Chem. A 107, 6062 (2003)
  41. Aqueous gels of diblock oxyethylene-oxypropylene copolymers
    Kelarakis A, Havredaki V, Booth C
    Macromol. Chem. Physic. 204, 15 (2003)
  42. Binary mixtures of supercritical carbon dioxide with methanol. A molecular dynamics simulation study
    Georgios Chatzis, Jannis Samios
    Chem. Phys. Lett. 374 187 (2003)
  43. Chain Folding in Semicrystalline Oxybutylene/Oxyethylene/Oxybutylene Triblock Copolymers Studied by Raman Spectroscopy
    Viras, K.; Kelarakis, A.; Havredaki, V.; Mai, S.-M.; Ryan, A. J.; Mistry, D.; Mingvanish, W.; MacKenzie, P.; Booth, C.;
    J. Phys. Chem. B. 107 6946 (2003)
  44. Dielectric relaxation of alpha-cyclodextrin-polyiodide complexes (alpha-cyclodextrin)2 BaI2 I2 8H2O and (alpha-cyclodextrin)2 KI3 I2 8H2O
    Papaioannou JC, Ghikas TC
    Mol. Phys. 101, 2601 (2003)
  45. Electronic structure and bonding nature of the ground state monocarbide cations ScC+, TiC+, VC+, and CrC+
    I. I. S. Kerkines and A. Mavridis
    Collect. Czech. Chem. Commun. 68, 387 (2003)
  46. Electronic structure of linear TiCH
    A. Kalemos, T. H. Dunning, Jr., J. F. Harrison, and A. Mavridis
    J. Chem. Phys. 119, 3745 (2003)
  47. Micellization and gelation of triblock copolymers of ethylene oxide and styrene oxide in aqueous solution
    Yang Z, Crothers M, Ricardo NMPS, Chaibundit C, Taboada P, Mosquera V, Kelarakis A, Havredaki V, Martini L, Valder C, Collett JH, Attwood D, Heatley F, Booth C
    Langmuir 19, 943 (2003)
  48. Mixed micelles of block copolymers of ethylene oxide and 1,2-butylene oxide. Solutions and gels of triblock BEB plus diblock EB copolymers studied by light scattering and rheology
    Kelarakis A, Havredaki V, Yuan XF, Yang YW, Booth C
    J. Mater. Chem. 13 2779 (2003)
  49. Molecular dynamics of cis/trans N-methylformamide liquid mixture using a new optimized all atom rigid force field
    Ioannis Skarmoutsos and Jannis Samios
    Chem. Phys. Lett. 384 108 (2004)
  50. Molecular dynamics simulation of ion transport in moderately dense gases in an electrostatic field
    Balla G, Koutselos AD
    J. Chem. Phys. 119, 11374 (2003)
  51. Molecular order and dynamics in block copolymers of poly(oxybutylene) and poly(oxyethylene)
    Fragiadakis D, Bouga M, Kyritsis A, Pissis P, Viras K, Mingvanish W, Booth C
    Macromol. Symp. 191 21 (2003)
  52. On the dipole moment of the ground state X 3 of iron carbide, FeC
    Demeter Tzeli and Aristides Mavridis
    J. Chem. Phys., 118, 4984 (2003)
  53. The concentration effect on the 'hydrophobic' and 'hydrophilic' behaviour around DMSO in dilute aqueous DMSO solutions. A computer simulation study
    Mancera RL, Chalaris M, Samios J
    J. Mol. Liq. 110 147 (2004)
  54. Theoretical investigation of the electronic states of calcium carbide, CaC
    A. Papakondylis and A. Mavridis
    J. Phys. Chem. A 107, 7650 (2003)
  55. Conductivities, Partial Molar Volumes, and Isentropic Compressibilities of Sodium, Potassium and Ammonium Thiocyanates in Water + N,N-Dimethylformamide Mixtures at 20C
    Ioanna E. Molinou, Nikos G. Tsierkezos
    Z. Phys. Chem. 217 1075 (2003)
  56. 81. Ab initio investigation of ground and low-lying states of the diatomic fluorides TiF, VF, CrF, and MnF
    K. Koukounas, S. Kardahakis, and A. Mavridis
    J. Chem. Phys. 120, 11500 (2004)
  57. CH2 revisited
    A. Kalemos, T. H. Dunning, A. Mavridis and J. F. Harrison
    Can. J. Chem. 82, 684 (2004)
  58. Carbonyl Boron and Related Systems: An ab Initio Study of B-X and YB=BY (1g+), Where X = He, Ne, Ar, Kr, CO, CS, N2 and Y = Ar, Kr, CO, CS, N2
    A. Papakondylis, E. Miliordos, and A. Mavridis
    J. Phys. Chem. A 108, 4335 (2004)
  59. Dielectric relaxation of b-cyclodextrin-polyiodide complexes (b-cyclodextrin)2 LiI7 8H2O and (b-cyclodextrin)2 KI7 8H2O
    Papaioannou JC
    Mol. Phys. 102, 95 (2004)
  60. Effect of ethanol on the rheological properties of water-rich gels of diblock copolymer E43B11
    Kelarakis A, Havredaki V, Booth C
    Macromol. Chem. Physic. 205 1594 (2004)
  61. Effects of non-steroid anti-inflammatory drugs in membrane bilayers
    Kyrikou I, Hadjikakou SK, Kovala-Demertzi D, Viras K, Mavromoustakos T
    Chem. Phys. Lipids 132 157 (2004)
  62. Electron hopping mechanism in hematite (a-Fe2O3)
    John C. Papaioannou, George S. Patermarakis and Haido S. Karayianni
    J. Phys. Chem. Solids 66, 839 (2005)
  63. Electronic Structure of Vanadium and Chromium Carbide Cations, VC+ and CrC+. Ground and Low-Lying States
    I. S. K. Kerkines and A. Mavridis
    Mol. Phys. 102, 2451 (2004)
  64. Interpretation of Electrical Conductance Transition of Hematite in the Spin-Flip Magnetic Transition Temperature Range
    G. Patermarakis, J. Papaioannou, H. Karayianni, and K. Masavetas
    J. Electrochem. Soc. 151, J62-J68 (2004)
  65. Investigation of the vapor-liquid equilibrium and supercritical phase of pure methane via computer simulations
    Skarmoutsos I, Kampanakis LI, Samios J
    J. Mol. Liq. 117 33 Sp. Iss. (2005)
  66. Low-frequency Raman spectroscopy of oxyethylene/oxybutylene/oxyethylene triblock copolymers
    Viras K, Mai SM, Ryan AJ, Yu GE, Booth C, Chaibundit C
    Macromolecules 37 3077 (2004)
  67. Molecular dynamics of cis/trans N-methylformamide liquid mixture using a new optimized all atom rigid force field
    Ioannis Skarmoutsos and Jannis Samios
    Chem. Phys. Lett. 384 108 (2004)
  68. Molecular dynamics simulation of dilute aqueous DMSO solutions. A temperature-dependence study of the hydrophobic and hydrophilic behaviour around DMSO
    Ricardo L. Mancera, Michalis Chalaris, Keith Refson, Jannis Samios
    Phys. Chem. Chem. Phys. 6 94 (2004)
  69. On the ground state of the titanium phospide, TiP. A theoretical investigation
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 121, 2646 (2004)
  70. On the symmetry breaking of BNB. Real or artifactual?
    A. Kalemos, T. H. Dunning, Jr. and A. Mavridis
    J. Chem. Phys. 120, 1813 (2004)
  71. SiH2, a critical study
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    Mol. Phys. 102, 2597 (2004)
  72. The concentration effect on the 'hydrophobic' and 'hydrophilic' behaviour around DMSO in dilute aqueous DMSO solutions. A computer simulation study
    Mancera RL, Chalaris M, Samios J
    J. Mol. Liq. 110 147 (2004)
  73. The temperature and density dependence of fluid xenon self-diffusion coefficients: a comparison between experimental, theoretical and molecular dynamics results
    Marinakis S, Samios J
    J. Supercrit. Fluid 34 81 (2005)
  74. Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng)n+, n=1,2; Ng=He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCArn+, HCKrn+, and HCXen+ Species
    A. Papakondylis, I. S. K. Kerkines, and A. Mavridis
    J. Phys. Chem. A 108, 11127 (2004)
  75. Thermodynamics of micellization of tapered statistical copolymers of ethylene oxide and propylene oxide in water
    Kelarakis A, Mai SM, Havredaki V, Brett A, Booth C
    J. Colloid Interf. Sci. 275 439 (2004)
  76. Translational and rotational dynamics in supercritical methanol from molecular dynamics simulation
    Chalaris M, Samios J
    Pure Appl. Chem. 76 203 (2004)
  77. Transport properties of diatomic ions in moderately dense gases in an electrostatic field
    Koutselos AD, Samios J
    Pure Appl. Chem. 76 223 (2004)
  78. Comment on "Connecting thermodynamics to students' calculus," by Joel W. Cannon
    A. A. Tsekouras
    Am. J. Phys. 72 1367 (2004)
  79. Viscosity coefficients of NaSCN, KSCN, NH4SCN and MnSO4, CoSO4, NiSO4,CdSO4 in aqueous binary mixtures of N,N-dimethylformamide at 20C
    Nikos G. Tsierkezos, Ioanna E. Molinou
    Z. Phys. Chem. 218 211 (2004)
  80. A Multireference Coupled-Cluster Potential Energy Surface of Diazomethane, CH2N2
    I. S. K. Kerkines, P. Carsky and A. Mavridis
    J. Phys. Chem. A 109, 10148 (2005)
  81. Ab Initio Investigation of the Electronic Structure and Bonding of the HC(N2)x+ and HC(CO)x+ Cations, x=1, 2.
    A. Papakondylis, and A. Mavridis
    J. Phys. Chem. A 109, 6549 (2005)
  82. Ab initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB2
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 109 10663 (2005)
  83. Chain-length-dependent conformational transformation and melting behaviour of alkyl/oligo(oxyethylene)/alkyl triblock compounds: alpha-octyl-omega-octyloxyoligo(oxyethylene)s
    Fukuhara K, Mizawa T, Inoue T, Kumamoto H, Terai Y, Matsuura H, Viras K
    Phys. Chem. Chem. Phys. 7 1457 (2005)
  84. Correlation of dielectric properties, Raman spectra and calorimetric measurements of b-cyclodextrin-polyiodide complexes (b-cyclodextrin)2 BaI7 11H2O and (b-cyclodextrin)2 CdI7 15H2O
    V. G. Charalampopoulos and J. C. Papaioannou
    Mol. Phys. 103, 2621 (2005)
  85. Electron hopping mechanism in hematite (a-Fe2O3)
    John C. Papaioannou, George S. Patermarakis and Haido S. Karayianni
    J. Phys. Chem. Solids 66, 839 (2005)
  86. Electronic and geometric structure of the 3d-transition metal monocarbonyls MCO, M=Sc, Ti, V, and Cr
    C. Koukounas, S. Kardahakis and A. Mavridis
    J. Chem. Phys. 123, 074327 (2005)
  87. First principles investigation of chromium carbide, CrC
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    J. Chem. Phys. 123, 014302 (2005)
  88. First principles study of the diatomic charged fluorides MF, M = Sc, Ti, V, Cr, and Mn
    S. Kardahakis, C. Koukounas, and A. Mavridis
    J. Chem. Phys. 122, 054312 (2005)
  89. Investigation of the vapor-liquid equilibrium and supercritical phase of pure methane via computer simulations
    Skarmoutsos I, Kampanakis LI, Samios J
    J. Mol. Liq. 117 33 Sp. Iss. (2005)
  90. Multireference configuration interaction and coupled cluster calculations on the X3-, a1, and b1+ states of the NF molecule.
    S. Kardahakis, J. Pittner, P. Carsky, and A. Mavridis
    Inter. J. Quantum Chem. 104, 458 (2005)
  91. On the electron affinity of SiN and spectroscopic constants of SiN-
    Ioannis S. K. Kerkines and Aristides Mavridis
    J. Chem. Phys. 123, 124301 (2005)
  92. Phase transitions in crystals of racemic long chain 2-amino alcohols
    Xynogalas P, Kanapitsas A, Constantinou-Kokotou V, Pissis P, Viras K
    Chem. Phys. Lipids 135 83 (2005)
  93. Pressure and Temperature Dependence of the Hydrogen Bonding in Supercritical Ethanol: A Computer Simulation Study
    Dellis, D.; Chalaris, M.; Samios, J.
    J. Phys. Chem. B 109 18575 (2005)
  94. The CH (X2, a4-)...OH2 and CH2 (X3B1, a1A1)...OH2 interactions. A first principles investigation.
    D. Tzeli and A. Mavridis
    Inter. J. Quantum Chem. 104, 497 (2005)
  95. The Ground States of BeC and MgC: Comparative Multireference Brillouin-Wigner Coupled Cluster and Configurational Interaction Study
    V. I. Teberekidis, I. S. K. Kerkines, P. Carsky, C. A. Tsipis, and A. Mavridis
    Inter. J. Quantum Chem. 102, 762 (2005)
  96. The dipole moments of the excited states of FeC
    D. Tzeli and A. Mavridis
    J. Chem. Phys. 122, 056101 (2005)
  97. The electronic structure of vanadium carbide, VC
    A. Kalemos, T. H. Dunning, Jr., and A. Mavridis
    J. Chem. Phys. 123, 014301 (2005)
  98. The temperature and density dependence of fluid xenon self-diffusion coefficients: a comparison between experimental, theoretical and molecular dynamics results
    Marinakis S, Samios J
    J. Supercrit. Fluid 34 81 (2005)
  99. Theoretical investigation of the iron carbide cation, FeC+
    D. Tzeli and A. Mavridis
    J. Phys. Chem. A 109, 9249 (2005)
  100. Third-order transport properties of ion-swarms from mobility and diffusion coefficients
    Andreas D. Koutselos
    Chem. Phys. 315, 193 (2005)
  101. Volumetric behavior of a bolaamphiphile in amides-water and ethylene glycol- water mixtures
    F. Aroni, A. Kelarakis and V. Havredaki
    J. Colloid Interface Sci. 292 236 (2005)
  102. Sticky Ice Grains Aid Planet Formation: Unusual Properties of Cryogenic Water Ice
    H. Wang, R. C. Bell, M. J. Iedema, A. A. Tsekouras, and J. P. Cowin
    Astrophys. J. 620 1027 (2005)
  103. Thermodynamic Properties of Binary Mixtures of Cyclohexanone with n-Alkanols (C1-C5) at 293.15 K
    Nikos G. Tsierkezos, Ioanna E. Molinou, and Alexander C. Filippou
    J. Solution Chem. 34 1371 (2005)