LIST OF SCIENTIFIC PUBLICATIONS

 

Name:    I V O     N E Z B E D A

 

            Chemistry Department,

            J. E. Purkinje University

            400 96  Usti nad Labem, Czech Republic

                        and

            Institute of Chemical Process Fundamentals,

            Academy of Sciences of the Czech Republic

            165 02  Prague 6 - Suchdol, Czech Republic

 

            Latest update :           April 30, 2020

 

 

 

1. Nezbeda I.: Analytic solution of Percus-Yevick equation for fluid of hard spheres. Czech. J. Phys., B24, 55-62 (1974).
2. Nezbeda I.: On solution of the Percus-Yevick equation for finite-range potential with a hard core. Czech. J. Phys., B24, 703-704 (1974).
3. Nezbeda I., Boublik T., Trnka O.: Monte Carlo study of the two-dimensional hard spherocylinder system. Czech. J. Phys., B25, 119-122 (1975).
4. Nezbeda I.: The statistical mechanics of systems with generalised nonspherical pair potential. Czech. J. Phys., B25, 843-853 (1975).
5. Boublik T., Nezbeda I., Trnka O.: Monte Carlo study of hard spherocylinders. Czech. J. Phys., B26, 1081-1087 (1976).
6. Jelínek J., Nezbeda I.: Analytic solution of the Percus-Yevick equation for sticky hard sphere potential. Physica, A84, 175-187 (1976).
7. Nezbeda I.: Virial expansion and an improved equation of state for the hard convex molecule system. Chem. Phys. Lett., 41, 55-58 (1976).
8. Nezbeda I.: Approximate hard convex body equations of state and boundaries of their validity. Czech. J. Phys., B26, 355-358 (1976).
9. Nezbeda I.: Soft nonspherical repulsions and properties of non-polar liquids. Czech. J. Phys., B27, 910-919 (1977).
10. Nezbeda I., Boublik T.: Hard heteronuclear dumb-bell fluid. Czech. J. Phys., B27, 1071-1074 (1977).
11. Nezbeda I.: Percus-Yevick theory for the system of hard spheres with a square-well attraction. Czech. J. Phys., B27, 247-254 (1977).
12. Nezbeda I.: Statistical thermodynamics of interaction-site molecules. The theory of hard dumb-bells. Mol. Phys., 33, 1287-1299 (1977).
13. Boublik T., Nezbeda I.: Equation of state for hard dumb-bells. Chem. Phys. Lett., 46, 315-316 (1977).
14. Nezbeda I.: On the asymptotic decay of pair correlations. Czech. J. Phys., B27, 481-486 (1977).
15. Nezbeda I., Boublik T.: Hard oblate spherocylinders: Monte Carlo virial coefficients. Czech. J. Phys., B27, 953-956 (1977).
16. Nezbeda I.: On liquid-gas phase transition in the PY theory. Czech. J. Phys., B27, 1067-1070 (1977).
17. Nezbeda I.: Properties of a hard spherocylinder fluid from the blip function theory. Czech. J. Phys., B28, 1071-1080 (1978).
18. Nezbeda I., Boublik T.: Monte Carlo study of hard spherocylinders. II. Czech. J. Phys., B28, 353-356 (1978).
19. Smith W.R., Nezbeda I., Melnyk T.W., Fitts D.D.: Reference system selection and the average Mayer-function perturbation theory for molecular fluids. Faraday Discussion Chem. Soc., 66, 130-137 (1978).
20. Pavlícek J., Nezbeda I., Boublik T.: An accurate equation of state of a hard convex body fluid mixture. Czech. J. Phys., B29, 1061-1070 (1979).
21. Nezbeda I., Leland T.W.: Conformal theory of hard nonspherical molecule fluids. J. Chem. Soc. Faraday Trans. II, 5, 193-200 (1979).
22. Nezbeda I., Smith W.R.: The RAM perturbation theory and the hard dumbell fluid. Chem. Phys. Lett., 64, 146-149 (1979).
23. Nezbeda I., Smith W.R., Boublik T.: Conjectures on fluids of hard spherocylinders, dumbells, and spheres. Mol. Phys., 37, 985-989 (1979).
24. Nezbeda I., Pavlicek J., Labik S.: Thermodynamic properties of pure hard sphere, spherocylinder, and dumbell fluids. Coll. Czech. Chem. Commun., 44, 3555-3565 (1979).
25. Nezbeda I., Boublik T.: Monte Carlo studies of mixtures of hard spheres and spherocylinders II. Czech. J. Phys., B30, 953-956 (1980).
26. Nezbeda I.: Monte Carlo study of hard spherocylinders. III. The angular correlation functions. Czech. J. Phys., B30, 601-612 (1980).
27. Nezbeda I., Labik S., Malijevský A.: Simple pair potential model for real fluids. II. Transport properties of dilute gases. Czech. J. Phys., B30, 862-869 (1980).
28. Nezbeda I.: Simple pair potential model for real fluids. Czech. J. Phys., B30, 481-487 (1980).
29. Boublik T., Nezbeda I.: Monte Carlo study of the equimolar mixture of hard spheres and spherocylinders. Czech. J. Phys., B30, 121-127 (1980).
30. Smith W.R., Nezbeda I.: Computation of the pair correlation function of a repulsive finite-intercept hard-core simple fluid. Chem. Phys. Lett., 82, 96-99 (1981).
31. Smith W.R., Nezbeda I.: Perturbation theory for molecular fluids. II. Accurate structural and thermodynamic properties of the hard spherocylinder fluid. Mol. Phys., 44, 347-361 (1981).
32. Nezbeda I., Smith W.R.: The use of a site-centered coordinate system in the statistical mechanics of site interaction molecular fluids. Chem. Phys. Lett., 81, 79-82 (1981).
33. Nezbeda I., Smith W.R.: Equation of state of site-interaction fluids from the site-site correlation function. J. Chem. Phys., 75, 4060-4063 (1981).
34. Nezbeda I.: Simple pair potential model for real fluids. III. Parameter determination and a revised model for spherical molecules. Czech. J. Phys., B31, 563-571 (1981).
35. Labik S., Malijevský A., Nezbeda I.: The radial distribution function of a soft-repulsive hard core particle system. Czech. J. Phys., B31, 8-15 (1981).
36. Cummings P., Nezbeda I., Smith W.R.,Morriss G.: Monte Carlo simulation results for the full pair correlation function of the hard dumbell fluid. Mol. Phys., 43, 1471-1475 (1981).
37. Melnyk T., Smith W.R., Nezbeda I.: Perturbation theories for molecular fluids. III. RAM theory results for Lennard-Jones diatomic and quadrupolar fluids. Mol. Phys., 46, 629-640 (1982).
38. Nezbeda I., Smith W.R.: The site-site correlation functions of molecular fluids. I. Computation via zeroth-order perturbation theory. Mol. Phys., 45, 681-694 (1982).
39. Nezbeda I., Labik S.: Fluid of general hard triatomic molecules. I. Virial coefficients. Mol. Phys., 47, 1087-1096 (1982).
40. Smith W.R., Nezbeda I., The reference average Mayer-function (RAM) perturbation theory for molecular fluids, in Molecular-Based Study of Fluids, J. Haile and G.A. Mansoori, Editors. 1983, Am. Chem. Soc.: Washington, D. C. p. 235-279.
41. Labik S., Nezbeda I.: Fluid of general hard triatomic molecules. II. Monte Carlo simulation results for a non-linear molecule model. Mol. Phys., 48, 97-109 (1983).
42. Aim K., Nezbeda I.: Perturbed hard sphere equations of state of real liquids. I. Examination of a simple equation of the second order. Fluid Phase Equil., 12, 235-251 (1983).
43. Nezbeda I., Smith W.R., Labik S.: Perturbation theory for the Lennard-Jones diatomic fluid. I. Site-centered spherical harmonic coefficients. J. Chem. Phys., 79, 6242-6253 (1983).
44. Nezbeda I., Boublik T.: On the possible eqivalence of hard convex molecule fluids. Mol. Phys., 51, 1443-1447 (1984).
45. Nezbeda I., Smith W.R., Labik S.: Perturbation theory for the Lennard-Jones diatomic fluid. II. Thermodynamic and quasithermodynamic properties. J. Chem. Phys., 81, 935-943 (1984).
46. Smith W.R., Nezbeda I.: A simple model for associated fluids. J. Chem. Phys., 81, 3694-3699 (1984).
47. Smith W.R., Nezbeda I., Labik S.: A simple pseudo-molecular fluid model. Exact and approximate structural properties. J. Chem. Phys., 80, 5219-5229 (1984).
48. Smith W.R., Nezbeda I., Reddy M.R.: The RAM perturbation theory for inhomogeneous molecular fluids: hard dumbells at a hard wall. Chem. Phys. Lett., 106, 575-578 (1984).
49. Nezbeda I., Aim K.: Perturbed hard sphere equations of state of real fluids. II. Effective hard sphere diameters and residual properties. Fluid Phase Equil., 17, 1-18 (1984).
50. Labik S., Nezbeda I., Smith W.R.: The site-site pair correlation functions of molecular fluids. II. RAM theory results for hard heteronuclear diatomics. Mol. Phys., 52, 815-825 (1984).
51. Nezbeda I.: Towards a new spherical reference for molecular fluids. Mol. Phys., 54, 1009-1014 (1985).
52. Nezbeda I.: Hard body fluids again: virial coefficients and equations of state. Czech. J. Phys., B35, 752-767 (1985).
53. Nezbeda I., Reddy M.R., Smith W.R.: Computer simulation studies of molecular fluid mixtures. I. Hard spheres, heteronuclear dumbells and linear triatomics. Mol. Phys., 55, 447-462 (1985).
54. Nezbeda I., Voertler H.L.: MC simulation results for a hard core model of carbon tetrachloride. Mol. Phys., 57, 909-918 (1986).
55. Boublik T., Nezbeda I.: P-V-T behaviour of hard body fluids. Theory and experiment. Coll. Czech. Chem. Commun., 51, 2301-2432 (1986).
56. Kolafa J., Nezbeda I.: Monte Carlo simulations on primitive models of water and methanol. Mol. Phys., 61, 161-175 (1987).
57. Labik S., Smith W.R., Nezbeda I.: The RAM perturbation theory for molecular fluid mixtures. I. Site-centred correlation functions. Mol. Phys., 62, 775-784 (1987).
58. Labik S., Malijevský A., Nezbeda I.: Correlation functions of hard-body fluids from thermodynamic properties of their mixtures. Mol. Phys., 60, 1107-1120 (1987).
59. Nezbeda I., Aim K.: Perturbed hard sphere equations of state. Fluid Phase Equil., 34, 171-188 (1987).
60. Strnad M., Nezbeda I.: The second virial coefficient of quadrupolar dumbells. Czech. J. Phys., B37, 1261-1276 (1987).
61. Nezbeda I., Triska B., Malijevský A.: The fifth virial coefficients of hard body fluids. Czech. J. Phys., B38, 1234-1242 (1988).
62. Nezbeda I., Kolafa J., Kalyuzhnyi Y.V.: Primitive model of water. II. Theoretical results for the structure and thermodynamic properties. Mol. Phys., 68, 143-160 (1989).
63. Nezbeda I., Labik S., Malijevsky A.: Structure of hard body fluids. Critical compilation of selected computer simulation data. Coll. Czech. Chem. Commun., 54, 1137-1202 (1989).
64. Nezbeda I., Aim K.: On the way from theoretical calculations to practical equations of state for real fluids. Fluid Phase Equil., 52, 39-46 (1989).
65. Nezbeda I., Aim K., Kolafa J.: On volume-explicit equations of state: hard-body and real fluids. Z. phys. Chem. (Leipzig), 270, 533-539 (1989).
66. Nezbeda I., Kolafa J., Labik S.: The spherical harmonic expansion coefficients and multidimensional integrals in theories of liquids. Czech. J. Phys., B39, 65-79 (1989).
67. Voertler H.L., Kolafa J., Nezbeda I.: Computer simulation studies of hard body fluid mixtures. II. Mol. Phys., 68, 547-561 (1989).
68. Aim K., Nezbeda I.: Thermodynamic properties of the Lennard-Jones fluid. I. Simulation data, rigorous theories and parametrized equations of state. Fluid Phase Equil., 48, 11-22 (1989).
69. Kolafa J., Nezbeda I.: Implementation of the Dahl-Andersen-Wertheim theory for realistic water-water potentials. Mol. Phys., 66, 87-95 (1989).
70. Nezbeda I., Kolafa J.: On perturbation expansion for associated liquids. Czech. J. Phys., B40, 138-150 (1990).
71. Voertler H.L., Nezbeda I.: Volume-explicit equation of state and excess volume of mixing of fused-hard-sphere fluids. Ber. Bunsenges. Phys. Chem., 94, 559-563 (1990).
72. Nezbeda I., Iglesias-Silva G.A.: Primitive model of water. III. Analytic theoretical results with anomalies for the thermodynamic properties. Mol. Phys., 69, 767-774 (1990).
73. Kalyuzhnyi Y.V., Holovko M.F., Nezbeda I.: Analytic solution of the RISM equation for n-atomic symmetric molecules. Czech. J. Phys., B40, 1098-1106 (1990).
74. Nezbeda I., Kolafa J., Towards a molecular theory of water, in Properties of water and steam, M.P.a. O.Šifner, Editor. 1990, Hemisphere Publ. Co.: New York. p. 539-546.
75. Nezbeda I., Reddy M.R., Smith W.R.: Monte-Carlo study of hard-body fluids at a hard wall: pure fluids and mixtures of spheres, heteronuclear dumbbells and linear triatomics. Mol. Phys., 71, 915-929 (1990).
76. Kolafa J., Nezbeda I.: Primitive models of associated liquids: equation of state, liquid-gas phase transition and percolation threshold. Mol. Phys., 72, 777-785 (1991).
77. Nezbeda I., Kolafa J.: A new version of the insertion particle method for determining the chemical potential by Monte Carlo simulation. Mol. Simul., 5, 391-403 (1991).
78. Nezbeda I., Kahl G.: First order correction to the three-body correlation function. Chem. Phys. Lett., 183, 337-339 (1991).
79. Kalyuzhnyi Y.V., Nezbeda I.: Analytic solution of the Wertheim's OZ equation for the Smith-Nezbeda model of associated liquids. Mol. Phys., 73, 703-713 (1991).
80. Nezbeda I., Smith W.R.: Theory of the glass transition and the amorphous state. I. The hard-sphere fluid. Mol. Phys., 75, 789-803 (1992).
81. Kolafa J., Voertler H.L., Aim K., Nezbeda I.: The Lennard-Jones fluid revisited. I. Computer simulation results. Mol. Simul., 11, 305-319 (1993).
82. Nezbeda I.: Molecular-thermodynamic reference equations of state. Fluid Phase Equil., 87, 237-253 (1993).
83. Nezbeda I., Voertler H.L.: Volume-explicit perturbed hard-sphere equation of state for gases at high pressures. Ber. Bunsenges. Phys. Chem., 97, 128-133 (1993).
84. Aim K., Kolafa J., Nezbeda I., Voertler H.L.: The Lennard-Jones fluid revisited: new thermodynamic data and new equation of state. Fluid Phase Equil., 83, 15-22 (1993).
85. Nezbeda I., Smith W.R., Kolafa J.: Molecular theory of phase equilibria in model associated mixtures: I. Binary mixtures of water and a simple fluid. J. Chem. Phys., 100, 2191-2201 (1994).
86. Kolafa J., Nezbeda I.: The Lennard-Jones fluid: an accurate analytic and theoretically-based equation of state. Fluid Phase Equil., 100, 1-34 (1994).
87. Nezbeda I., Kolafa J., Pavlicek J., Smith W.R.: Molecular theory of phase equilibria in model and real associated mixtures. II. Binary aqueous mixtures of inert gases and n-alkanes. J. Chem. Phys., 102, 9638-9646 (1995).
88. Kolafa J., Nezbeda I.: The hard tetrahedron fluid: a model for the structure of water. Mol. Phys., 84, 421-434 (1995).
89. Nezbeda I., Kolafa J.: The use of control quantities in computer simulation experiments: application to the exp-6 potential fluid. Mol. Simul., 14, 153-163 (1995).
90. Nezbeda I., Strnad M.: Monte Carlo simulations in the vicinity of the critical point: vapor-liquid coexistence curve. Czech. J. Phys., B45, 793-798 (1995).
91. Strnad M., Nezbeda I.: Equation of state and chemical potential of ternary mixtures of hard spheres and heteronuclear diatomics. Mol. Phys., 85, 91-101 (1995).
92. Pavlicek J., Nezbeda I.: Application of primitive models of association: a simple theoretical equation of state of water. Fluid Phase Equil., 116, 530-536 (1996).
93. Nezbeda I., Slovak J.: Can Lennard-Jones particles with four bonding sites realistically model water. Chem. Phys. Lett., 260, 336-340 (1996).
94. Voertler H.L., Nezbeda I., Lisal M.: The exp-6 potential fluid at very high pressures. Computer simulations and theory. Mol. Phys., 92, 813-824 (1997).
95. Nezbeda I.: Simple short-ranged models of water and their application. A review. J. Mol. Liquids, 73,74, 317-336 (1997).
96. Nezbeda I., Kolafa J., Smith W.R.: Molecular theory of phase equilibria in model and real associated mixtures: III. Binary  solutions of inert gases and n-alkanes in ammonia and methanol. Fluid Phase Equil., 130, 133-156 (1997).
97. Nezbeda I.: Fluids of pseudo-hard bodies. Mol. Phys., 90, 661-664 (1997).
98. Nezbeda I., Kolafa J., Smith W.R.: On global phase diagrams of binary mixtures. I. Systematic basis for describing types of phase equilibrium phenomena. J. Chem. Soc. Faraday Trans., 93, 3073-3080 (1997).
99. Nezbeda I., Slovák J.: A family of primitive models of water: three- four-, and five-site models. Mol. Phys., 90, 353-372 (1997).
100. Slovak J., Nezbeda I.: Extended 5-site primitive models of water: theory and computer simulations. Mol. Phys., 91, 1125-1136 (1997).
101. Strnad M., Nezbeda I.: Extended primitive models of water revisited. Mol. Phys., 93, 25-30 (1998).
102. Smith W.R., Nezbeda I., Strnad M., Triska B., Labik S.: Generalized thermodynamic perturbation theory for polyatomic fluid mixtures. I. Formulation and results for chemical potentials. J. Chem. Phys., 109, 1052-1061 (1998).
103. Kolafa J., Nezbeda I., Pavlíèek J., Smith W.R.: Global phase diagrams of model and real binary fluid mixtures: Lorentz-Berthelot mixture of attractive hard spheres. Fluid Phase Equil., 146, 103-121 (1998).
104. Predota M., Nezbeda I., Kalyuzhnyi Y.V.: Fluids of pseudo-hard bodies. II. Hard-body reference systems for water, methanol, and ammonia. Mol. Phys., 94, 937-948 (1998).
105. Nezbeda I.: Structure of water: short-ranged versus long-ranged forces. Czech. J. Phys., B48, 117-122 (1998).
106. Lisal M., Nezbeda I.: Pure fluids of homonuclear and heteronuclear square-well diatomics. I. Computer simulation study. Mol. Phys., 96, 335-347 (1999).
107. Kolafa J., Nezbeda I., Pavlicek J., Smith W.R.: Global phase diagrams of model and real binary fluid mixtures. Part II. Non-Lorentz-Berthelot mixture of attractive hard spheres. Phys. Chem. Chem. Phys., 1, 4233-4240 (1999).
108. Nezbeda I., Pavlicek J., Kolafa J., Galindo A., Jackson G.: Global phase behavior of model mixtures of water and n-alkanols. Fluid Phase Equil., 158-160, 193-199 (1999).
109. Nezbeda I., Kolafa J.: Effect of short- and long-range forces on the structure of water: temperature and density dependence. Mol. Phys., 97, 1105-1116 (1999).
110. Lisal M., Nezbeda I., Vörtler H.L.: Fluid-solid boundary of the compressed exp-6 fluids. Fluid Phase Equil., 154, 49-54 (1999).
111. Lisal M., Nezbeda I., Smith W.R.: The reaction ensemble method for the computer simulation of chemical and phase equilibria. II. The Br2+Cl2+BrCl system. J. Chem. Phys., 110, 8597-8604 (1999).
112. Lisal M., Smith W.R., Nezbeda I.: The accurate computer simulation of phase equilibrium for complex fluid mixtures. Application to binaries involving isobutene, methanol, methyl tert-butyl ether, and n-butane. J. Phys. Chem. B, 103, 10496-10505 (1999).
113. Nezbeda I., Cummings P.T.: Fifth Liblice Conference on the Statistical Mechanics of Liquids (June 7-12, 1998, Zelezna Ruda, Czech Republic), . 1999, Mol. Phys. p. 96, 1583-1585.
114. Strnad M., Nezbeda I.: An extended Gibbs ensemble. Mol. Simul., 22, 193-198 (1999).
115. Predota M., Nezbeda I.: Hydrophobic hydration at the level of primitive models. Mol. Phys., 96, 1237-1248 (1999).
116. Kolafa J., Nezbeda I.: Effect of short- and long-range forces on the structure of water. II. Orientational ordering and the dielectric constant. Mol. Phys., 98, 1505-1520 (2000).
117. Nezbeda I.: Solubility of apolar fluids in water: A simple molecular model and theory. Fluid Phase Equil., 170, 13-22 (2000).
118. Lisal M., Smith W.R., Nezbeda I.: Molecular simulation of multicomponent reaction and phase equilibria in MTBE ternary system. AIChE J., 46, 866-875 (2000).
119. Nezbeda I.: On the role of short- and long-range forces in aqueous systems. J. Mol. Liquids, 85, 249-255 (2000).
120. Strnad M., Nezbeda I.:  Parallelized sampling of the Gibbs ensemble. Mol. Phys., 98, 1887 (2000).
121. Lisal M., Smith W.R., Nezbeda I.: Computer simulation of the thermodynamic properties of high-temperature chemically-reacting plasmas. J. Chem. Phys., 113, 4885-4895 (2000).
122. Nezbeda I.: On dispersion force correction terms in perturbed equations of state. Fluid Phase Equil., 180, 175-181 (2001).
123. Lisal M., Smith W.R., Nezbeda I.: Accurate vapor-liquid equilibrium calculations for complex systems using the reaction Gibbs ensemble Monte Carlo simulation method. Fluid Phase Equil., 181, 127-146 (2001).
124. Nezbeda I., Weingerl U.: A molecular-based theory for the thermodynamic properties of water. Mol. Phys., 99, 1595-1606 (2001).
125. Kettler M., Voertler H.L., Nezbeda I., Strnad M.: Coexistence properties of higher n-alkanes modelled as Kihara fluids: Gibbs ensemble simulations. Fluid Phase Equil., 181, 83-94 (2001).
126. Nezbeda I., Lisal M.: Effect of short and long range forces on the thermodynamic properties of water. A simple short range reference system. Mol. Phys., 99, 291-300 (2001).
127. Kolafa J., Nezbeda I., Lisal M.: Effect of short- and long-range forces on the properties of fluids. III. Dipolar and quadrupolar fluids. Mol. Phys., 99, 1751-1764 (2001).
128. Nezbeda I.: On molecular-based equations of state. Rigor versus speculations. Fluid Phase Equil., 182, 3-15 (2001).
129. Nezbeda I.: Can we understand (and model) aqueous solutions without any electrostatic interactions? Mol. Phys., 99, 1631-1639 (2001).
130. Kettler M., Nezbeda I., Chialvo A.A., Cummings P.T.: Effect of the range of interactions on the properties of fluids. Phase equilibria in pure carbon dioxide, acetone, methanol, and water. J. Phys. Chem. B, 106, 7537-7546 (2002).
131. Lisal M., Kolafa J., Nezbeda I.: An examination of the five-site potential (TIP5P) for water. J. Chem. Phys., 117, 8892-8897 (2002).
132. Predota M., Nezbeda I., Cummings P.T.: Hydrophobic hydration at the level of primitive models. II. Large solutes and water restructuring. Mol. Phys., 100, 2189-2200 (2002).
133. Vlcek L., Nezbeda I.: Size and shape dependence of the hydrophobic hydration at the level of primitive models. PCCP, 4, 3704-3711 (2002).
134. Predota M., Ben-Naim A., Nezbeda I.: On independence of the solvation of interaction sites of a water molecule. J. Chem. Phys., 118, 6446-6454 (2003).
135. Vlcek L., Slovak J., Nezbeda I.: Thermodynamic perturbation theory of the second-order: Implementation for models with double-bonded sites. Mol. Phys., 101, 2921-2927 (2003).
136. Slovak J., Nezbeda I.: On accuracy of Wertheim's thermodynamic perturbation theory for primitive models of water. Mol. Phys., 101, 789-798 (2003).
137. Nezbeda I.: Modeling of aqueous electrolytes at a molecular level: Simple short-range models and structure breaking and structure enhancement phenomena. J. Mol. Liquids, 103-104C, 309-317 (2003).
138. Vlcek L., Nezbeda I.: From realistic to primitive models: a primitive model of methanol. Mol. Phys., 101, 2987-2996 (2003).
139. Lisal M., Nezbeda I.: Conformations of attractive, repulsive, and amphiphilic polymer chains in a simple supercritical solvent: Molecular simulation study. J. Chem. Phys., 119, 4026-4034 (2003).
140. Lisal M., Nezbeda I., Smith W.R.: Vapor-liquid equilibria in five-site (TIP5P) models of water. J. Phys. Chem. B, 108, 7412-7414 (2004).
141. Lisal M., Nezbeda I.:  Conformations of homopolymer chains and their phase behavior in a simple supercritical solvent. Fluid Phase Equil., 222-223C, 247-254 (2004).
142. Vlcek L., Nezbeda I.: Thermodynamics of simple models of associating fluids: Primitive models of ammonia, methanol, ethanol, and water. Mol. Phys., 102, 771-781 (2004).
143. Nezbeda I., Vlcek L.: Thermophysical properties of fluids: From realistic to simple models and their applications. Int. J. Thermophys., 25, 1037-1049 (2004).
144. Nezbeda I., Smith W.R.: On the calculation of the critical temperature from the second virial coefficient. Fluid Phase Equil., 216, 183-186 (2004).
145. Vlcek L., Nezbeda I.: From realistic to simple models of associating fluids. II. Primitive models of ammonia, ethanol, and models of water revisited. Mol. Phys., 102, 485-497 (2004).
146. Nezbeda I.: Role of the range of intermolecular interactions in fluids. Current Opinion in Colloid and Interface Science, 9, 107-111 (2004).
147. Vlcek L., Nezbeda I.: From realistic to simple models of fluids. III. Primitive models of carbon dioxide, hydrogen sulphide, and acetone, and their properties. Mol. Phys., 103, 1905-1915 (2005).
148. Nezbeda I.: Towards a unified view of fluids. Mol. Phys., 103, 59-76 (2005).
149. Trokhymchuk A., Nezbeda I., Jirsak J., Henderson D.: Hard-sphere radial distribution function again. J. Chem. Phys., 123, 024501-10 (2005).
150. Nezbeda I., Kolafa J., On the Role of the Range of Intermolecular Interactions in Fluids, in “Ionic Soft Matter: Modern Trends in Theory and Applications”, D. Henderson, M. Holovko, and A. Trokhymchuk, (Editors). Springer (Dordrecht), 2005.
151. Vlcek L., Nezbeda I.: Potential of mean force between ions in infinitely diluted simple short-range models of aqueous electrolytes. Cond. Matter Phys., 8, 261-270 (2005).
152. Chialvo A.A., Kettler M., Nezbeda I.: Effect of the range of interactions on the properties of fluids. Part II. Structure and phase behavior of acetonitrile, hydrogen fluoride, and formic acid. J.  Phys. Chem. B, 109, 9736-9750 (2005).
153. Moucka F., Nezbeda I.: Detection and characterization of structural changes in the hard-disk fluid under freezing and melting conditions. Phys. Rev. Lett., 94, 040601 (2005).
154. Gonzales-Salgado D., Nezbeda I.: Excess properties od aqueous mixtures of methanol: Simulation versus experiment. Fluid Phase Equil., 240, 161-166 (2006).
155. Lisal M., Nezbeda I., Ungerer P., Teuler J. M., Rousseau B.: Low-temperature vapor-liquid equilibria from parallelized molecular dynamics simulations. Application to 1- and 2-methylnaphthalene. J. Phys. Chem. B, 110 , 12083-12088 (2006).
156. Jedlovszky P., Predota M., Nezbeda I.: Hydration of apolar solutes of varying size. A systematic study. Mol. Phys., 104 , 2465-2476 (2006).
157. Nezbeda I., Kolafa J., Lisal M.: Molekularni simulace klasickych tekutin. Ces. cas. fyz. A, 2006 , 148-151 (2006).
158. Smith W. R., Lisal M., Nezbeda I.: Molecular-level Monte Carlo simulation at fixed entropy. Chem. Phys. Lett., 426 , 436-440 (2006).
159. Vega C., Abascal J. L. F., Nezbeda I.: Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P like models: TIP4P/Ew, TIP4P/2005, and TIP4P/Ice. J. Chem. Phys., 125 , 034503 (2006).
160. Vlcek L., Nezbeda I.: Excess properties of aqueous mixtures of methanol: Simple models versus experiment. J. Mol. Liq., 131-132, 158-162 (2007).
161. Jirsak J., Nezbeda I.: Molecular mechanisms underlying the thermodynamic properties of water. J. Mol. Liq., 134, 99-106 (2007).
162. Rouha M., Nezbeda I.: Lower virial coefficients of primitive models of polar and associating fluids. J. Mol. Liq., 134, 107-110 (2007).
163. Moucka F., Rouha M., Nezbeda I.: Efficient multi-particle sampling in Monte Carlo simulations on fluids: Application to polarizable models. J. Chem. Phys., 126, 224106-13 (2007).
164. Jirsak J., Nezbeda I.: Molecular-based equation of state for TIP4P water. J. Mol. Liq., 136, 310-316 (2007).
165. Melnyk R., Moucka F., Nezbeda I., Trokhymchuk A.: A novel perturbation theory for the structure factor of the attractive hard-core Yukawa fluid . J. Chem. Phys., 127, 094510-8 (2007).
166. Jirsak J., Nezbeda I.: Towards a statistical mechanical theory of water: Analytical theory for a short-ranged reference system. J. Chem. Phys., 127, 124508-7 (2007).
167. Figueroa-Gerstenmaiera S., Francova M., Kowalski M., Lisal M., Nezbeda I., Smith W. R.: Molecular-level computer simulation of a vapor-compression refrigeration cycle. Fluid Phase Equil., 259, 195-200 (2007).
168. Skvor J., Nezbeda I., Brovchenko I., Oleinikova A.: Percolation transition in fluids: Scaling behavior of the spanning probability functions. Phys. Rev. Lett., 99, 127801-4 (2007).
169. Skvor J., Nezbeda I.: On universality of the wrapping percolation transition. Coll. Czech. Chem. Commun., 73, 401-412 (2008).
170. Kolafa J., Moucka F., Nezbeda I.: Handling electrostatic interactions in molecular simulations: A systematic study. Coll. Czech. Chem. Commun., 73, 481-506 (2008).
171. Jirsak J., Nezbeda I.: Fluid of hard spheres with a modified dipole: Simulation and theory. Coll. Czech. Chem. Commun., 73, 541-557 (2008).
172. Rouha M., Moucka F., Nezbeda I.: The effect of cross interactions on mixing properties: Non-Lorentz-Berthelot Lennard-Jones mixtures. Coll. Czech. Chem. Commun., 73, 533-540 (2008).
173. Rouha M., Nezbeda I.: Thermodynamics of pseudo-hard body mixtures. Mol. Phys., 106, 2481-2485 (2008).
174. Rouha M., Nezbeda I.: Non-Lorentz-Berthelot Lennard-Jones mixtures: A systematic study. Fluid Phase Equil., 277, 42-48 (2009).
175. Rouha M., Nezbeda I.: Fluids of pseudo-hard bodies: From simulations to equations of state. Fluid Phase Equil., 278, 15-19 (2009).
176. Melnyk R., Nezbeda I., Henderson D., Trokhymchuk A.: On the role of the reference system in perturbation theory: An augmented van der Waals theory of simple fluids. Fluid Phase Equil.,279, 1-10 (2009).
177. Moucka F., Nezbeda I.: Multi-particle sampling in Monte Carlo simulations on fluids: Efficiency and extended implementations. Mol. Simul., 35, 660-672 (2009).
178. Moucka F., Nezbeda I.: Partial molar volume of methanol in water: Effect of polarizability. Coll. Czech. Chem. Commun., 74, 559-563 (2009).
179. Skvor J., Nezbeda I.: Percolation threshold parameters of fluids. Phys. Rev. E, 79, 041141-7 (2009).
180. Smith W. R., Francova M., Kowalski M., Nezbeda I.: Refrigeration cycle design for refrigerant mixtures by molecular simulation. Coll. Czech. Chem. Commun., 75, 383-391 (2010).
181. Melnyk R., Orea P., Nezbeda I., Trokhymchuk A.: Liquid/vapor coexistence and surface tension of the Sutherland fluid with a variable range of interaction: Computer simulation and perturbation theory studies. J. Chem. Phys., 132, 134504-8 (2010).
182. Predota M., Nezbeda I., Parez S.: Coarse-grained potential for interaction with a spherical colloidal particle and planar wall. Coll. Czech. Chem. Commun., 75, 527-545 (2010).
183. Jirsak J., Nezbeda I.: A note on scenarios of metastable water. Coll. Czech. Chem. Commun., 75, 593-605 (2010).
184. Moucka F., Nezbeda I.: The multi-particle sampling method in Monte Carlo simulations on fluids and its efficient implementations. Mol. Simul., 36, 526-534 (2010).
185. Krejci J, Nezbeda I., Melnyk R., Trokhymchuk A.: EXP6 fluids at extreme conditions modeled by 2-Yukawa potentials. J. Chem. Phys., 133, 094503-8 (2010).
186. Nezbeda I., Melnyk R., Trokhymchuk A.: A new concept for augmented van der Waals equations of state.  J. Supercrit. Fluids, 55, 448-454 (2010).
187. Skvor J., Nezbeda I.: Percolation line and response functions in simple supercritical fluids. Mol. Phys., 109, 133-139 (2011).
188. Melnyk R., Nezbeda I., Trokhymchuk A.: Vapour/liquid coexistence in long-range Yukawa fluids determined by means of an augmented van der Waals approach. Mol. Phys., 109, 113-121 (2011).
189. Rouha M., Nezbeda I.: Excess properties of aqueous solutions: Hard spheres versus pseudo-hard bodies. Mol. Phys., 109, 613-617 (2011).
190. Moucka F., Nezbeda I.: Water-methanol mixtures with non-Lorentz-Berthelot combining rules. J. Mol. Liq., 159, 47-51 (2011).
191. Nezbeda I., Melnyk R., Trokhymchuk A.: Augmented van der Waals equations of state: SAFT-VR versus Yukawa based van der Waals equation. Fluid Phase Equil., 309, 174-178 (2011).
192. Moucka F., Lisal M., Skvor J., Jirsak J., Nezbeda I., Smith W. R.: Molecular Simulation of Aqueous Electrolyte Solubility: 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl. J. Phys. Chem. B, 115, 7849-7861 (2011).
193. Krejci J., Nezbeda I., Melnyk R., Trokhymchuk A.: Virial coefficients and vapor-liquid equilibria of the EXP6 and 2-Yukawa fluids. Cond. Mater. Phys., 14, 23004-8 (2011).
194. Hlushak S., Trokhymchuk A., Nezbeda I.: Improved first order mean spherical approximation for simple fluids. Cond. Matter Phys.,14, 33004-8 (2011).
195. Nezbeda I., Jirsak J.: Water and aqueous solutions: Simple non-speculative model approach. Phys. Chem. Chem. Phys., 13, 19689-19703 (2011).
196. Krejci J., Nezbeda I., Melnyk R., Trokhymchuk A.: Mean spherical approximation for the Lennard-Jones-like two Yukawa model: Comparison against Monte Carlo data. Cond. Matter Phys., 14, 33005-12 (2011).
197. Krejci J., Nezbeda I.: The critical temperature and properties of real gas from low order perturbed virial expansions. Fluid Phase Equil., 314, 156-160 (2012).
198. Skvor J., Nezbeda I.: Percolation line, response functions, and Voronoi polyhedra analysis in supercritical water. Cond. Matt. Phys., 15, 23301-8 (2012).
199. Nezbeda I., Skvor J.: Excluded volume versus hydrogen bonding: Complementary or incompatible concepts?. Mol. Phys.,110, 2987-2992 (2012).
200. Nezbeda I., Rouha M.: Extended excluded volume: Its origin and consequences. Pure Appl. Chem., 85, 201-210 (2013).
201. Moucka F., Nezbeda I., Smith W. R.: Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations. J. Chem. Phys., 138, 154102-9 (2013).
202. Moucka F., Nezbeda I., Smith . R.: Computationally efficient Monte Carlo simulations for polarizable models: multi-particle-move method for water and aqueous electrolytes. Mol. Simul., 39, 1125-1134 (2013).
203. Moucka F., Nezbeda I., Smith W. R.: Molecular force field development for aqueous electrolytes: 1. Incorporating appropriate experimental data and the inadequacy of simple electrolyte force fields based on Lennard-Jones and point charge interactions with Lorentz-Berthelot rules. J. Chem. Theory Comput., 9, 5076-5085 (2013).
204. Moucka F., Nezbeda I., Smith W. R.: Molecular Simulation of Aqueous Electrolytes: Water Chemical Potential Results and Gibbs-Duhem Equation Consistency Tests. J. Chem. Phys., 139, 124505-7 (2013).
205. Moucka F., Nezbeda I.: Gibbs ensemble simulation on polarizable models: Vapor-liquid equilibrium in Baranyai-Kiss models of water. Fluid Phase Equil., 360, 472-476 (2013).
206. J. Jirsak, J. Skvor, I. Nezbeda: Toward a simple molecular theory of hydrophobic hydration. J. Mol. Liq.,189, 13-19 (2014).
207. Figueroa-Gerstenmaier S., Lisal M., Nezbeda I., Smith W. R., Trejos V. M.: Prediction of Isoenthalps, Joule-Thomson Coefficients and Joule-Thomson Inversion Curves of Refrigerants by Molecular Simulation. Fluid Phase Equil., 375, 143-151 (2014).
208. Jirsak J., Moucka F., Nezbeda I.: Insight into Electrospinning via Molecular Simulations. Ind.&Chem. Eng. Res., 53, 8257-8264 (2014).
209. Jirsak J., Moucka F., Skvor J., Nezbeda I.: Aqueous electrolyte surfaces in strong electric fields: Molecular insight into nanoscale jets and bridges. Mol. Phys. 113, 848-853 (2015).
210. Vlcek L.; Uhlik F.; Moucka F.; Nezbeda I.; Chialvo A.: Thermodynamics of Small Alkali Halide Cluster Ions: Comparison of Classical Molecular Simulations with Experiment and Quantum Chemistry. J. Phys. Chem. A, 119, 488-500 (2015).
211. Nezbeda I., Jirsak J., Moucka F., Smith W. R.: Surfaces of aqueous solutions in strong electric field. Molecular insight into bridging and jetting phenomena. Cond. Matt. Phys., 18, 13602-10 (2015).
212. Trokhymchuk A., Melnyk R., Nezbeda I.: Virial expansions and augmented van der Waals approach: Application to Lennard-Jones-like Yukawa fluid. Cond. Matt. Phys., 18, 13501-12 (2015).
213. Smith W. R., Moucka F., Nezbeda I.: Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields. J. Chem. Theory Comput., 11, 1756-1764 (2015).
214.  
215. Chialvo A., Moucka F., Vlcek L., Nezbeda I.: Vapor-liquid Equilibrium and Polarization Behavior of the GCP Water Model: Gaussian Charge-on-spring versus Dipole Self-consistent Field approaches to induced polarization. J. Phys. Chem. B, 119, 5010-5019 (2015).
216. Smith W. R., Moucka F., Nezbeda I.: Osmotic Pressure of Aqueous Electrolyte Solutions via Molecular Simulations of Chemical Potentials: Application to NaCl. Fluid Phase Equil., 407, 76-83 (2016).
217. Nezbeda I., Moucka F., Smith W. R.: Recent progress in molecular simulation of aqueous electrolytes: Force fields, chemical potentials and solubility. Mol. Phys.114, 1665-1690 (2016).
218.  Melnyk R., Nezbeda I., Trokhymchuk A.: Structure factor of a hard-core fluid with short-range Yukawa attraction: analytical FMSA theory against Monte Carlo simulations. Mol. Phys. 114, 2523-2529 (2016).
219. Nezbeda I. Jirsak J., Moucka F.: Molecular modeling and simulations. Chap. 13 in Electrospun nanofibers (Mehdi Afshari, Ed.,1st edition). Elsevier, 2016. ISBN 9780081009079.
220. Nezbeda I.: Simulations of vapor-liquid equilibria: Routine versus thoroughness. J. Chem. & Eng. Data,61, 3964-3969 (2016).
221. Moucka F., Nezbeda I.: Thermodynamics of supersaturated steam: Molecular simulation results. J. Chem. Phys. 145, 244501-8 (2016).
222. Trokhymchuk A., Melnyk R., Holovko M., Nezbeda I.: Role of the reference system in study of fluid criticality by effective LGW Hamiltonian approach. J. Mol. Liq. 228, 194-200 (2017).
223. Rouha M., Nezbeda I.: Second virial coefficients: A route to combining rules? Mol. Phys., 115, 1191-1199 (2017).
224. Skvor J., Skvara J., Jirsak J., Nezbeda I.: A General Method for Determining Molecular Interfaces and Layers. J. Mol. Graphics Model., 76, 17-35 (2017).
225. Smith W. R., Jirsak J., Nezbeda I., Qi W.: Molecular Simulation of Caloric Properties of Fluids Modelled by Force Fields with Intramolecular Contributions: Application to Heat Capacities. J. Chem. Phys.147, 034508 (2017).
226. Skvara J., Skvor J., Nezbeda I.: Evaluation of the contact angle from molecular simulations. Mol. Simul., 44, 190-199 (2018).
227. Moucka F., Skvara J., Nezbeda I.: Structure of supercooled water: Polarizable BK3 model versus non-polarizable models. J. Mol. Liq., 261, 303-318 (2018).
228. Smith W. R., Nezbeda I., Kolafa J., Moucka F.: Recent progress in the simulation of thermodynamic properties of aqueous electrolyte solutions. Fluid Phase Equil., 466, 19-30 (2018).
229. Rouha M., Nezbeda I., Hruby J., Moucka F.: Higher virial coefficients of water. J. Mol. Liq. 270, 81-86 (2018).
230. Skvara J., Nezbeda I.: Molecular dynamics study of racemic mixtures: Solutions of ibuprofen and β -cyclodextrin in methanol. J. Mol. Liq.265, 791-796 (2018).
231. Nezbeda I., Moucka F.: Thermodynamics of supersaturated steam: Towards an equation of state. Fluid Phase Equil. 484, 114-121 (2019).
232. Kalyuzhnyi Yu., Skvara J., Nezbeda I.: Analytic results for the three- and four-particle correlation functions of the fluid of hard disks. J. Chem. Phys. 150, 034502 (2019).
233. Nezbeda I.: Vapor-liquid equilibria from molecular simulations: Some issues affecting reliability and reproducibility. Mol. Phys. 117, 2814-2821 (2019).
234. Skvara J., Nezbeda I.: Surface of aqueous solutions of alkali halides: layer by layer analysis. Mol. Simul. 45, 358-372 (2019).
235. Kalyuzhnyi Yu. V, Nezbeda I., Cummings P. T.: Integral equation theory for a mixture of spherical and patchy colloids: Analytical description. Soft Matter 16, 3456-3465 (2020).
236. Skvara J., Nezbeda I., Izak P.: Molecular dynamics study of racemic mixtures. II. Temperature dependence of the separation of ibuprofen racemic mixture with β -cyclodextrin in methanol solvent. J. Mol. Liq.,302, 112575-6 (2020).
237. Nezbeda I.: On molecular-based equations of state: Perturbation theories, simple models, and SAFT modeling. Frontiers in Phys., in press.
238. Nezbeda I., Skvara J.: On industrial applications of molecular simulations. Mol. Simul., submitted.
239. Moucka F., Nezbeda I.: Structure of water-methanol mixtures: Non-polarizable versus polarizable models. Mol. Phys., to be submitted.