Publications

  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 Many-Band Case” Kertesz, M. Phys. Stat. Sol. (b) 1974, 62, K75-K77.
     
  4. “Broken-Symmetry (Spin-Restricted)Hartree-Fock Crystal Orbitals in an Infinite One-Dimensional 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 π-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 H 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. ActaPhys. 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, 53-57.
     
  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., 1977, 65, 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 Structure 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, 4707-4725.
     
  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 andPoly(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) triiodide, 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 trans-polyacetylene, (CH)x” 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.
     
  54. “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.
     
  55. “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.
     
  56. “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.
     
  57. “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.
     
  58. “Trapping of Phase Kinks in Polyacetylene” Kertesz, M.; Surjan, P.R. Solid State Comm. 1981, 39, 611-614.
     
  59. “Electronic Density of States of a Stereo-irregular Polyethylene” Kertesz, M.; Gondor, G. J. Phys. C. Solid State Phys. 1981, 14, L851-L854.
     
  60. “Exact Exchange Asymptotics in Polymer Hartree-Fock Calculations” Monkhorst, H.J.; Kertesz, M. Phys. Rev. B 1981, 24, 3015-3024.
     
  61. “Smooth Energy Band Interpolation with Gradient Utilization” Kertesz, M.; Hughbanks, T. Phys. Rev. 1981, B24, 6870-6879.
     
  62. “On Trapping of Phase Kinks in Polyacetylene” Kertesz, M.; Surjan, P.R.; Holczer, K. Mol. Cryst. Liquid Cryst. 1981,77, 341-349.
     
  63. “Electronic Structure of Polymers” Kertesz, M. Adv. Quantum Chem. 1982, 15, 161-214.
     
  64. “Interpolation of Singular Energy Bands” Kertesz, M.; Vonderviszt, F. Phys. Rev. 1982, B25, 7834-7835.
     
  65. Electronic Structure of Long Polyiodide Chains” Kertesz, M.; Vonderviszt, F. J. Am. Chem. Soc. 1982, 104, 5889-5892.
     
  66. “Application of the Intermediate Exciton Formalism to H2 Molecular Chains” Kertesz, M.; Koller, J.; Azman, A. CroaticaChem.Acta 1982, 55, 85-89.
     
  67. “Change of Geometry of Polyacetylene Upon Charge Transfer” Kertesz, M.; Vonderviszt, F.; Pekker, S. Chem. Phys. Lett. 1981, 90, 630-633.
     
  68. “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.
     
  69. “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.
     
  70. “Ab Initio Numerical Studies on Density-Matrix Asymptotics in Extended Systems” Surjan, P.R.; Kertesz, M.; Karpfen, A.; Koller, J. Phys. Rev.1983, B27, 7583-7588.
     
  71. “Higher Order Peierls Distortion of One-Dimensional Carbon Skeletons” Kertesz, M.; Hoffmann, R. Solid State Comm. 1983, 47, 97-102.
     
  72. “A Hypothetical Metallic Allotrope of Carbon” Hoffmann, R.; Hughbanks, T.; Kertesz, M.; Bird, P.H. J. Am. Chem. Soc. 1983. 105, 4831-4832.
     
  73. “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.
     
  74. “Electronic Transition Moments and Optical Absorption for trans-Polyacetylene” Kuzmany, H.; Surjan, P.R.; Kertesz, M. Solid State Commun. 1983, 48, 243-247.
     
  75. “The Graphite-to-Diamond Transformation” Kertesz, M.; Hoffmann, R. J. Solid State Chem. 1984, 54, 313-319.
     
  76. “Octahedral vs. Trigonal-prismatic Coordination and Clustering in Transition Metal Dichalcogenides” Kertesz, M.; Hoffmann, R. J. Am. Chem. Soc. 1984, 54, 313-319.
     
  77. “Electronic Structure and Metallization of Silicon” Biswas, R.; Kertesz, M. Phys. Rev. 1984, B29, 1791-1797.
     
  78. “The Gradient of the Total Energy for Metals” Kertesz, M. Chem. Phys. Lett. 1984, 106, 443-446.
     
  79. “Energy Bands in Solids: Bonding, Energy Levels and Orbitals” Kertesz, M. Int. Rev. Phys. Chem. 1985, 4, 125-164.
     
  80. “Changes of Lattice Geometries Upon Charge Transfer” Kertesz, M. Mol. Cryst. Liquid Cryst. 1985, 126, 103-110.
     
  81. “Electronic Structure of Highly Doped Conducting Polymers” Kertesz, M. Int. J. Quantum Chem. 1986, 29, 1165-1176.
     
  82. “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.
     
  83. “An Irregular Dependence of the Total Electronic Energy of Clusters on Their Size” Cioslowski, J.; Kertesz, M. J. Chem. Phys. 1986, 85, 7193-7197.
     
  84. “Energy Gap and Bond Length Alternation in Heterosubstituted Narrow Gap Semiconducting Polymers” Kertesz, M.; Lee, Y.S. J. Phys. Chem. 1987, 91, 2690-2692.
     
  85. “Bonding and Electronic Structure of Conducting Mercury Networks” Kertesz, M.; Guloy, A. Inorganic Chemistry 1987, 26, 2852-2857.
     
  86. “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, 516-519.
     
  87. “The Effect of Additional Fused Rings on the Stabilities and the Band Gaps of Hetero-conjugated Polymers” Lee, Y.S.; Kertesz, M. Int. J. Quantum Chem. 1987, Q. Ch. Symp. 21, 163-170.
     
  88. “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.
     
  89. “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.
     
  90. “The Effect of Heteroatom Substitution on the Bandgap of Conjugated Polymers” Lee, Y.S.; Kertesz, M. J. Chem. Phys. 1988, 88, 2609-2617.
     
  91. “Electronic Structure of BC3” Lee, Y.S.; Kertesz, M. J. Chem. Soc. Chem. Comm. 1988, p. 75
     
  92. “Note on the Finite Number of Interacting Neighbors and the Finite Number of k-points Effects on the Total Electronic Energy of a Metallic Polymer” Cioslowski, J.; Kertesz, M. J. Chem. Phys. 1988, 88, 2088-2090.
     
  93. “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.
     
  94. “Inorganic Rings, Intact and Cleaved, Between Two Metal Fragments” Tremel, W.; Hoffmann, R.; Kertesz, M. J. Am. Chem. Soc. 1989, 111, 2030-2039.
     
  95. “Electronic Structure of Small Gap Polymers” Kertesz, M.; Lee, Y.S. Synth. Met. 1989, 28, C545-C552.
     
  96. “Structure and Electronic Structure of Polyacene” Kertesz, M.; Lee, Y.S.; Stewart, J.J.P. Int. J. Quantum Chem.1989, 35, 305-313.
     
  97. “Chemisorption on Metals: The Method of Moments Point of View” Cioslowski, J.; Kertesz, M. J. Phys. Chem. 1989, 93, 3237-3240.
     
  98. “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.
     
  99. “Superdegeneracies 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.
     
  100. “The Effect of Helical Conformation on the Electronic Structures of sigma- and π-Conjugated 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.
     
  101. “Two Helical Conformations of Polythiophene, Polypyrrole and Their Derivatives” Cui, C.X.; Kertesz, M. Phys. Rev. B 1989, 40, 9661-9670.
     
  102. “Helical Conformations of Conducting Polymers” Kertesz, M.; Cui, C.X. Mat. Res. Soc. Symp. Proc. 1990, 173, 391-396.
     
  103. “Theoretical Evaluation of Young’s Moduli of Polymers” Hong, S.Y.; Kertesz, M. Phys. Rev. B. 1990, 41, 11368-11378.
     
  104. “Dependence of Young’s Modulus of Trans-Polyacetylene Upon Charge Transfer” Hong, S.Y.; Kertesz, M. Phys. Rev. Lett. 1990, 64, 3031-3034.
     
  105. “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.
     
  106. “Torsional Potentials of Simple Polysilane Derivatives” Cui, C.X.; Karpfen, A.; Kertesz, M. Macromolecules 1990, 23, 3302-3308.
     
  107. “Extraction of Polymer Properties from Oligomer Calculations” Cui, C.X.; Kertesz, M.; Jiang, Y. J. Phys. Chem. 1990, 94, 5172-5179.
     
  108. “Helical Peierls Distortion: Formation of Helices of Polyketone and Polyisocyanide” Cui, C.X.; Kertesz, M. Chem. Phys. Lett. 1990, 169, 445-449.
     
  109. “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.
     
  110. “Quantum Mechanical Oligomer Approach for the Calculation of Vibrational Spectra of Polymers” Cui, C.X.; Kertesz, M. J. Chem. Phys. 1990, 93, 5257-5266.
     
  111. “Ab Initio Oligomer Calculations of Dynamic Properties of Polyacetylene” Cui, C.X.; Kertesz, M.; Dupuis, M. J. Chem. Phys. 1990, 93, 5890-5892 .
     
  112. “Ab Initio Study of the Dynamical Properties of Polythiophene” Cui, C.X.; Kertesz, M.; Eckhardt, H. Synthetic Metals 1991, 43, 3491-3496.
     
  113. “The Vibrational Properties and Defect Structures of Vinylene-Linked Low-Band-Gap Polymers” Eckhardt, H.; Baughman, R.H.; Buisson, J.P.; Lefrant, S.; Cui, C.X.; Kertesz, M. Synthetic Metals, 1991, 43, 3413-3418.
     
  114. “Conformation and Electronic Structures of Poly(ketene) and Related Conjugated Polymers: Reduction of n-π* Band Gap” Cui, C.X.; Kertesz, M. J. Am. Chem. Soc. 1991, 113, 4404-4409.
     
  115. “Energetics and Geometry of Conducting Polymers from Oligomers” Karpfen, A.; Kertesz, M. J. Phys. Chem. 1991, 95, 7680-7681.
     
  116. “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.
     
  117. “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.
     
  118. “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.
     
  119. “Assignment of the Vibrational Spectra of Polysilane and its Oligomers” Cui, C.X.; Kertesz, M. Macromolecules, 1992, 25, 1103-1108.
     
  120. “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.
     
  121. “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.
     
  122. “Geometrical and Electronic Structures of π-Conjugated Silicon Ring Polymers” Frapper, G.; Kertesz, M. Organometallics 1992, 11, 3178-3184.
     
  123. “Searching for Low-Band Gap Conjugated Polymers by LHS Calculations” Kürti, J.; Surjan, P.R.; Kertesz, M. Synth. Metals 1992, 50, 537-542.
     
  124. “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.
     
  125. “Transition Metal Oligoyne Polymers” Frapper, G.; Kertesz, M. Inorganic Chem., 1993, 32, 732-740.
     
  126. “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.
     
  127. “Comparison of Two Alternative Forms of Polysilole: Another Quasidegenerate Polymer?” Frapper, G., Kertesz, M. Synthetic Metals, 1993, 55-57, 4255-4259.
     
  128. “Electronic Structure of Ladder Polymers” Kertesz, M.; Frapper, G.; Hong, Y.S.; Lee, Y.S.; Kim, O.-K. Synthetic Metals, 1993, 55-57, 4344-4349.
     
  129. “Design of Small Gap Conjugated Polymers” Kürti, J.; Surjan, P.R.; Kertesz, M.; Frapper, G. Synthetic Metals, 1993, 55-57, 4338-4343.
     
  130. “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.
     
  131. “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.
     
  132. “Theoretical Prediction of the Vibrational Spectrum of Fluorene and Planarized Poly(p-phenylene)” Cuff, L.; Kertesz, M. J. Phys. Chem. 1994, 98, 12223-12231.
     
  133. “Structure and Electronic Structure of Low-Band-Gap Ladder Polymers” Kertesz, M. Macromolecules, 1995, 28, 1475-1480.
     
  134. “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.
     
  135. “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.
     
  136. “The Aromatic - Quinonoid Transition in Conducting Polymers” Kertesz, M. Synthetic Metals 1995, 69, 641-644.
     
  137. “Interpretation of the Vibrational Spectra of Planarized Poly(p-phenylene)” Cuff, L.; Kertesz, M. Scherf, U.; Müllen, K. Synthetic Metals, 1995, 69, 683-684.
     
  138. “Low Bandgap Ladder Polymers” Kertesz, M.; Hughbanks, T. Synthetic Metals, 1995, 69, 699-700.
     
  139. “Electronic Structures of Polyfluoroanthene Ladder Polymers” Kertesz, M.; Ashertehrani, A. Macromolecules, 1996, 29, 940-945.
     
  140. “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.
     
  141. “A New Partition of the Atomic Polar Tensor: the Benzene Molecule” Choi, C.H.; Kertesz, M. Chem. Phys. Lett. 1996, 263, 697-702.
     
  142. “Evidence of quinonoid structures in the vibrational spectra of thiophene based conducting polymers” Cuff, L.; Kertesz, M. J. Chem. Phys. 1997, 106, 5541-5553.
     
  143. “Electronic Structure of π-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.
     
  144. “Conformational Information from Vibrational Spectra of Polyaniline” Kertesz, M.; Choi, C.H.; S.Y. Hong, S.Y. Synthetic Metals 1997,85,1073-1076.
     
  145. “Conformational Studies of Vibrational Properties and Electronic States of Leucoemeraldine Base and its Oligomers” Choi, C.H.; Kertesz, M. Macromolecules 1997, 30, 620-630.
     
  146. “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.
     
  147. “Limitations of Current Density Functional Theories for the Description of Partial p -Bond Breaking” Choi, C.H.; Kertesz, M.; Karpfen, A. Chem. Phys. Lett. 1997, 276, 266-268.
     
  148. “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.
     
  149. “Do localized structures of [14] and [18]annulenes exist?” Choi, C.H.; Kertesz, M.; Karpfen, A. J. Am. Chem. Soc. 1997, 119, 11994-95.
     
  150. “Consistencies between experiments and quantum calculations of strained C-C single bond lengths” Choi, C.H.; Kertesz, M. Chem. Comm. 1997, 2199-2200.
     
  151. “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.
     
  152. “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.
     
  153. “Is a 1.9 A Bond Length in Polymeric Fullerides Possible?” Choi, C.H.; Kertesz, M. Chem. Phys. Lett. 1998, 282, 318-324.
     
  154. “Bond Length Alternation and Aromaticity in Large Annulenes” Choi, C.H.; Kertesz, M. J. Chem. Phys. 1998,108, 6681-6688 .
     
  155. “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.
     
  156. “Argon-Matrix-Isolation Raman Spectra and Density Functional Study of 1,3-Butadiene Conformers” Choi, C.H.; Kertesz, M.; Dobrin, S.; Michl, J. Theoretical Chemistry Accounts, 1999, 102, 196-206.
     
  157. “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.
     
  158. “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.
     
  159. “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.
     
  160. “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.
     
  161. “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.
     
  162. “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.
     
  163. “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.
     
  164. “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.
     
  165. “Isomer identification for fullerene C84 by C13 NMR spectrum: a density-functional theory study” Sun, G.Y.; Kertesz, M. J. Phys. Chem. A, 2001, 105 (21), 5212-5220. 
     
  166. “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.
     
  167. “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.
     
  168. “C-13 NMR spectra for IPR isomers of fullerene C86” Sun, G.Y.; Kertesz, M. Chem .Phys. 2002, 276, 107-114.
     
  169. “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, 7691-7697.
     
  170. “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, 15076-15080.
     
  171. “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.
     
  172. “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.
     
  173. “Dimensional Change as a Function of Charge Injection in Graphite Intercalation Compounds: a density functional theory study”,
    Sun, G.; Kürti, J.; Kertesz, M.; Baughman, R.H. J. Phys. Chem. B, 2003, 107, 6924-6931.
     
  174. “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.
     
  175. “Spin Crossover of Spiro-Biphenalenyl Neutral Radical Molecular Conductors”
    Huang, J.; Kertesz, M. J. Am. Chem. Soc. 2003; 125, 13334-13335.
     
  176. “Bandgap Calculations for Conjugated Polymers”
    Yang, S.; Olishevski, P.; Kertesz, M. Synth Met. 2004, 141, 171–177.
     
  177. “Intermolecular Transfer Integrals for Organic Molecular Materials: Can Basis Set Convergence be Achieved?”
    Huang, J.; Kertesz, M. Chem. Phys. Lett.  2004, 390, 110 –115.
     
  178. “Individualities and Average Behavior in the Physical Properties of Small Diameter, Single-Walled Carbon Nanotubes” Kürti, J.; Zólyomi, V.; Kertesz, M.; Sun, G.; Baughman, R.H.; Kuzmany, H. Carbon. 2004; 42, 971-978
     
  179. “Single-Walled Carbon Nanotubes: Geometries, Electronic Properties, and Actuation” Sun, G.; Nicklaus, M.; Kertesz, M.; Dekker Encyclopedia of Nanoscience and Nanotechnology,2004; 3605-3615
     
  180. “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
     
  181. “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)
     
  182. “Conjugated Polymers and Aromaticity” Kertesz, M.; Choi, C.H.; Yang, S.J. Chemical Reviews, 2005, 105(10),  3448 - 3481
     
  183. “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
     
  184. “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.
     
  185. “One-Dimensional Metallic Conducting Pathway of Cyclohexyl-Substituted Spiro-Biphenalenyl Neutral Radical Molecular Crystal” Huang, J.S.; Kertesz, M. J. Am. Chem. Soc. 2006, 128, 1418-1419.
     
  186. “Stepwise Cope Rearrangement of Cyclo-Biphenalenyl via an Unusual Multicenter Covalent π-Bonded Intermediate” Huang, J.S.; Kertesz, M. J. Am. Chem. Soc. 2006, 128, 7277-7286.
     
  187. “Bond Length Alternation and Energy Band Gap of Polyyne” Yang, S.; Kertesz, M . J. Phys. Chem. A.  2006, 110, 9771-9774.
     
  188. “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.
     
  189. “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.
     
  190. “Intermolecular Covalent π-π 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.
     
  191. “Cooperative behaviors in carbene additions through local modifications of nanotube surfaces” Takashi Yumura, Miklos Kertesz, Chem. Mater. 2007, 19, 1028-1034.
     
  192. “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.
     
  193. “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.
     
  194. “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.
     
  195. “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.
     
  196. “Theoretical Analysis of Intermolecular Covalent π-π Bonding and Magnetic Properties of Phenalenyl and Spiro-Biphenalenyl Radical π-Dimers” Jingsong Huang, Miklos Kertesz, J. Phys. Chem. A, 2007, 111, 6304-6315.
     
  197. “Confinement Effects on Site Preferences for Cycloadditions into Carbon Nanotubes”
    Takashi Yumura, Miklos Kertesz, Sumio Iijima. Chem. Phys. Lett. 2007, 444, 155-160.
     
  198. “Theoretical Design of Low Band Gap Conjugated Polymers through Ladders with Acetylenic Crosspieces”
    Shujiang Yang, Miklos Kertesz, Macromolecules 2007, 40, 6740-6747.
     
  199. “Linear Cn Clusters: Are They Acetylenic or Cumulenic?“
    Yang, S.; Kertesz, M. J. Phys. Chem. A. 2008; 112(1); 146-151.
     
  200. “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.
     
  201. “Electronic Structure of Helicenes, C2S Helicenes, and Thiaheterohelicenes”
    Yong-Hui Tian, Gyoosoon Park, Miklos Kertesz, Chem Mater. 2008, 20, 3266-3277.
     
  202. “Energy gaps and their control in thiophene based polymers and oligomers”, (invited review) Miklos Kertesz, Shujiang Yang, and Yonghui Tian, in “Thiophene-Based Materials for Electronics and Photonics”, Edited by I. Perepichka and D. Perepichka, Wiley, 2009. (pp. 341-365.) 
     
  203. “Ladder-Type Polyenazine Based on Intramolecular S … N Interactions: A Theoretical Study of a Small-Bandgap Polymer” Tian, Y.-H.; Kertesz, M. Macromol. 2009, 42, 6123-6127.
     
  204. “Roles of Conformational Restrictions of a Bismalonate in the Interactions with a Carbon Nanotube” Yumura, T.; Kertesz, M. J. Phys. Chem. C. 2009, 113, 14184-14194.
     
  205. “Molecular Actuators Designed with S…N(sp(2)) Hemibonds Attached to a Conformationally Flexible Pivot“ Tian, Y.-H.; Kertesz, M. Chem. Mater. 2009, 21, 2149-2157.
     
  206. “Low-Bandgap Pyrazine Polymers: Ladder-Type Connectivity by Intramolecular S…N(sp(2)) Interactions and Hydrogen Bonds” Tian, Y.-H.; Kertesz, M. Macromol. 2009, 42, 2309-2312.
     
  207. “Energetics of linear carbon chains in one-dimensional restricted environment”, Kertesz, M.; Yang, S.J. Phys. Chem. Chem. Phys. 2009, 11, 425-430.
     
  208. “Fluxional σ-Bonds of 2,5,8-Tri-tert-butyl-1,3-diazaphenalenyl Dimers: Stepwise [3,3], [5,5] and [7,7] Sigmatropic Rearrangements via p-Dimer Intermediates”, Tian, Y.-H.; Huang, J.S.; Kertesz, M., Phys. Chem. Chem. Phys. 2010, 12, 5084-5093.
     
  209. “The [V-C=C-V] Divacancy and the Interstitial Defect in Diamond: Vibrational Properties” Hyde-Volpe, D.; Slepetz, B.; Kertesz M. J. Phys. Chem. C, 2010, 114, 9563-9567.
     
  210. “Bimolecular Hydrogen Transfer in Phenalene by a Stepwise Ene-like Reaction Mechanism” Tian, Y.-H.; Kertesz, M. Chem. Comm. 2010, 46, 4282-4284 .
     
  211. “Conformational Preferences of β–Carotene in the Confined Spaces Inside Carbon Nanotubes” Horn, P.; Kertesz, M. J. Phys. Chem. C, 2010 114, 12139–12144 .
     
  212. “Simulations of Large Multi-atom Vacancies in Diamond“, Istvan Laszlo, Miklos Kertesz, Brad Slepetz, and Yury Gogotsi
    Diamond Relat. Mater. 2010, 19, 1153-1162.
     
  213. “Is There a Lower Limit to the CC Bonding Distances in Neutral Radical π-Dimers? The Case of Phenalenyl Derivatives”, Tian, Y.-H.; Kertesz, M. J. Am. Chem. Soc., 2010. 132, 10648-10649 .
     
  214. “Why is there no in-plane H-atom transfer from aryloxy radicals? A theoretical and experimental investigation”, Chen, Y.-Z.; Tian, Y.-H.; Kertesz, M.; Weiss, R.G. Photochem. Photobiol. Sci., 2010, 9, 1203-1211.
     
  215. “Characterization of large vacancy clusters in diamond from a generational algorithm using tight binding density functional theory”, Slepetz, B.; Laszlo, I.; Gogotsi, Y.; Hyde-Volpe, D.; Kertesz, M. Phys. Chem. Chem. Phys. 2010, 12, 14017-14022.
     
  216. “Cyclo-biphenalenyl Biradicaloid Molecular Materials: Conformation, Tautomerization, Magnetism, and Thermochromism” Huang, J.S.; Sumpter, B.G.; Meunier, V.; Tian, Y.-H.; Kertesz, M. Chem. Mater. 2011, 23, 874-885.
     
  217. “Conformations of Antipyrines“, Roumanos, M.; Kertesz, M. J. Phys. Chem. A, 2011, 115, 4832-4839.
     
  218. “Charge Shift Bonding Concept in Radical pi-Dimers”, Tian, Y.-H.; Kertesz, M. J. Phys. Chem A, 2011, 115, 13942-13949. (Erratum: 2012, 116, 7773.)
  219. “Bonds or not bonds? Pancake bonding in 1,2,3,5-dithiadiazolyl and 1,2,3,5-diselenadiazolyl radical dimers and their derivatives”, Beneberu, H. Z.; Tian, Y.-H.; Kertesz, M. Phys. Chem. Chem. Phys. 2012, 14, 10713-10725 .
  220. “Binding Interactions in Dimers of Phenalenyl and Closed-Shell Analogues”, Kolb, B.; Kertesz, M.; Thonhauser, T. J. Phys. Chem A,2013, 117, 3642-3649.
     
  221. “Volume Change during Thermal [4 + 4] Cycloaddition of [2.2](9,10)Anthracenophane”, Slepetz, B.; Kertesz, M. J. Am. Chem. Soc., 2013, 135, 13720–13727.
  222. “On the Anisotropy of van der Waals Atomic Radii of O, S, Se, F, Cl, Br, and I” Eramian; H.; Tian, Y.-H.; Fox, Z.; Beneberu, H.Z.; Kertesz, M. J. Phys. Chem. A. 2013, 117, 14184-14190.
  223. “Study of the Diradicaloid Character in a Prototypical Pancake Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex”, Cui, Z.-h.; Lischka, H.; Mueller, T.; Plasser, F.; Kertesz, M. ChemPhysChem. 2013, 15, 165-176. VIP paper.
  224. “Divacancies in diamond: a stepwise formation mechanism” Slepetz, B.; Kertesz, M. Phys. Chem. Chem. Phys. 2014, 16, 1515-1521.
  225. “Rotational Barrier in Phenalenyl Neutral Radical Dimer: Separating Pancake and van der Waals Interactions”, Zhong-hua Cui, Z.-h.; Lischka, H.; Beneberu, H.Z.; Kertesz, M. J. Am. Chem. Soc., 2014, Article ASAP, DOI: 10.1021/ja412862n