PUBLICATIONS by Miklos Kertesz
1. "PPP DODS Crystal Orbital Calculations of Polyene, Polyformamide, Polycytosine
and Poly(s-triazine)"
Kertesz, M.; Suhai, S.; Ladik, J. Acta Phys. Acad. Sci. Hung.1974, 36, 77-90.
2. "On a Variational Localization of Wannier Functions"
Kertesz, M.; Biczo, G. Phys. Stat. Sol. (b) 1973, 60, 249-254.
3. "An Extension of Takeuti's Green's Function Formalism For Excitons to the ManyBand Case"
Kertesz, M. Phys. Stat. Sol. (b) 1974, 62, K75-K77.
4. "Broken-Symmetry (Spin-Restricted)Hartree-Fock Crystal Orbitals in an Infinite OneDimensional Model"
Kertesz, M. Phys. Stat. Sol. (b) 1975, 69, K141-K144.
5. "Comparison of Different Resolvent Matrix Methods Applicable for Studies of Local
Perturbation Phenomena"
Kertesz, M.; Biczo, G. Conf. Chem. Res. and Educ., Ljubljana, Zagreb, Ed. D. Hadzi,
North-Holland, 1975, 4, 95-108.
6. "Ab Initio Crystal Orbital Treatment of Hydrogen Fluoride (HF) Chains"
Kertesz, M.; Koller, J.; Azman, A. Chem. Phys. Lett. 1975, 36, 576-579.
7. "Ab Initio Energy Band Structure of Polysulfur Nitride, (SN)x"
Kertesz, M.; Koller, J.; Azman, A.; Suhai, S. Phys. Lett. 1975, A55, 107-109.
8. "Spin Projected EHF Method III. Applications to -Electron Systems"
Mayer, I.; Kertesz, M. Int. J. Quant. Chem. 1975, 9, 527-536.
9. "Eine neue Methode zur Berechnung der Ladungsverteilung in Polymere unter
Berücksichtigung der Endeffekte"
Biczo, G.; Kertesz, M.; Suhai, S. Zeitschrift f. Chemie 1975, 15, 203-204.
10. "Ab Initio Study of a Linear of Chain of H Atoms Using Different Orbitals for
Different Spin"
Kertesz, M.; Koller, J.; Azman, A. Phys. Rev., B, 1976, 14, 76-77.
11. "Ab Initio Crystal Orbital Studies on Linear Chain of a Atoms"
Kertesz, M.; Koller, J.; Azman, A. Theoret. Chim. Acta (Berl.) 1976, 41, 89-91.
12. "Intermediate Excitons in Polymers"
Kertesz, M. Kem. Kozl. 1976, 46, 393-397, in Hungarian.
13. "Ab Initio Crystal Orbital Study of HCN Linear Chain"
Kertesz, M.; Koller, J.; Azman, A. Chem. Phys. Lett. 1976, 41, 146-148.
14. "Ab Initio Studies on a Hydrogen Bonded Infinite Formic Acid Chain"
Kertesz, M.; Koller, J.; Zakrajsek, E.; Azman, A. Z. Naturforsch.1976, 31a, 637-638.
15. "Ab Initio Crystal Orbital Study of a Polysulfur Nitride, (SN)x Chain"
Kertesz, M.; Koller, J.; Azman, A. Phys. Stat. Sol. (b), 1976, 77, K157-K160.
16. "On the Ab Initio Crystal Orbital Method"
Kertesz, M. Acta Phys. Acad. Sci. Hung. 1976, 41, 107-123.
17. "On the Electronic Structure of Disulfur Dinitride, S2N2: Comments on the
Applicability of Semi-empirical Energy Band Methods for Polysulfur Nitride, (SN)x"
Kertesz, M.; Suhai, S.; Azman, A.; Kocjan, D.; Kiss, A.I. Chem. Phys. Lett.1976, 44, 5357.
18. "A Comparison of Different DODS Methods When the Number of Electrons
Increases"
Mayer, I.; Kertesz, M. Int. J. Quant. Chem. 1976, 10, 961-966.
19. SCF All-Valence Electron Energy Band Structure of Poly(SN)"
Suhai, S.; Kertesz, M. J. Phys. C., Solid State Phys. 1976, 9, 347-350.
20. "Quantum Chemical Studies on (SN)x"
Kertesz, M.; Azman, A.; Kiss, A.I.; Koller, J. Lecture Notes in Physics, Ed. by Pal, L.; et
al. Siofok, Hungary, Springer V., 65, 1977, 611-617.
21. "Ab Initio Hartree-Fock Crystal Orbital Studies. Energy Bands in Polyene
Reconsidered"
Kertesz, M.; Koller, J.; Azman, A. J. Chem. Phys. 1977, 67, 1180-1186.
22. "Calculated Forbidden Band Gap in Periodic Protein Models Indicating Them to be
Insulators"
Kertesz, M.; Koller, J.; Azman, A. Nature 1977, 266, 278.
23. "Density of States for a Three-Dimensional Disordered Alloy"
Pumpernik, D.; Borstnik, B.; Kertesz, M.; Azman, A. Z. Naturforsch.1977, 32a, 295-298.
24. "2-3 Benzacridinium (TCNQ)2: A Small Band Gap Semiconductor"
Mihaly, G.; Said, G.; Gruner, G.; Kertesz, M. Solid State Comm.1977, 21, 1115-1118.
25. "Non Empirical Calculations of Hydrogen Fluoride (HF) Cluster and Chain Dipole
Moments"
Kertesz, M.; Koller, J.; Azman, A. J. Mol. Structure 1977, 36, 336-338.
26. "Ab Initio Crystal Orbital Treatment of a Disordered System"
Kertesz, M.; Koller, J.; Azman, A. Z. Naturforsch 1977, 32a, 453-455.
27. "Electronic and Transport Properties of Polypeptides: An Ab Initio Crystal Orbital
Study of a Period Polyglycine Chain"
Kertesz, M.; Koller, J.; Zakrajsek, E.; Azman, A. Phys. Rev.1978, B18, 5649-5655.
28. "Ab Initio Hartree-Fock Crystal Orbital Studies II. Energy Bands of an Infinite
Carbon Chain"
Kertesz, M.; Koller, J.; Azman, A. J. Chem. Phys. 1978, 68, 2779-2782.
29. "On the Electronic Structure of Polydiacetylenes as Studied by the Ab Initio Crystal
Orbital Method"
Kertesz, M.; Koller, J.; Azman, A. Chem. Phys. 1978, 27, 273-280.
30. "Ab Initio Crystal Orbital Study of Hydrogen Fluoride Chain. Basis Set Dependence"
Kertesz, M.; Koller, J.; Azman, A. Z. Naturforsch. 1978, 33a, 249-250.
31. "Structure of Infinite Polyenes: Ab Initio Quantum Chemical Study"
Kertesz, M.; Koller, J.; Azman, A. J.C.S. Chem. Comm. 1978, 575-576.
32. "Electronic Structures of Polydiacetylene Backbones"
Kertesz, M.; Koller, J.; Azman, A. Chem. Phys. Lett. 1978, 56, 18-19.
33. "Electronic Structure and Transport Properties of Polypeptides: Polyglycine Chain
With Hydrated Side Group"
Kertesz, M.; Koller, J.; Azman, A. Z. Naturforschung 1978, 33a, 1392.
34. "Crystal Orbital Studies of Polymers With Defects"
Kertesz, M.; Koller, J.; Zakrajsek, E.; Azman, A. Chem. Phys. Lett.1978, 53, 446-448.
35. "Coulomb Effects in the Organic Charge Transfer Salt TTT2I3"
Kamaras, K.; Kertesz, M. Solid State Comm. 1978, 28, 607-611.
36. "Complex TCNQ Salts With Asymmetric Donors: I. Transport Properties"
Holczer, K.; Mihaly, G.; Janossy, A.; Gruner, G.; Kertesz, M. J. Phys. C.1978, 11, 47074725.
37. "On Hartree-Fock Orbital and Total Energies in Extended Systems"
Kertesz, M.; Koller, J.; Azman, A. J. Chem. Phys. 1978, 69, 2937.
38. "On the Electronic Properties of Polypeptides"
Kertesz, M. Magy., Fiz. Foly. 1978, 26, 431-442.
39. "Energy Band Structure of (SN)x Chain: Unrestricted Hartree-Fock and Charge
Density Wave Solutions"
Kertesz, M.; Koller, J.; Azman, A. Int. J. Quant. Chem. 1978, 14, 239.
40. "Numerical Calculation of Localized Wannier Functions from Ab Initio Hartree-Fock
Wave Functions"
Kertesz, M.; Koller, J.; Azman, A. Solid State Comm. 1979, 30, 329-330.
41. "Different Orbitals for Different Spins: Fully Variational Ab Initio Studies on
Hydrogen and Carbon Atomic Chains, Polyene and Poly(sulphur nitride)"
Kertesz, M.; Koller, J.; Azman, A. Phys. Rev. 1979, B19, 2034-2040.
42. "Electronic Structure and Spectra of Tetrathiotetracene and Related Molecules"
Kiss, A.I.; Kertesz, M.; Carsky, P.; Wedel, H. Tetrahedron 1979, 35, 515-518.
43. "Deuteron Quadrupole Coupling Constant in a Hydrogen Fluoride Chain"
Kertesz, M.; Koller, J.; Jagodic, F.; Azman, A. J. Mol. Struct.1979, 53, 143-145.
44. "On Quantum Chemical Calculation of Hopping Integrals in Organic Solids"
Kertesz, M.; Koller, J.; Azman, A. Quasi One-Dimensional Conductors I, Proceedings,
Dubrovnik, Barisic, S.; Bjelis, A.; Cooper, J.R.; Leontic, B., Lecture Notes in Physics,
Vol. 95, Springer V., Berlin, 1979, 171-173.
45. "Numerical Estimations of Coulomb Effects in bis(tetrathiotetracene), TTT2T3"
Kertesz, M.; Kamaras, K. Lecture Notes in Physics 1979, 95, 84-87.
46. "Bond Length Alternation and Energy Gap in (CH)x. Application of the Intermediate
Exciton Formalism"
Kertesz, M. Chem. Phys. 1979, 44, 349-356.
47. "Ferromagnetic State of A Model Chain"
Kertesz, M.; Koller, J.; Azman, A. Z. Naturforsch. 1979, 34a, 527-528.
48. "Localized Orbitals in an Extended Hydrogen-Bonded System, (HF)x"
Kertesz, M.; Koller, J.; Azman, A. J. Mol. Structure 1979, 56, 289-292.
49. "Crystal Orbital Studies of the (HCN)x Chain"
Kertesz, M.; Koller, J.; Azman, A. Chem. Phys. Lett. 1980, 69, 225-226.
50. "Nuclear Distortion of the Equidistant Arrangement in Transpolyacetylene"
Kertesz, M.; Koller, J.; Azman, A. Int. J. Quantum Chem. 1980, 18, 645-650.
51. "Ab Initio Techniques for Ground State Calculations in Polymers"
Kertesz, M.; Koller, J.; Azman, A. Recent Advances in the Quantum Theory of Polymers,
Proceedings, Namur (1979), Andre, J.M.; Bredas, J.L.; Delhalle, J.; Ladik, J.; Leroy, G.;
Moser, C., Lecture Notes in Physics, Vol. 113, Springer V., Berlin, 1980, 56-79.
52. "Need for Electronic Correlation Calculations in Polymers"
Kertesz, M.; Koller, J.; Azman, A. Int. J. Quantum Chem. Symp.1980, 14, 463-466.
53. "On the Electronic Structure of Periodic Polyglycine"
Kertesz, M.; Koller, J.; Azman, A. Int. J. Quantum Chem. Quant. Biol. Symp.1980, 7,
177-179.
<>54a. “On the use of Wannier functions in the CI calculation of the extended system”
M. Kertesz, J. Koller A. Azman, Journal of Molecular Structure 1980, 61, 313-316.
54. "Optical Rotatory Strength Calculation by Evaluating the Gradient Matrix Through
the Equation of Motion"
Surjan, P.R.; Kertesz, M. Theoret. Chim. Acta (Berl.), 1980, 55, 103-113.
55. "Bond Length Alternation and Forbidden Energy Gap in Conjugated Periodic
Polymers"
Kertesz, M.; Koller, J.; Azman, A. Photon Electron and Ion Probes of Polymer Structure
and Properties, Dwight, W.; Fabish, T.J.; Thomas, H.R., Eds., Am. Chem. Soc. Symp.
Series 1981, 162, 105-111.
56. "Anisotropy of the Dielectric Constant of Polyacetylene"
Devreux, F.; Dory, I.; Mihaly, L.; Pekker, S.; Janossy, A.; Kertesz, M. J. Polymer Sci.,
Polymer, Phys. Ed. 1981, 19, 743-747.
57. "Trapping of Phase Kinks in Polyacetylene"
Kertesz, M.; Surjan, P.R. Solid State Comm. 1981, 39, 611-614.
58. "Electronic Density of States of a Stereoirregular Polyethylene"
Kertesz, M.; Gondor, G. J. Phys. C. Solid State Phys. 1981, 14, L851-L854.
59. "Exact Exchange Asymptotics in Polymer Hartree-Fock Calculations"
Monkhorst, H.J.; Kertesz, M. Phys. Rev. B 1981, 24, 3015-3024.
60. "Smooth Energy Band Interpolation with Gradient Utilization"
Kertesz, M.; Hughbanks, T. Phys. Rev. 1981, B24, 6870-6879.
61. "On Trapping of Phase Kinks in Polyacetylene"
Kertesz, M.; Surjan, P.R.; Holczer, K. Mol. Cryst. Liquid Cryst. 1981,77, 341-349.
62. "Electronic Structure of Polymers"
Kertesz, M. Adv. Quantum Chem. 1982, 15, 161-214.
63. "Interpolation of Singular Energy Bands"
Kertesz, M.; Vonderviszt, F. Phys. Rev. 1982, B25, 7834-7835.
64. "Electronic Structure of Long Polyiodide Chains"
Kertesz, M.; Vonderviszt, F. J. Am. Chem. Soc. 1982, 104, 5889-5892.
65. "Application of the Intermediate Exciton Formalism to H2 Molecular Chains"
Kertesz, M.; Koller, J.; Azman, A. Croatica Chem. Acta 1982, 55, 85-89.
66. "Change of Geometry of Polyacetylene Upon Charge Transfer"
Kertesz, M.; Vonderviszt, F.; Pekker, S. Chem. Phys. Lett. 1981, 90, 630-633.
67. "Localization and Delocalization: Distinction Between Through Space and Through
Bond Interactions"
Surjan, P.J.; Mayer, I.; Kertesz, M. J. Chem. Phys. 1982, 77, 2454-2559.
68. "Change of C-C Bond Length in Layers of Graphite Upon Charge Transfer"
Kertesz, M.; Vonderviszt, F.; Hoffmann, R. In: Intercalated Graphites, Ed. by
Dresselhaus, M.S.; Dresselhaus, G.; Fisher, J.E.; Moran, M.J. Elsevier, 1983, p. 141-143.
69. "Ab Initio Studies on Density-Matrix Asymptotics in Extended Systems"
Surjan, P.R.; Kertesz, M.; Karpfen, A.; Koller, J. Phys. Rev.1983, B27, 7583-7588.
70. "Higher Order Peierls Distortion of One-Dimensional Carbon Skeletons"
Kertesz, M.; Hoffmann, R. Solid State Comm. 1983, 47, 97-102.
71. "A Hypothetical Metallic Allotrope of Carbon"
Hoffmann, R.; Hughbanks, T.; Kertesz, M.; Bird, P.H. J. Am. Chem. Soc. 1983. 105,
4831-4832.
72. "Preparation and Properties of High Quality Polyacetylene"
Knoll, P.; Kuzmany, H.; Surjan, P.R.; Kertesz, M. J. Phys. Colloq. 1983, C3, Supp. 6,
155-158.
73. "Electronic Transition Moments and Optical Absorption for trans-Polyacetylene"
Kuzmany, H.; Surjan, P.R.; Kertesz, M. Solid State Commun. 1983, 48, 243-247.
74. "The Graphite-to-Diamond Transformation"
Kertesz, M.; Hoffmann, R. J. Solid State Chem. 1984, 54, 313-319.
75. "Octahedral vs. Trigonal-prismatic Coordination and Clustering in Transition Metal
Dichalcogenides"
Kertesz, M.; Hoffmann, R. J. Am. Chem. Soc. 1984, 54, 313-319.
76. "Electronic Structure and Metalization of Silicon"
Biswas, R.; Kertesz, M. Phys. Rev. 1984, B29, 1791-1797.
77. "The Gradient of the Total Energy for Metals"
Kertesz, M. Chem. Phys. Lett. 1984, 106, 443-446.
78. "Energy Bands in Solids: Bonding, Energy Levels and Orbitals"
Kertesz, M. Int. Rev. Phys. Chem. 1985, 4, 125-164.
79. "Changes of Lattice Geometries Upon Charge Transfer"
Kertesz, M. Mol. Cryst. Liquid Cryst. 1985, 126, 103-110.
80. "Electronic Structure of Highly Doped Conducting Polymers"
Kertesz, M. Int. J. Quantum Chem. 1986, 29, 1165-1176.
81. "Ionic Charge Transfer Complexes. 2. Partially Localized Acceptors and Donors"
El-Shall, M.S.; Kafafi, S.A.; Mautner, M.; Kertesz, M. J. Am. Chem. Soc.1986, 108,
4391-4397.
82. "An Irregular Dependence of the Total Electronic Energy of Clusters on Their Size"
Cioslowski, J.; Kertesz, M. J. Chem. Phys. 1986, 85, 7193-7197.
83. "Energy Gap and Bond Length Alternation in Heterosubstituted Narrow Gap
Semiconducting Polymers"
Kertesz, M.; Lee, Y.S. J. Phys. Chem. 1987, 91, 2690-2692.
84. "Bonding and Electronic Structure of Conducting Mercury Networks"
Kertesz, M.; Guloy, A. Inorganic Chemistry 1987, 26, 2852-2857.
85. "Connected Moments Expansion Calculations of the Correlation Energy in Small
Molecules"
Cioslowski, J.; Kertesz, M.; Surjan, P.R.; Poirier, R.A. Chem. Phys. Lett.1987, 138, 516519.
86. "The Effect of Additional Fused Rings on the Stabilities and Band Gaps of Heteroconjugated Polymers"
Lee, Y.S.; Kertesz, M. Int. J. Quantum Chem. 1987, Q. Ch. Symp. 21, 163-170.
87. "Davidon-Fletcher-Powell vs. Broyden-Fletcher-Goldfarb-Shannon Optimization
Procedures in Semi-empirical Molecular and Solid State MNDO Calculations"
Cioslowski, J.; Kertesz, M. QCPE Bull. 1987, 7, 159-161.
88. "Structure-property Predictions for New Planar Forms of Carbon: Layer Phases
Containing sp2 and sp Atoms"
Baughman, R.H.; Eckhardt, H.; Kertesz, M. J. Chem. Phys. 1987, 87, 6687-6699.
89. "The Effect of Heteroatom Substitution on the Bandgap of Conjugated Polymers"
Lee, Y.S.; Kertesz, M. J. Chem. Phys. 1988, 88, 2609-2617.
90. "Electronic Structure of BC3"
Lee, Y.S.; Kertesz, M. J. Chem. Soc. Chem. Comm. 1988, p. 75.
91. "Note on the Finite Number of Interacting Neighbors and the Finite Number of kpoints Effects on the Total Electronic Energy of a Metallic Polymer"
Cioslowski, J.; Kertesz, M. J. Chem. Phys. 1988, 88, 2088-2090.
92. "Band Structure Calculation of Extended Poly(Cu-Phthalocyanine) One-Dimensional
and Two-Dimensional Polymers"
Gomez-Romero, P.; Lee, Y.-S.; Kertesz, M. Inorg. Chem. 1988, 27, 3672-3675.
93. "Inorganic Rings, Intact and Cleaved, Between Two Metal Fragments"
Tremel, W.; Hoffmann, R.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 2030-2039.
94. "Electronic Structure of Small Gap Polymers"
Kertesz, M.; Lee, Y.S. Synth. Met. 1989, 28, C545-C552.
95. "Structure and Electronic Structure of Polyacene"
Kertesz, M.; Lee, Y.S.; Stewart, J.J.P. Int. J. Quantum Chem.1989, 35, 305-313.
96. "Chemisorption on Metals: The Method of Moments Point of View"
Cioslowski, J.; Kertesz, M. J. Phys. Chem. 1989, 93, 3237-3240.
97. "Conformation Study of Helical Main Group Polymers: Organic and Inorganic, Trans
and Gauche"
Cui, C.X.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 4216-4224.
98. "Superdengeneracies in Extended Systems: A Prerequisite for Ferromagnets?"
Hughbanks, T.; Kertesz, M. in: Ferromagnetic and High Spin Molecular Based Materials
ACS Symposiums Series, 197th Meeting, Dallas, April 9-14, 1989, Eds. J.S. Miller and
D.A. Dougherty 1989; and Mol. Cryst. Liq. Cryst., 1989 176, 115-124.
99. "The Effect of Helical Conformation on the Electronic Structures of sigma- and piConjugated Polymers"
Cui, C.X.; Kertesz, M. in: "International Winterschool on Electronic Properties of
Polymers and Related Compounds, IEWEPP 1989" Kuzmany, H.; Mehring, M.; Roth, S.,
Eds., Springer Verlag, Berlin, 1989.
100. "EHMACC: Extended Hückel Molecular and Crystal Calculations", M.-H.
Whangbo, M. Evain, T. Hughbanks, M. Kertesz, S. Wijeyesekera, C. Wilker, C. Zheng,
R. Hoffmann, QCPE, 1989, 9, 61.
100. "Two Helical Conformations of Polythiophene, Polypyrrole and Their Derivatives"
Cui, C.X.; Kertesz, M. Phys. Rev. B 1989, 40, 9661-9670.
101. "Helical Conformations of Conducting Polymers"
Kertesz, M.; Cui, C.X. Mat. Res. Soc. Symp. Proc. 1990, 173, 391-396.
102. "Theoretical Evaluation of Young's Moduli of Polymers"
Hong, S.Y.; Kertesz, M. Phys. Rev. B. 1990, 41, 11368-11378.
103. "Dependence of Young's Modulus of Trans-Polyacetylene Upon Charge Transfer"
Hong, S.Y.; Kertesz, M. Phys. Rev. Lett. 1990, 64, 3031-3034.
104. "Bonding in Crystals Containing One-Dimensional Bridged and Nonbridged Group
11 and 12 Linear, Zigzag and Helical Chains"
Cui, C.X.; Kertesz, M. Inorg. Chem. 1990, 29, 2568-2575.
105. "Torsional Potentials of Simple Polysilane Derivatives"
Cui, C.X.; Karpfen, A.; Kertesz, M. Macromolecules 1990, 23, 3302-3308.
106. "Extraction of Polymer Properties from Oligomer Calculations"
Cui, C.X.; Kertesz, M.; Jiang, Y. J. Phys. Chem. 1990, 94, 5172-5179.
107. "Helical Peierls Distortion: Formation of Helices of Polyketone and Polyisocyanide"
Cui, C.X.; Kertesz, M. Chem. Phys. Lett. 1990, 169, 445-449.
108. "The Importance of Energetics in the Design of Small Band Gap Conducting
Polymers"
Lee, Y.-S.; Kertesz, M.; Elsenbaumer, R.L. Chem. Materials 1990, 2, 526-530.
109. "Quantum Mechanical Oligomer Approach for the Calculation of Vibrational
Spectra of Polymers"
Cui, C.X.; Kertesz, M. J. Chem. Phys. 1990, 93, 5257-5266.
110. "Ab Initio Oligomer Calculations of Dynamic Properties of Polyacetylene"
Cui, C.X.; Kertesz, M.; Dupuis, M. J. Chem. Phys. 1990, 93, 5890-5892.
111. "Ab Initio Study of the Dynamical Properties of Polythiophene"
Cui, C.X.; Kertesz, M.; Eckhardt, H. Synthetic Metals 1991, 43, 3491-3496.
112. "The Vibrational Properties and Defect Structures of Vinylene-Linked Low-BandGap Polymers"
Eckhardt, H.; Baughman, R.H.; Buisson, J.P.; Lefrant, S.; Cui, C.X.; Kertesz, M.
Synthetic Metals, 1991, 41-43, 3413-3418.
113. "Conformation and Electronic Structure of Poly(ketene) and Related Conjugated
Polymers: Reduction of n- * Band Gap"
Cui, C.X.; Kertesz, M. J. Am. Chem. Soc. 1991, 113, 4404-4409.
114. "Energetics and Geometry of Conducting Polymers from Oligomers"
Karpfen, A.; Kertesz, M. J. Phys. Chem. 1991, 95, 7680-7681.
115. "Electronic Structure and Optical Absorption of Poly(biisothianaphthenemethine)
and Poly(isonaphthothiophene-thiophene): a Low Band Gap Polymer"
Kürti, J.; Surjan, P.R.; Kertesz, M. J. Am. Chem. Soc., 1991, 113, 9865-9867.
116. "Structural Criteria for Conjugated Polymers Design"
Kertesz, M.; Cui, C.X. in "Electronic Properties of Polymers, IWEPP'91", S. Roth, H.
Kuzmany, Eds., Springer Verlag, 1992, 397-400.
117. "Electronic Structures of Heterocyclic Ladder Polymers; Polyphenothiazine,
Polyphenoxazine, and Polyphenoquinoxaline"
Hong, S.Y.; Kertesz, M.; Lee, Y.S.; Kim, O.-K. Chem. Materials, 1992, 4, 378-383.
118. "Assignment of the Vibrational Spectra of Polysilane and its Oligomers"
Cui, C.X.; Kertesz, M. Macromolecules, 1992, 25, 1103-1108.
119. "The Effect of Side Substituent Groups on the Energy Gaps of Phenylene and
Thienylene Oligomers and Polymers"
Zalis, S.; Kertesz, M. Synthetic Metals, 1992, 47, 179-186.
120. "Geometrical and Electronic Structures of a Benzimidazo-benzophenanthroline Type Ladder Polymer (BBL)"
Hong, S.Y.; Kertesz, M.; Lee, Y.S.; Kim, O.-K. Macromolecules1992, 25, 5424-5429.
121. "Geometrical and Electronic Structures of pi-Conjugated Si-Ring Polymers"
Frapper, G.; Kertesz, M. Organometallics 1992, 11, 3178-3184.
122. "Searching for Low-Band Gap Conjugated Polymers by LHS Calculations"
Kürti, J.; Surjan, P.R.; Kertesz, M. Synth. Metals 1992, 50, 537-542.
123. "Charge Oscillations and Structure for Alkali-Metal Doped Polyacetylene"
Baughman, R.H.; Murthy, N.S.; Eckhardt, H.; Kertesz, M. Phys. Rev. B. 1992, 46,
10515-10539.
124. "Transition Metal Oligoyne Polymers"
Frapper, G.; Kertesz, M. Inorganic Chem., 1993, 32, 732-740.
125. "Interpretation of the Raman Spectra of Polyiso-thianaphthene: Is the Structure
Aromatic or Quinonoid?"
Cuff, L.; Kertesz, M.; Geisselbrecht, J.; Kürti, J.; Kuzmany, H. Synthetic Metals, 1993,
55-57, 564-569.
126. "Comparison of Two Alternative Forms of Polysilole: Another Quasidegenerate
Polymer?"
Frapper, G., Kertesz, M. Synthetic Metals, 1993, 55-57, 4255-4259.
127. "Electronic Structure of Ladder Polymers"
Kertesz, M.; Frapper, G.; Hong, Y.S.; Lee, Y.S.; Kim, O.-K. Synthetic Metals, 1993, 5557, 4344-4349.1
128. "Design of Small Gap Polymers"
Kürti, J.; Surjan, P.R.; Kertesz, M.; Frapper, G. Synthetic Metals, 1993, 55-57, 43384343.
129. "Ab initio Oligomer Approach to Vibrational Spectra of Polymers: Comparison of
Helical and Planar Poly(p- phenylene)"
Cuff, L.; Kertesz, M. Macromolecules 1994, 27, 652-770.
130. "The Role of Charge Transfer and Quinonoid Structure in the Raman Spectrum of
Doped Poly-p-phenylene"
Cuff, L.; Cui, C.X.; Kertesz, M. J. Am. Chem. Soc, 1994, 116, 9269-9274.
131. "Theoretical Prediction of the Vibrational Spectrum of Fluorene and Planarized
Poly(p-phenylene)"
Cuff, L.; Kertesz, M. J. Phys. Chem. 1994, 98, 12223-12231.
132. "Structure and Electronic Structure of Low-Band-Gap Ladder Polymers"
Kertesz, M. Macromolecules, 1995, 28, 1475-1480.
133. "Raman Spectra of Poly (2,3-R,R-thieno[3,4-b]pyrazine. A New Low-Band-Gap
Polymer"
Kastner, J.; Kuzmany, H.; Vegh, D.; Landl, M.; Cuff, L.; Kertesz, M. Macromolecules,
1995, 28, 2922-2929.
134. "Interpretation of the Raman Spectra and Ground State of the New Low Bandgap
Polymer Poly(thienopyrazine)"
Kastner, J.; Kuzmany, H.; Vegh, D.; Landl, M.; Cuff, L.; Kertesz, M. Synthetic Metals,
1995, 69, 593-594.
135. "The Aromatic - Quinonoid Transition in Conducting Polymers"
Kertesz, M. Synthetic Metals 1995, 69, 641-644.
136. "Interpretation of the Vibrational Spectra of Planarized Poly(p-phenylene)"
Cuff, L.; Kertesz, M. Scherf, U.; Müllen, K. Synthetic Metals, 1995, 69, 683-684.
137. "Low Bandgap Ladder Polymers"
Kertesz, M.; Hughbanks, T. Synthetic Metals, 1995, 69, 699-700.
138. "Electronic Structures of Polyfluoroanthene Ladder Polymers"
Kertesz, M.; Ashertehrani, A. Macromolecules, 1996, 29, 940-945.
139. "Density functional studies of molecular properties of HCN, H2O, CH2O, CH4, and
C2H4"
Choi, C. H.; Kertesz, M. J. Phys. Chem. 1996, 100, 16530-16537.
140. "A New Partition of the Atomic Polar Tensor: the Benzene Molecule"
Choi, C.H.; Kertesz, M. Chem. Phys. Lett. 1996, 263, 697-702.
141. "Evidence of quinonoid structures in the vibrational spectra of thiophene based
conducting polymers"
Cuff, L.; Kertesz, M. J. Chem. Phys. 1997, 106, 5541-5553.
142. "Electronic Structure of-Conjugated Polymers"
Kertesz, M. in "Handbook of Organic Conductive Molecules and Polymers" Ed. by H.S.
Nalwa, John Wiley and Sons, 1997, Vol. 4. p. 147-173.
143. "Conformational Information from Vibrational Spectra of Polyaniline"
Kertesz, M.; Choi, C.H.; S.Y. Hong, S.Y. Synthetic Metals 1997,85,1073-1076.
144. "Conformational Studies of Vibrational Properties and Electronic States of
Leucoemeraldine Base and its Oligomers"
Choi, C.H.; Kertesz, M. Macromolecules 1997, 30, 620-630.
145. "Conformational Information from Vibrational Spectra of Styrene and trans- and
cis-Stilbene"
Choi, C.H.; Kertesz, M. J. Phys. Chem. A 1997, 101, 3823-31.
146. "Limitations of Current Density Functional Theories for the Description of Partial 
-Bond Breaking"
Choi, C.H.; Kertesz, M.; Karpfen, A. Chem. Phys. Lett. 1997, 276, 266-268.
147. "The Effects of Electron Correlation on the Degree of Bond Alternation and
Electronic Structure of Oligomers of Polyacetylene"
Choi, C.H.; Kertesz, M.; Karpfen, A. J.Chem. Phys. 1997, 107, 6712-6721.
148. "Do localized structures of [14] and [18]annulenes exist?"
Choi, C.H.; Kertesz, M.; Karpfen, A. J. Am. Chem. Soc. 1997, 119, 11994-95.
149. "Consistencies between experiments and quantum calculations of strained C-C
single bond lengths"
Choi, C.H.; Kertesz, M. Chem. Comm. 1997, 2199-2200.
150. "Single Bond Torsional Potentials in Conjugated Systems: A comparison of Ab
initio and Density Functional Results"
Karpfen, A.; Choi, C.H.; Kertesz, M. J. Phys. Chem. A, 1997, 101, 7426-7433.
151. "Can CO polymerize? A Theoretical Investigation of polymeric carbon monoxide"
Frapper, G.; Cui, C.-X.; Halet, J.-F.; Kertesz, M.; Saillard, J.-Y. Chem. Comm. 1997,
2011-2012.
152. "Is a 1.9 A Bond Length in Polymeric Fullerides Possible?"
Choi, C.H.; Kertesz, M. Chem. Phys. Lett. 1998, 282, 318-324.
153. "Bond Length Alternation and Aromaticity in Large Annulenes"
Choi, C.H.; Kertesz, M. J. Chem. Phys. 1998,108, 6681-6688.
154. "A New Interpretation of the Valence Tautomerism of 1,6-methano[10]annulene and
its Derivatives"
Choi, C.H.; Kertesz, M. J. Phys. Chem. A 1998, 102, 3429-37.
155. "Argon-Matrix-Isolation Raman Spectra and Density Functional Study of 1,3Butadiene Conformers"
Choi, C.H.; Kertesz, M.; Dobrin, S.; Michl, J. Theoretical Chemistry Accounts, 1999,
102, 196-206.
156. "Conformational fingerprints in the IR and Raman Spectra of Oligoanilines: A
Combined Theoretical and Experimental Study"
Choi, C.H.; Kertesz, M.; Boyer, M.I.; Cochet, M.; Quillard, S.; Louarn, G; Lefrant, S.
Chemistry of Materials, 1999, 11, 855-857.
157. "Carbon Nanotube Actuators"
Baughman, R.H; Cui, C.X.; Zakhidov, A.A.; Iqbal, Z.; Barisci, J.N.; Spinks, G.M.;
Wallace, G.G.; Mazzoldi, A.; De Rossi, D.; Rinzler,
A.G.; Jaschinski, O.; Roth, S. ; Kertesz, M. Science 1999, 284, 1340-1344.
158. " Vibrational and conformational analysis of a model compound of pernigraniline
N,N ' diphenyl-1,4-benzoquinonediimine"
Boyer, M.; Choi, C.H.; Kertesz, M., et al Synth. Met., 1999, 101(1-3), 784-784.
159. "Vibrational Assignment for all 46 Fundamentals in C60 and C606-: Scaled Quantum
Mechanical Results Performed in Redundant Internal Coordinates and Compared to
Experiments"
Choi, C.H.; Kertesz, M.; Mihaly, L. J. Phys. Chem. A, 2000,104 (1), 102-112.
159. "Theoretical C-13 NMR spectra of IPR isomers of fullerenes C60, C70, C72, C74,
C76, and C78 studied by density functional theory"
Sun, G.Y.; Kertesz, M. J. Phys. Chem. A, 2000,104 (31), 7398-7403.
160."Theoretical evidence for the major isomers of fullerene C-84 based on C-13 NMR
chemical shifts"
Sun, G.Y.; Kertesz, M. New J. Chem. 2000, 24 (10), 741-743.
161. "Dimensional changes as a function of charge injection for carbon nanotube
artificial muscles"
Sun, G.Y.; Kertesz, M.; Kurti J.; Baughman, R.H. Polymeric Materials: Science and
Engineering, 2000, 83, 519-520.
162. "Theoretical C13 NMR spectra of IPR isomers of fullerene C80: a density functional
theory study"
Sun, G.Y.; Kertesz, M. Chem. Phys. Lett. 2000, 328 (4-6), 387-395.
163." Isomer identification for fullerene C84 by C13 NMR spectrum: A densityfunctional theory study"
Sun, G.Y.; Kertesz, M. J. Phys. Chem. A, 2001, 105 (21), 5212-5220.
164. "Identification of IPR isomers of fullerene C82 by theoretical C-13 NMR spectra
calculated by density functional theory"
Sun, G.Y.; Kertesz, M. J. Phys. Chem. A, 2001, 105 (22), 5468-5472.
165. "Vibrational Raman Spectra of C70 and C706- Studied by Density Functional Theory"
Sun, G.Y.; Kertesz, M. J. Phys. Chem. A, 2002, 106, 6381-6386.
166."C-13 NMR spectra for IPR isomers of fullerene C86"
Sun, G.Y.; Kertesz, M. Chem .Phys. 2002, 276, 107-114.
167. "Dimensional changes as a function of charge injection for trans-polyacetylene: A
density functional study"
Sun, G.Y.; Kürti, J.; Kertesz, M.; R. H. Baughman, J. Chem. Phys. 2002, 117, 76917697.
168. "Dimensional Changes as a Function of Charge Injection in Single Walled Carbon
Nanotubes"
Sun, G.Y.; Kürti, J.; Kertesz, M.; R. H. Baughman, J. Am. Chem. Soc. 2002, 124, 1507615080.
169. "Performance of the Vienna ab initio Simulation Package (VASP) in Chemical
Applications"
Sun, G.Y.; Kürti, J.; Rajczy, P.; Kertesz, M.; Hafner, J.; Kresse, G. J. Mol. Structure:
THEOCHEM, 2003, 624, 37-45.
170. “Variations of the geometries and band gaps of single-walled carbon nanotubes and
the effect of charge injection”,
Sun, G.; Kürti, J.; Kertesz, M.; Baughman, R.H. J. Phys. Chem. B, 2003, 107, 6924-6931.
171. "Dimensional change as a function of charge injection in graphite intercalation
compounds: A density functional theory study" Sun, G.Y.; Kertesz, M.; Kürti, J.; R. H.
Baughman, Phys. Rev. B. 2003, 68, 125411.1-7
172. "The geometry and the radial breathing mode of carbon nanotubes: beyond the ideal
behavior"
Kürti, J.; Zólyomi, V.; Kertesz, M.; Sun, G. New Journal of Physics, Focus Issue on
"Carbon Nanotubes" 2003, 5, 125.1-25.
173. "Spin Crossover of Spiro-Biphenalenyl Neutral Radical Molecular Conductors"
Huang, J.; Kertesz, M. J. Am. Chem. Soc. 2003; 125, 13334-13335.
174. "Bandgap Calculations for Conjugated Polymers"
Yang, S.; Olishevski, P.; Kertesz, M. Synth Met. 2004, 141, 171–177.
175. "Intermolecular Transfer Integrals for Organic Molecular Materials: Can Basis Set
Convergence be Achieved?"
Huang, J.; Kertesz, M. Chem. Phys. Lett. 2004, 390, 110 –115.
176. "Individualities and average behavior in the physical properties of small diameter
single-walled carbon nanotubes"J. Kürti, V. Zólyomi, M. Kertesz, G. Sun, R. H.
Baughman, H. Kuzmany, Carbon, 2004, 42, 971-978.
177. "Single-Walled Carbon Nanotubes: Geometries, Electronic Properties, and
Actuation"Sun, G.; Nicklaus, M.; Kertesz, M. Dekker Encyclopedia of Nanoscience and
Nanotechnology, 2004, 3605 - 3615.
178. “Linear carbon chain in the interior of a single walled carbon nanotube” V. Zólyomi,
V.; Rusznyák, A.; Kürti,J.; Yang, S.; Kertesz, M. In Electronic Properties of Novel
Materials, Ed. by Kuzmany, H.; Fink, J.; Mehring, M.; Roth, S. Proceedings of the
Winterschool in Kirchberg, Austria, American Institute of Physics, 2005, p. 440-443.
179. “Validation of intermolecular transfer integral and bandwidth calculations for
organic molecular materials” Huang, J.; Kertesz, M. J. Chem. Phys. 2005, 122, Art. nu.
234707 (9 pages).
180. “Conjugated Polymers and Aromaticity” Kertesz, M.; Choi, C.H.; Yang, S.J.
Chemical Reviews, 2005, 105(10), 3448 - 3481.
181. "Electronic Structures and Charge Transport Properties of the Organic
Semiconductor Bis[1,2,5]thiadiazolo-p-quinobis(1,3-dithiole), BTQBT, and Its
Derivatives" Huang, J.; Kertesz, M. J. Phys. Chem. B. 2005, 109, 12891-12898.
182. “Bond length alternation and charge transfer in a linear carbon chain inside of a
single walled carbon nanotube” Rusznyák, Á. ; Zólyomi, V.; Kürti, J.; Yang, S.; Kertesz,
M. Phys. Rev. B. 2005, 72, Art. nu. 155420.
183. "One-dimensional metallic conducting pathway of cyclohexyl-substituted spirobiphenalenyl neutral radical molecular crystal"
Huang, J.S. ; Kertesz, M. J. Am. Chem. Soc. 2006, 128, 1418-1419
184. "Stepwise Cope Rearrangement of Cyclo-Biphenalenyl via an Unusual Multicenter
Covalent -Bonded Intermediate "Huang, J.S.; Kertesz, M. J. Am. Chem. Soc. 2006,
128, 7277-7286.
185. "Bond length alternation and energy band gap of polyyne"
Yang, S.; Kertesz, M . J. Phys. Chem. A. 2006, 110, 9771-9774.
186. “Double walled carbon nanotube with the smallest inner diameter: a
first principles study” J. Kürti, V. Zólyomi, S. Yang, M. Kertesz,
physica status solidi (b), 2006, 243, 3464-67.
187. “Application of the linear/exponential hybrid force field scaling scheme to the bond
length alternation modes of polyacetylene” Yang, S.; Kertesz, M. Chem. Phys. Lett. 2006,
432, 356-361.
188. "Intermolecular Covalent pi-pi Bonding Interaction Indicated by Bond Distances,
Energy Bands, and Magnetism in Biphenalenyl Biradicaloid Molecular Crystal" Huang,
J.; Kertesz, M. J. Am. Chem. Soc. 2007, 129, 1634-1643.
189. “Cooperative behaviors in carbene additions through local modifications of
nanotube surfaces” Takashi Yumura, Miklos Kertesz, Chem. Mater. 2007, 19, 10281034.
190. “Local Modifications of Single Wall Carbon Nanotubes Induced by Bond Formation
with Encapsulated Fullerenes” Takashi Yumura, Miklos Kertesz, Sumio Iijima, J. Phys.
Chem. B. 2007, 111, 1099-1109.
191. “Application of a novel linear/exponential hybrid force field scaling scheme to the
longitudinal Raman active mode of polyyne” S. Yang, M. Kertesz, V. Zólyomi, J. Kürti
J. Phys. Chem. A. 2007, 111, 2434-2441.
192. “Covalent Bond Formation in Defected Nanopeapods Induces Local Deformations
on Nanotube Walls” Takashi Yumura, Miklos Kertesz, In: Nanowires and Carbon
Nanotubes — Science and Applications. Ed. by P. Bandaru, M. Endo, I.A. Kinloch, A.M.
Rao (Mater. Res. Soc. Symp. Proc. 963E, Warrendale, PA, 2007), Q20-17.
193. “Simulations of Multi-atom Vacancies in Diamond” Istvan Laszlo, Miklos Kertesz,
Yury Gogotsi In Multiscale Modeling of Materials, Ed. by R. Devanathan, M. J. Caturla,
A. Kubota, A. Chartier, S. Phillpot (Mater. Res. Soc. Symp. Proc. 978E, Warrendale, PA,
2007), GG13-15.
194. “Theoretical Analysis of Intermolecular Covalent pi-pi Bonding and Magnetic
Properties of Phenalenyl and Spiro-Biphenalenyl Radical pi-Dimers” Jingsong Huang,
Miklos Kertesz, J. Phys. Chem. A, 2007, 111, 6304-6315.
195. “Confinement Effects on Site Preferences for Cycloadditions into Carbon
Nanotubes” Takashi Yumura, Miklos Kertesz, Sumio Iijima. Chem. Phys. Lett. 2007,
444, 155-160.
196. “Design of Low Band Gap Conjugated Polymers through Ladders with Acetylenic
Crosspieces”Shujiang Yang, Miklos Kertesz, Macromolecules 2007, 40, 6740-6747.
197. “Linear Cn Clusters: Are They Acetylenic or Cumulenic? “
Yang, S.; Kertesz, M. J. Phys. Chem. A. 2008; 112(1); 146-151. DOI:
10.1021/jp076805b
198. “Crystal Packing of TCNQ Anion π-radicals Governed by Intermolecular Covalent
π−π Bonding: DFT Calculations and Statistical Analysis of Crystal Structures” Jingsong
Huang, Stephanie Kingsbury, and Miklos Kertesz, Phys. Chem. Chem. Phys., 2008, 10,
2625–2635.
199. “Electronic Structure of Helicenes, C2S Helicenes, and Thiaheterohelicenes” YongHui Tian, Gyoosoon Park, Miklos Kertesz, Chem Mater. 2008, 20, 3266-3277.
Last revised: May, 2008.