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PB Karadakov's Publications


Chemistry
  1. N. Tyutyulkov, B. Galounska and P. Karadakov, Phase Transitions in p-Polyphenyls, Commun. Dep. Chem. Bulg. Acad.  Sci. 12 (1979) 534-538 (in Bulgarian).
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  2. P. Karadakov, O. Castaño, F. Fratev and V. Enchev, Some Contributions and Generalizations to the Electronic Theory of Even Polyenes and Annulenes, Chem. Phys. Lett. 78 (1981) 560-565.
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  3. O. Castaño and P. Karadakov, On the HMO Treatment of Systems, Built from Repeating Units, Math. Chem. MATCH 11 (1981) 87-95.
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  4. P. Karadakov, V. Enchev, F. Fratev and O. Castaño, Electronic Structure of Möbius Annulenes, Chem. Phys. Lett. 83 (1981) 529-532.
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  5. P. Karadakov and B. Galounska, Band Structure of Infinite Polyacenes, C. R. Bulg. Acad. Sci. 34 (1981) 1681-1683.
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  6. O. Castaño and P. Karadakov, Local States in Polyenes and Annulenes: Single Substitutions, Z. Phys. Chem. Neue Folge 126 (1981) 205-216.
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  7. P. Karadakov, O. Castaño, F. Fratev and V. Enchev, Electronic Structure and Aromaticity of (AB)N-Heteroannulenes, Z. Phys. Chem. Neue Folge 128 (1981) 169-178.
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  8. P. Karadakov and O. Castaño, A Resolvent Approach to the Electronic Structure of Systems, Constructed of Chain Fragments: Branched Polyenes, J. Chem. Soc. Faraday Trans. 2 78 (1982) 73-80.
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  9. P. Karadakov and O. Castaño, Application of the Resolvents of Some Simple Linear Operators to the Study of Local Vibrations and Local Electronic States in One-Dimensional Chains, J. Mol. Struc. THEOCHEM, 90 (1982) 115-125.
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  10. P. Karadakov and O. Castaño, Instabilities of the Symmetry-Adapted Hartree-Fock Ground State in Infinite Polyenes: I. Singlet Instabilities, Int. J. Quantum Chem. 22 (1982) 351-365.
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  11. O. Castaño and P. Karadakov, Instabilities of the Symmetry-Adapted Hartree-Fock Ground State in Infinite Polyenes: II. Nonsinglet Instabilities, Int. J. Quantum Chem. 22 (1982) 367-383.
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  12. P. Karadakov and O. Castaño, A PPP-Investigation of Structural Isomerism in Infinite Polyenes, Z. Naturforshung 37a (1982) 28-32.
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  13. P. Karadakov and O. Castaño, New Derivation of (In)Stability Conditions for Projected Hartree-Fock Solutions, Int. J. Quantum Chem. 22 (1982) 1033-1036.
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  14. O. Castaño and P. Karadakov, Local States in One-Dimensional Homonuclear Chains, Zh. Fis. Khim. 57 (1983) 1155-1157 (in Russian).
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  15. P. Karadakov and O. Castaño, Stability Properties of Closed-Shell Restricted Hartree-Fock Solutions for Electronic Systems in the Framework of the Projected Hartree-Fock Method and Their Utilization, Int. J. Quantum Chem. 24 (1983) 453-457.
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  16. P. Karadakov and O. Castaño, An Analytical Approach to Monoexcited CI for Infinite Polyenes in the Hubbard Approximation, Chem. Phys. Lett. 106 (1984) 280-285.
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  17. F. Fratev, V. Enchev, P. Karadakov and O. Castaño, A Classification of Polyenes into 4L + 2- and 4L-Classes on the Basis of Coulson's Bond-Orders and Information Theory and Its Application to the Interpretation of Electrocyclic Reactions, Int. J. Quantum Chem. 26 (1984) 993-1015.
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  18. P. Karadakov, An Extension of the Pairing Theorem, Int. J.  Quantum Chem. 27 (1985) 699-707.
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  19. P. Karadakov and O. Castaño, Inestabilidad de las soluciones de Hartree-Fock del tipo de capa cerrada dentro de la aproximacion de la teoria de geminales, Fol. Chim. Theor.  Lat. 13 (1985) 111-123 (in Spanish).
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  20. P. Karadakov, The Spin-Projected Hartree-Fock Method: Direct Optimization Schemes and Stability Conditions, Int. J.  Quantum Chem. 30 (1986) 239-264.
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  21. P. Karadakov and O. Castaño, Aromaticity of Annulenes and Annulene Ions with 4l + 2 Electrons from the Viewpoint of the Theory of Hartree-Fock Instabilities, Theor. Chim. Acta 70 (1986) 25-34.
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  22. O. Castaño and P. Karadakov, The Spin-Unrestricted and the Spin-Projected HF Methods: A Comparison Based on the Stability Properties of the Closed-Shell RHF Solutions for Large Cyclic Polyenes, Chem. Phys. Lett. 130 (1986) 123-126.
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  23. P. Karadakov and O. Castaño, Instability of the Closed-Shell Hartree-Fock Solutions in the Framework of the Geminal Approach, Teor. Eksp. Khim. 22 (1986) 394-400 (in Russian).
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  24. P. Karadakov, El metodo Hartree-Fock semi-proyectado: Esquemas de optimizacion directa y condiciones de estabilidad, Fol. Chim. Theor. Lat. 14 (1986) 11-37 (in Spanish).
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  25. P. Karadakov and O. Castaño, A Note on Time-Dependent Variational Principles, Chem. Phys. Lett. 140 (1987) 367-369.
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  26. P. Karadakov, O Castaño and J.-L. Calais, A Simplified Antisymmetrized Product of Geminals Wavefunction for Extended Systems. I. Delocalized Geminals, J. Chem. Phys. 92 (1990) 3021-3026.
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  27. P. Karadakov, O. Castaño and J.-L. Calais, A Simplified Antisymmetrized Product of Geminals Wavefunction for Extended Systems. II. Localized Geminals, J. Chem. Phys. 92 (1990) 3027-3033.
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  28. P. Karadakov, O. Castaño and J.-L. Calais, Una funcion de onda mejorada del tipo de geminales de Fock para el caso de systemas con estructra periodica. Un analisis critico, Fol. Chim. Theor. Lat. 18 (1990) 27-39 (in Spanish).
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  29. P. Karadakov and O. Castaño, Hamiltonian and Overlap Matrix Elements between Half-Projected DODS Slater Determinants, Teor. Eksp. Khim. 26 (1990) 525-536 (in Russian).
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  30. O. Castaño and P. Karadakov, Comments on the paper "On different types of states in a unidimensional system of electrons using the unrestricted Hartree-Fock method" by A. E. Belinsky, A. I. Chugreev and I. A. Misurkin, Teor. Eksp. Khim. 27 (1991) 517 (in Russian).
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  31. P. Karadakov, J.-L. Calais and J. Delhalle, A Localized-Basis Monoexcited Configuration Interaction Technique for Extended Systems, J. Chem. Phys. 94 (1991) 8520-8528.
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  32. E. C. Gravett, J. A. K. Howard, K. Mackenzie, L. Shi-Xiong, and P. B. Karadakov, The Unusual Reaction of Tetrachlorothiophene Dioxide with an Adduct of 5,6-Bismethylenenorbornene and Hexachloronorbornadiene, J. Chem. Soc. Chem. Commun. (1991) 1763-1765.
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  33. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, Core-Valence Separation in the Spin-Coupled Wavefunction: A Fully Variational Treatment Based on a Second-Order Constrained Optimization Procedure, J. Chem. Phys. 97 (1992) 7637-7655.
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  34. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, Bent versus σ-π Bonds in Ethene and Ethyne: The Spin-Coupled Point of View, J. Am. Chem. Soc. 115 (1993) 6863-6869.
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  35. P. B. Karadakov, J. Gerratt, G. Raos, D. L. Cooper and M. Raimondi, The Lowest Singlet and Triplet States of o -Benzyne: Spin-Coupled Interpretation of the Electronic Structure at CAS SCF Equilibrium Geometries, Isr. J. Chem. 33 (1993) 253-264.
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  36. E. C. Gravett, J. A. K. Howard, K. Mackenzie, L. Shi-Xiong, and P. B. Karadakov, Sequential Cycloaddition-Cycloreversion-Cycloaddition-Cope Rearrangement with an Annelated Norbornadiene and Electrophilic Dienes. Unusual [π2s + π2a + σ2a] Transformation of a Pentacyclo-[11.4.0.1 7,10.0 4,13.0 6,11] octadeca-3,8,14,17-tetraene, Tetrahedron 49 (1993) 4699-4710.
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  37. P. B. Karadakov, J. Gerratt, G. Raos, D. L. Cooper and M. Raimondi, Spin-Coupled Study of the Electronic Structure of Polyenyl Radicals: C3H5-C9H11, J. Am. Chem. Soc. 116 (1994) 2075-2084.
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  38. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, Spin-Coupled Description of Organic Reaction Pathways: The Cycloaddition Reaction of Two Ethene Molecules, J. Chem. Soc. Faraday Trans. 90 (1994) 1643-1651.
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  39. Karadakov, Dr., Tomasi, Prof., Williams, Dr., Maerker, Mr., Bertrán, Prof., Nguyen, Dr., Shaik, Prof., Karplus, Prof., Gerratt, Dr., Schleyer, Prof., Truhlar, Prof., Mitchell, Dr., Borden, Prof., Cramer, Prof., Hawkins, Mr., van Duijnen, Dr., Walsh, Dr., Clark, Dr., Bally, Prof., Michl, Prof., Saunders, Prof., Butler, Prof., Houk, Prof., Nakamura, Prof. and Mackenzie, Dr., A Symposium on Potential Energy Surfaces and Organic Reaction Paths Held at the University of Oxford on the 15th, 16th and 17th December 1993-General Discussion, J. Chem. Soc. Faraday Trans. 90 (1994) 1799-1810.
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  40. D. L. Cooper, T. P. Cunningham, J. Gerratt, P. B. Karadakov and M. Raimondi, Chemical Bonding to Hypercoordinate Second-Row Atoms: d Orbital Participation Versus Democracy, J. Am. Chem. Soc. 116 (1994) 4414-4426.
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  41. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, The Nature of the Carbon-Carbon Bonds in Cyclopropane and Cyclobutane: A Comparison Based on Spin-Coupled Theory, J. Am. Chem. Soc. 116 (1994) 7714-7721.
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  42. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, SPINS: A Program for Symbolic Generation and Transformation of Spin Eigenfunctions, Theor. Chim. Acta 90 (1995) 51-73.
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  43. P. C. H. Mitchell, G. Raos, P. B. Karadakov, J. Gerratt and D. L. Cooper, Catalytic Chemistry of Furan and Thiophene. Ab Initio Calculations using the Spin-Coupled Valence Bond Method of the Interaction between Furan and Thiophene and a Positively-Charged Centre, J. Chem. Soc. Faraday Trans. 91 (1995) 749-758.
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  44. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, Modern Valence-Bond Description of Bonding in Strained Three-Membered Rings: Cyclopropane, Aziridine, Ethylene Oxide, Phosphirane and Thiirane, J. Mol. Struc. THEOCHEM 341 (1995) 13-24.
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  45. P. B. Karadakov, J. Gerratt, D. L. Cooper and M. Raimondi, The Electronic Structure of Cyclooctatetraene and the Modern Valence-Bond Understanding of Antiaromaticity, J. Phys. Chem. 99 (1995) 10186-10195.
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  46. D. R. Alleres, D. L. Cooper, T. P. Cunningham, J. Gerratt, P. B. Karadakov and M. Raimondi, On the Bonding in YXXY Dihalides and Dihydrates of Dioxygen and Disulfur, J. Chem. Soc. Faraday Trans. 91 (1995) 3357-3362.
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  47. D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Modern Valence Bond Description of (CH3)4Li4, J. Chem. Soc. Faraday Trans. 91 (1995) 3363-3365.
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  48. B. Petch, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Modern Valence Bond Description of the Ground State of Li2−, J. Chem. Soc. Faraday Trans. 91 (1995) 3751-3754.
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  49. G. Raos, J. Gerratt, P. B. Karadakov, D. L. Cooper and M. Raimondi, Aromatic Electrophilic Substitution: A Modern Valence Bond Study, J. Chem. Soc. Faraday Trans. 91 (1995) 4011-4030.
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  50. T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Modern Valence Bond Representations of CAS SCF Wavefunctions, Theor. Chim. Acta 93 (1996) 343-366.
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  51. S. J. McNicholas, J. Gerratt, P. B. Karadakov, M. Sironi, M. Raimondi and D. L. Cooper, The Extraordinary Electronic Structure of S2N2, J. Am. Chem. Soc. 118 (1996) 6472-6476.
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  52. T. P. Cunningham, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Chemical Bonding in Oxohalides of Hypercoordinate Nitrogen and Phosphorus, Int. J. Quantum Chem. 60 (1996) 393-400.
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  53. P. B. Karadakov, J. Gerratt, D. L. Cooper, M. Raimondi and M. Sironi, Modern Valence-Bond Description of the Electronic Structure of Benzocyclobutadiene, Int. J. Quantum Chem. 60 (1996) 545-552.
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  54. J. M. Oliva, J. Gerratt, D. L. Cooper, P. B. Karadakov and M. Raimondi, Study of the Electronic States of the Allyl Radical using Spin-Coupled Valence Bond Theory, J. Chem. Phys. 106 (1997) 3663-3672.
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  55. P. B. Karadakov, M. Ellis, J. Gerratt, D. L. Cooper and M. Raimondi, The Electronic Structure of Borabenzene: Combination of an Aromatic π-Sextet and a Reactive σ-Framework, Int. J. Quantum Chem. 63 (1997) 441-449.
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  56. G. Raos, L. Astorri, M. Raimondi, D. L. Cooper, J. Gerratt and P. B. Karadakov, Spin-Coupled Valence Bond Study of the Reaction between Benzene and a Methyl Cation, J. Phys. Chem. A101 (1997) 2886-2892.
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  57. J. Gerratt, D. L. Cooper, P. B. Karadakov and M. Raimondi, Modern Valence Bond Theory, Chem. Soc. Rev. 26 (1997) 87-100.
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  58. T. P. Cunningham, D. L. Cooper, J. Gerratt, P. B. Karadakov and M. Raimondi, Chemical Bonding in Oxofluorides of Hypercoordinate Sulfur, J. Chem. Soc. Faraday Trans. 93 (1997) 2247-2254.
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  59. J. Gerratt, D. L. Cooper, P. B. Karadakov and M. Raimondi, Spin-Coupled Theory, in The Encyclopedia of Computational Chemistry, ed. P. v. R. Schleyer, Wiley, 1998, 2672-2688.
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  60. G. Raos, S J. McNicholas, J. Gerratt, D. L. Cooper and P. B. Karadakov, Antiferromagnetic Spin Couplings in Cyclobutadiene Chains, J. Phys. Chem. 101 (1997) 6688-6691.
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  61. J. M. Oliva, J. Gerratt, P. B. Karadakov and D. L. Cooper, Conrotatory and Disrotatory Pathways in the Electrocyclic Isomerization of Cyclobutene to cis-Butadiene: The Spin-Coupled Viewpoint, J. Chem. Phys. 107 (1997) 8917-8826.
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  62. P. B. Karadakov, D. L. Cooper and J. Gerratt, Modern Valence-Bond Description of Chemical Reaction Mechanisms: Diels-Alder Reaction, J. Am. Chem. Soc. 120 (1998) 3975-3981.
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  63. M. Raimondi, M. Sironi, J. Gerratt, D. L. Cooper and P. B. Karadakov, Spin-Coupled Description of Fluorocyclophosphazenes: (NPF2)3, (NPF2)4, (NPF2)5, J. Chem. Soc. Faraday Trans. 94 (1998) 1541-1546.
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  64. P. B. Karadakov, New Trends in Ab Initio Valence Bond Theory, Ann. Rep. Prog. Chem., Sect. C 94 (1998) 3-48.
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  65. P. B. Karadakov, D. L. Cooper and J. Gerratt, Modern Valence-Bond Description of Chemical Reaction Mechanisms: The 1,3-Dipolar Addition of Fulminic Acid to Ethyne, Theor. Chem. Acc. 100 (1998) 222-229.
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  66. B. Friis-Jensen, D. L. Cooper, S. Rettrup, and P. B. Karadakov, Spin-Coupled Calculations on Phenylenedimethylidene, J. Chem. Soc. Faraday Trans. 94 (1998) 3301-3306.
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  67. P. B. Karadakov, G. A. Webb and J. A. England, The Effect of Electron Correlation on the 19F Chemical Shifts in Fluorobenzenes, ACS Symp. Series 732 (1999) 115-125.
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  68. F. Ogliaro, D. L. Cooper, and P. B. Karadakov, Bent Bond vs Separated Bond Models: A Spin-Coupled Survey for a few Organic and Inorganic Systems, Int. J. Quantum Chem., 74 (1999) 223-229.
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  69. P. B. Karadakov and K. Morokuma, ONIOM as an Efficient Tool for Calculating NMR Chemical Shielding Constants in Large Molecules, Chem. Phys. Lett. 317 (2000) 589-596.
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  70. P. B. Karadakov, D. L. Cooper, T. Thorsteinsson and J. Gerratt, Modern Valence-Bond Description of the Mechanisms of Six-Electron Pericyclic Reactions, in Quantum Systems in Chemistry and Physics. Volume 1: Basic Problems and Models Systems, ed. A. Hernández-Laguna, J. Maruani, R. McWeeny and S. Wilson (Kluwer, Dordrecht, 2000) 327-344.
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  71. G. A. Webb, P. B. Karadakov and J. A. England, Electron Correlation Effects on Geometries and 19F Chemical Shifts in Fluorobenzenes, Bull. Pol. Ac. Sci. Chem. 48 (2000) 101-112.
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  72. F. Ogliaro, S. D. Loades, D. L. Cooper and P. B. Karadakov, Spin-Coupled Model of the Bonding in First-Row Transition Metal Methylene Monocations, J. Phys. Chem. A 104 (2000) 7091-7098.
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  73. J. J. Blavins, P. B. Karadakov and D. L. Cooper, Modern Valence-Bond Description of Chemical Reaction Mechanisms: The 1,3-Dipolar Addition of Diazomethane to Ethene, J. Org. Chem. 66 (2001) 4285-4292.
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  74. A. Famulari, G. Calderoni, F. Moroni, M. Raimondi and P. B. Karadakov, Application of the DIIS Technique to Improve the Convergence Properties of the SCF-MI Algorithm, J. Mol. Struc. 549 (2001) 95-99.
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  75. D. L. Cooper, N. L. Alan and P. B. Karadakov, Confronting Modern Valence Bond Theory with Momentum-Space Quantum Similarity and with Pair Density Analysis, in The Fundamentals of Molecular Similarity, ed. R. Carbó-Dorca (Kluwer, Dordrecht, 2001) 169-180.
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  76. P. B. Karadakov, Theoretical Description of Reaction Mechanisms: Reaction Pathways and Electronic Structure Rearrangements, Ann. Rep. Prog. Chem., Sect. C 97 (2001) 61-90.
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  77. P. B. Karadakov and D. L. Cooper, Reply to Comment "Electronic Reorganization in 1,3-Dipolar Cycloaddition of Fulminic Acid to Acetylene", J. Phys. Chem. A 105 (2001) 10946.
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  78. F. Ogliaro, S. D. Loades, D. L. Cooper, and P. B. Karadakov, Symmetry-separated (σ+π) vs Bent-Bond (Ω) Models of First-Row Transition Metal Methylene Cations, in New Trends in Quantum Systems in Chemistry and Physics 1 (Kluwer, Dordrecht, 2001) 281-311.
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  79. P. B. Karadakov, Electron Correlation and Basis Set Effects on the 17O and 1H Nuclear Magnetic Shieldings in Water Clusters (H2O)n (n = 2−5), J. Mol. Struc. 602-603 (2002) 293-301.
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  80. D. L. Cooper, P. B. Karadakov and T. Thorsteinsson, Modern Valence Bond Description of Gas-Phase Pericyclic Reactions, in Valence Bond Theory, ed. D. L. Cooper (Elsevier, Amsterdam, 2002) 41-53.
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  81. P. Avalle, R. K. Harris, P. B. Karadakov and P. J. Wilson, Calculations of Magnetic Shielding for the Tin Nucleus in a Series of Tetra-organotin Compounds using Density Functional Theory, Phys. Chem. Chem. Phys. 4 (2002) 5925-5932.
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  82. P. B. Karadakov, Spin Functions, in Handbook of Molecular Physics and Quantum Chemistry, ed. S. Wilson, R. McWeeny, P. Bernath and V. Ortiz (Wiley, Chichester, 2003) Volume 2, Part 1, Chapter 3, 25-32.
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  83. P. B. Karadakov, Spatial Wavefunctions, in Handbook of Molecular Physics and Quantum Chemistry, ed. S. Wilson, R. McWeeny, P. Bernath and V. Ortiz (Wiley, Chichester, 2003) Volume 2, Part 1, Chapter 4, 33-40.
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  84. J. Gerratt, D. L. Cooper, P. B. Karadakov and M. Raimondi, Spin-Coupled Theory, in Handbook of Molecular Physics and Quantum Chemistry, ed. S. Wilson, R. McWeeny, P. Bernath and V. Ortiz (Wiley, Chichester, 2003), Volume 2, Part 2, Chapter 12, 148-168.
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  85. G. A. Rickard, P. B. Karadakov, G. A. Webb and K. Morokuma, Calculation of NMR Chemical Shifts in Carbohydrates with ONIOM: A Study of the Conformers of β-D-Glucopyranose, J. Phys. Chem. A 107 (2003) 292-300.
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  86. J. J. Blavins, P. B. Karadakov and D. L. Cooper, Modern Valence-Bond Description of Chemical Reaction Mechanisms: The 1,3-Dipolar Addition of Methyl Azide to Ethene, J. Phys. Chem. A 107 (2003) 2548-2559.
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  87. J. J. Blavins, D. L. Cooper and P. B. Karadakov, Aromatic versus Diradical Character in the Transition States of the Cope Rearrangements of 1,5-Hexadiene and its Cyano Derivatives, J. Phys. Chem. A 108 (2004) 194-202.
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  88. J. J. Blavins, D. L. Cooper and P. B. Karadakov, Modern Valence Bond Description of the Electronic Mechanisms of SN2 Identity Reactions, J. Phys. Chem. A 108 (2004) 914-920.
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  89. J. J. Blavins, D. L. Cooper and P. B. Karadakov, Spin-Coupled Study of Addition Reactions of Singlet Dihalocarbenes with Ethene, Int. J. Quantum Chem. 98 (2004) 465-472.
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  90. J. J. Blavins, D. L. Cooper and P. B. Karadakov, Spin-Coupled Study of the Electronic Mechanism of the Hetero-Diels-Alder Reaction of Acrolein and Ethene, J. Phys. Chem. A 109 (2005) 231-235.
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  91. J. G. Hill, P. B. Karadakov and D. L. Cooper, A Spin-Coupled Study of the Claisen Rearrangement of Allyl Vinyl Ether, Theor. Chem. Acc. 115 (2006) 212-220.
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  92. J. G. Hill, P. B. Karadakov and D. L. Cooper, The Spin-Coupled Picture of Clamped Benzenes, Mol. Phys. 104 (2006) 677-680.
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  93. J. G. Hill, D. L. Cooper and P. B. Karadakov, Modern VB-like Representations of Selected D6h `Aromatic' Rings, J. Phys. Chem. A 110 (2006) 7913-7917.
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  94. P. B. Karadakov, Ab Initio Calculation of NMR Shielding Constants, in Modern Magnetic Resonance. Part 1: Applications in Chemistry, Biological and Marine Sciences, ed. G. Webb (Springer, Berlin, 2007), 59-66.
    95. ---
  95. P. B. Karadakov, J. G. Hill and D. L. Cooper, The Unusual Electronic Mechanism of the [1s, 5s] Hydrogen Shift in (Z)-1,3-Pentadiene Predicted by Modern Valence Bond Theory, Faraday Discuss. 135 (2007) 285-297.
    96. ---
  96. G. A. Richings and P. B. Karadakov, A Variationally Stable Compact Hartree-Fock-Style Wavefunction for a Non-Degenerate First Excited State, Mol. Phys. 105 (2007) 2363-2373.
    97. ---
  97. V. N. Kozhevnikov, S. Cowling, P. B. Karadakov and D. W. Bruce, Mesomorphic 1,2,4-triazine-4-oxides in the Synthesis of New Heterocyclic Liquid Crystals, J. Mater. Chem. 18 (2008) 1703-1710.
    98. ---
  98. P. B. Karadakov, Advances in Valence Bond Theory, in A Specialist Periodical Report: Chemical Modelling, Applications and Theory. Volume 5, ed. A. Hinchliffe (RSC, Cambridge, 2008), 312-349.
    99. ---
  99. P. B. Karadakov, Ground and Excited State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene, J. Phys. Chem. A 112 (2008) 7303-7309.
    100. ---
  100. P. B. Karadakov, Aromaticity and Antiaromaticity in the Low-Lying Electronic States of Cyclooctatetraene, J. Phys. Chem. A 112 (2008) 12707-12713.
    101. ---
  101. J. G. Hill, D. L. Cooper and P. B. Karadakov, The Spin-Coupled Description of Aromaticity in the Retro Diels-Alder Reaction of Norbornene, J. Phys. Chem. A 112 (2008) 12823-12828.
    102. ---
  102. P. B. Karadakov, D. L. Cooper and A. Uhe, Modern Valence Bond Description of the Electronic Mechanism of a [1,3] Sigmatropic Rearrangement Linking Bicyclo[3.2.0]hept-2-ene and Bicyclo[2.2.1]hept-2-ene (Norbornene), Int. J. Quantum Chem. 109 (2009) 1807-1811.
    103. ---
  103. P. B. Karadakov and D. L. Cooper, Comparison between the Performances of the Spin-Projected Hartree-Fock, Generalized Valence-Bond and Spin-Coupled Approaches, Int. J. Quantum Chem. 109 (2009) 2447-2455.
    104. ---
  104. D. L. Cooper and P. B. Karadakov, Spin-Coupled Descriptions of Organic Reactivity, Int. Rev. Phys. Chem. 28 (2009) 169-206.
    105. ---
  105. L. C. Roper, C. Präsang, V. N. Kozhevnikov, A. C. Whitwood, P. B. Karadakov and D. W. Bruce An Experimental and Theoretical Study of Halogen-bonded Complexes of DMAP with Di- and Tri-Iodofluorobenzenes. A Complex with a Very Short N…I Halogen Bond, Cryst. Growth Des. 10 (2010) 3710-3720.
    106. ---
  106. A. S. Matharu, P. B. Karadakov, S. J. Cowling, G. Hegde and L. Komitov, Exploring the Mesomorphic Potential of 2,4-Disubstituted Thiophenes: A Structure-Property Study, Liquid Cryst. 38 (2011) 207-232.
    107. ---
  107. L. J. McAllister, D. W. Bruce and P. B. Karadakov, Halogen Bonding Interaction between Fluorohalides and Isocyanides, J. Phys. Chem. A 115 (2011) 11079-11086.
    108. ---
  108. P. B. Karadakov and G. A. Webb, Shielding: Overview of Theoretical Methods, in: R. K. Harris, R. E. Wasylishen (Eds.), Encyclopedia of NuclearMagnetic Resonance, Wiley, 2012, Volume 8, 4457-4468.
    109. ---
  109. P. B. Karadakov, D. L. Cooper, B. J. Duke and J. Li, Spin-Coupled Theory for `N in M' Active Spaces, J. Phys. Chem. A 116 (2012) 7238-7244.
    110. ---
  110. L. J. McAllister, D. W. Bruce and P. B. Karadakov, Quantum Chemical Investigation of Attractive Non-Covalent Interactions between Halomethanes and Rare Gases, J. Phys. Chem. A 116 (2012) 10621-10628.
    111. ---
  111. P. B. Karadakov and K. E. Horner, Magnetic Shielding in and around Benzene and Cyclobutadiene: A Source of Information about Aromaticity, Antiaromaticity and Chemical Bonding, J. Phys. Chem. A 117 (2013) 518-523.
    112. ---
  112. L. J. McAllister, C. Präsang, J. P.-K. Wong, R. J. Thatcher, A. C. Whitwood, B. Donnio, P. O'Brien, P. B. Karadakov and D. W. Bruce, Halogen-Bonded Liquid Crystals of 4-Alkoxystilbazoles with Molecular Iodine: a Very Short Halogen Bond and Unusual Mesophase Stability, Chem. Commun. 49 (2013) 3946-3948.
    113. ---
  113. K. E. Horner and P. B. Karadakov, Chemical Bonding and Aromaticity in Furan, Pyrrole and Thiophene: A Magnetic Shielding Study, J. Org. Chem. 78 (2013) 8037-8043.
    114. ---
  114. G. A. Richings and P. B. Karadakov, Improved Convergence of Hartree-Fock Style Excited-State Wavefunctions Using Second-Order Optimisation with an Exact Hessian, Theor. Chem. Acc. 132 (2013) 1-9.
    115. ---
  115. P. B. Karadakov and D. L. Cooper, Modern Valence-Bond Description of Aromatic Annulene Ions, Theor. Chem. Acc. 133 (2014) 1421-1429.
    116. ---
  116. L. J. McAllister, D. W. Bruce and P. B. Karadakov, Electrophilic Bromination of Substituted Stilbenes and Stilbazoles: A Quantum-Chemical Investigation, Phys. Chem. Chem. Phys. 16 (2014) 2576-2587.
    117. ---
  117. A. Takemura, L. J. McAllister, S. Hart, N. E. Pridmore, P. B. Karadakov, A. C. Whitwood and D. W. Bruce, Halogen- and Hydrogen-bonded Salts and Co-crystals formed from 4-Halo-2,3,5,6-tetrafluorophenol and Cyclic Secondary and Tertiary Amines: Orthogonal and Non-orthogonal Halogen and Hydrogen Bonding, and Synthetic Analogues of Halogen-bonded Biological Systems, Chem. Eur. J. 20 (2014) 6721-6732.
    118. ---
  118. A. Takemura, L. J. McAllister, P. B. Karadakov, N. E. Pridmore, A. C. Whitwood and D. W. Bruce, Competition and Cooperation: Hydrogen and Halogen Bonding in Co-Crystals Involving 4-Iodotetrafluorobenzoic Acid, 4-Iodotetrafluorophenol and 4-Bromotetrafluorophenol, Cryst. Eng. Com. 16 (2014) 4254-4264.
    119. ---
  119. D. L. Cooper and P. B. Karadakov, Bonding in Benzodicyclobutadiene Isomers: Insights from Modern Valence Bond Theory, Mol. Phys. 112 (2014) 2840-2852.
    120. ---
  120. D. L. Cooper, P. B. Karadakov and B. J. Duke, Bonding in Singlet and Triplet Butalene: Insights from Spin-coupled Theory, J. Phys. Chem. A 119 (2015) 2169-2175.
    121. ---
  121. K. E. Horner and P. B. Karadakov, Magnetic Shielding in and Around Oxazole, Imidazole and Thiazole: How Does the Second Heteroatom Affect Aromaticity and Bonding?, J. Org. Chem. 80 (2015) 7150-7157.
    122. ---
  122. P. B. Karadakov, Do Large Polycyclic Aromatic Hydrocarbons and Graphene Bend? How Popular Theoretical Methods Complicate Finding the Answer to This Question, Chem. Phys. Lett. 646 (2016) 190-196.
    123. ---
  123. P. B. Karadakov and K. E. Horner, Exploring Chemical Bonds through Variations in Magnetic Shielding, J. Chem. Theory Comput. 12 (2016) 558-563.
    124. ---
  124. N. S. S. Kumar, M. Z. Shafikov, A. C. Whitwood, B. Donnio, P. B. Karadakov, V. N. Kozhevnikov and D. W. Bruce, Mesomorphism and Photophysics of Some Metallomesogens Based on Hexasubstituted 2,2 ′:6 ′,2 "-Terpyridines, Chem. Eur. J. 22 (2016) 8215-8233.
    125. ---
  125. P. B. Karadakov and D. L. Cooper, Modern Valence-Bond Description of Homoaromaticity, J. Phys. Chem. A. 120 (2016) 8769-8779.
    126. ---
  126. P. B. Karadakov, P. Hearnshaw and K. E. Horner, Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low-Lying Electronic States of Benzene and Cyclobutadiene, J. Org. Chem. 81 (2016) 11346-11352.
    127. ---
  127. P. B. Karadakov and D. L. Cooper, Modern Valence-Bond Descriptions of Polycyclic Fused Aromatic Compounds Involving Cyclopropenyl Rings, Comput. Theor. Chem. 1116 (2017) 32-39.
    128. ---
  128. P. B. Karadakov and J. Kirsopp, Magnetic Shielding Studies of C2 and C2H2 Support Higher than Triple Bond Multiplicity in C2, Chem. Eur. J. 23 (2017) 12949-12954.
    129. ---
  129. P. B. Karadakov, M. A. H. Al-Yassiri and D. L. Cooper, Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low-Lying Electronic States of S2N2, Chem. Eur. J. 24 (2018) 16791-16803.
    130. ---
  130. P. B. Karadakov and D. L. Cooper, Does the Electronic Structure of Möbius Annulenes Follow Heilbronner's Ideas?, ChemPhysChem 19 (2018) 3186-90.
    131. ---
  131. F. E. Penotti, D. L. Cooper and P. B. Karadakov, Is the S2N2 Ring a Singlet Diradical? Critical Analysis of Alternative Valence Bond Descriptions, Int. J. Quantum Chem. 119 (2019) e25845(1-10).
    132. ---
  132. J. Bray, M. Ford, P. B. Karadakov, A. Whitwood and I. Fairlamb, The Critical Role Played by Water in Controlling Pd Catalyst Speciation in Arylcyanation Reactions, React. Chem. Eng. 4 (2019) 122-130.
    133. ---
  133. J. E. S. J. Reid, P. H. G. Aquino, A. J. Walker, P. B. Karadakov and S. Shimizu, How Ions Affect Diels-Alder Reaction Rates in Water, ChemPhysChem 20 (2019) 1538-1544.
    134. ---
  134. B. J. Lampkin, Y. H. Nguyen, P. B. Karadakov and B. VanVeller, Demonstration of Baird's rule complementarity in the singlet state with implications for excited-state intramolecular proton transfer, Phys. Chem. Chem. Phys. 21 (2019) 11608-11614.
    135. ---
  135. F. E. Penotti, D. L. Cooper, P. B. Karadakov and R. Ponec, Nature of the Chemical Bonding in D3h [MH3M]+ Cations (M = Be, Mg), Int. J. Quantum Chem. (2020) e26183(1-7).
    136. ---
  136. P. B. Karadakov and S. Saito, Can Anti-Aufbau DFT Calculations Estimate Singlet Excited State Aromaticity?, Angew. Chem. Int. Ed. 59 (2020) 9228-9230.
    137. ---
  137. B. J. Lampkin, P. B. Karadakov and B. VanVeller, Detailed Visualization of Aromaticity Using Isotropic Magnetic Shielding, Angew. Chem. Int. Ed. 59 (2020) 19275-19281.
    138. ---
  138. R. Kotani, L. Liu, P. Kumar, H. Kuramochi, T. Tahara, P. Liu, A. Osuka, P. B. Karadakov and S. Saito, Controlling the S1 Energy Profile by Tuning Excited-State Aromaticity, J. Am. Chem. Soc. 142 (2020) 14985-14992.
    139. ---
  139. R. Ponec, D. L. Cooper and P. B. Karadakov, Are Multicentre Bond Indices and Related Quantities Reliable Predictors of Excited-state Aromaticity?, Molecules 25 (2020) 4791(1-14).
    140. ---
  140. P. B. Karadakov, Norcorrole: Aromaticity and Antiaromaticity in Contest, Org. Lett. (2020) 22 (2020) 8676-8680.
    141. ---
  141. P. B. Karadakov and D. L. Cooper, Excited-state Aromaticity Reversals in Möbius Annulenes, J. Phys. Chem. A 124 (2020) 9611-9616.
    142. ---
  142. I. H. Silalahi, A. P. Heyam, C. P. Goult, P. Aguair, P. B. Karadakov and D. W. Bruce, Nuclear Magnetic Resonance and Computational Study of trans-μ2:η2,η2-1,3-butadiene-bis(trichloroplatinate(II)), Organometallics 39 (2020) 4723-4734.
    143. ---
  143. D. L. Cooper, R. Ponec and P. B. Karadakov, Investigating István Mayer's "Improved" Definitions of Bond Orders and Free Valence for Correlated Singlet-state Wave Functions, Int. J. Quantum Chem. (2021), e26612(1-8).
    144. ---
  144. T. H. Dunning, Jr., L. T. Xu, D L Cooper and P B Karadakov, Spin-Coupled Generalized Valence Bond Theory: New Perspectives on the Electronic Structure of Molecules and Chemical Bonds, J. Phys. Chem A. 125 (2021) 2021-2050.
    145. ---
  145. F. E. Penotti, D. L. Cooper and P. B. Karadakov, Role of Dynamical Electron Correlation in the Differences in Bonding between CaAlH3 and MgAlH3, J. Phys. Chem A. 125 (2021) 3912-3919.
    146. ---
  146. J. M. Perry, Y. N. Kanasaki, P. B. Karadakov and S. Shimizu, Mechanism of Dye Solubilization and De-aggregation by Urea, Dyes Pigments (2019), in press, https://doi.org/10.1016/j.dyepig.2021.109530


Computing
  1. P. Karadakov, Hidden Lines in a Disk Directory, Komputer za Vas, 3 (1986) 33-34 (in Bulgarian).
    2. ---
  2. P. Karadakov, HGR Sector Inversion, Komputer za Vas, 4 (1987) 25-29 (in Bulgarian).
    3. ---
  3. P. Karadakov, DelDir: Fast Deletion of Directories with their Contents, Komputer za Vas, 7-8 (1989) 47-48 (in Bulgarian).
    4. ---
  4. P. Karadakov and J. Jordanov, Multi-Edit (A Multi-Function Program Editor), Komputer za Vas, 3-4 (1990) 17-18 (in Bulgarian).
    5. ---
  5. P. Karadakov and J. Jordanov, Fortran Converter (A Program Macro for Multi-Edit), Komputer za Vas, 9-10 (1989) 37-38 (in Bulgarian).
    6. ---
  6. P. B. Karadakov, Benchmarking Titan, Broadcast (Univ. of Surrey Comp. Services Newsletter) 15 (1997) 11.
Last updated June 2021
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