List of Publications for Richard FW Bader - ACS Publications

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List of Publications for Richard F. W. Bader ’ BOOKS 1. R. F. W. Bader, An Introduction to the Electronic Structure of Atoms and Molecules, Clarke, Irwin & Co. Ltd., Toronto, 1970. 2. R. F. W. Bader, Atoms in Molecules - A Quantum Theory, Oxford University Press, Oxford, U.K., 1990. ’ PATENTS R. J. Evans and R. F. W. Bader, “Desheathing of (Zircaloy Clad) Uranium Fuel Rods”, 1959; CPC 149/12. ’ JOURNAL ARTICLES AND BOOK CONTRIBUTIONS 1. W. A. Sheppard, R. F. W. Bader and A. N. Bourns, “Sulphur Isotope Effects in the Bisulphite Addition Reactions of Aldehydes and Ketones”, Can. J. Chem., 32, (1954), 345 350. 2. G. Swain, A. D. Ketley and R. F. W. Bader, “The Mechanism of Ethylene Oxide Formation from 2-chloroethanol”, J. Am. Chem. Soc. 81, (1959), 2353 2359. 3. G. Swain and R. F. W. Bader, “The Nature of the Structure Difference Between Light and Heavy Water and the Origin of the Solvent Isotope Effect. I”, Tetrahedron, 10, (1960), 182 199. 4. G. Swain, R. F. W. Bader and E. R. Thornton, “A Theoretical Interpretation of Isotope Effects in Mixtures of Light and Heavy Water. II”, Tetrahedron, 10, (1960), 200 211. 5. A. L. Anet, R. F. W. Bader and Anne-Marie Van der Auwera, “Chemical Evidence for a Triplet Ground State for Methylene”, J. Am. Chem. Soc., 82, (1960), 3217 3218. 6. R. F. W. Bader, “The Use of the Hellmann-Feynman Theorem to Calculate Molecular Energies”, Can. J. Chem., 38, (1960), 2117 2127. 7. R. F. W. Bader, “An Interpretation of Potential Interaction Constants in Terms of Low-Lying Excited States”, Mol. Phys., 3, (1960), 137 151. 8. C. G. Swain, R. A. Wiles and R. F. W. Bader, “Use of Substituent Effects on Isotope Effects to Distinguish Between Proton and Hydride Transfers, Part I, Mechanism of Oxidation of Alcohols by Bromine in Water”, J. Am. Chem. Soc., 83, (1961), 1945 1950. 9. C. G. Swain, R. F. W. Bader, R. M. Esteve, Jr., and R. N. Griffin, “Use of Substituent Effects on Isotope Effects to Distinguish Between Proton and Hydride Transfers, Part II, Mechanism of Decarboxylation of beta-Keto Acids in Benzene”, J. Am. Chem. Soc., 83, (1961), 1951 1955. 10. R. F. W. Bader and A. N. Bourns, “A Kinetic Isotope Effect Study of the Tschugaeff Reaction”, Can. J. Chem., 39, (1961), 348 358. 11. R. F. W. Bader and G. A. Jones, “The Hellmann-Feynman Theorem and Chemical Binding”, Can. J. Chem., 39, (1961), 1253 1265. r 2011 Richard F. W. Bader

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12. R. F. W. Bader and A. D. Westland, “The Electronic Spectra of MoCl5 and NbCl5”, Can. J. Chem., 39, (1961), 2306 2315. 13. R. F. W. Bader, “Vibrationally Induced Perturbations in Molecular Electron Distributions”, Can. J. Chem., 40, (1962), 1164 1175. 14. R. F. W. Bader, “On the Evaluation of Certain Two- and Three-Centre Integrals Occurring in Electrostatic Calculations”, Can. J. Chem., 40, (1962), 2140 2145. 15. R. F. W. Bader and G. A. Jones, “The Electron Density Distributions in Hydride Molecules, I, The Water Molecule”, Can. J. Chem., 41, (1963), 586 606. 16. R. F. W. Bader and G. A. Jones, “The Electron Density Distribution in Hydride Molecules, II, The Ammonia Molecule”, J. Chem. Phys., 38, (1963), 2791 2802. 17. R. F. W. Bader and G. A. Jones, “The Electron Density Distributions in Hydride Molecules, III, The Hydrogen Fluoride Molecule”, Can. J. Chem., 41, (1963), 2251 2264. 18. R. F. W. Bader, “The Forces Operative in Homonuclear Diatomic Molecules”, Can. J. Chem., 41, (1963), 2303 2308. 19. R. F. W. Bader, “A Model for the Hydrogen Bond and Proton Transfer Reactions”, Can. J. Chem., 42, (1964), 1822 1834. 20. R. F. W. Bader, “Binding Regions in Polyatomic Molecules and Electron Density Distributions”, J. Am. Chem. Soc., 86, (1964), 5070 5075. 21. R. F. W. Bader and J. I. Generosa, “The Chemistry of Singlet and Triplet Methylene”, Can. J. Chem., 43, (1965), 1631 1644. 22. R. F. W. Bader and W. Henneker, “The Ionic Bond”, J. Am. Chem. Soc., 87, (1965), 3063 3068. 23. R. F. W. Bader and K. P. Huang, “Jahn-Teller Effect in the Vibrational Spectra of Pentachlorides”, J. Chem. Phys., 43, (1965), 3760 3761. 24. R. F. W. Bader and W. H. Henneker, “The Nature of the Chemical Bond in LiH and HF”, J. Am. Chem. Soc., 88, (1966), 280 285. 25. R. F. W. Bader and H. J. T. Preston, “A Critique of Pauli Repulsive Forces and Molecular Geometry”, Can. J. Chem., 44, (1966), 1131 1145. 26. R. F. W. Bader, W. H. Henneker and P. E. Cade, “Molecular Charge Distributions and Chemical Binding”, J. Chem. Phys., 46, (1967), 3341 3363. 27. R. F. W. Bader, I. Keaveny and P. E. Cade, “Molecular Charge Distributions and Chemical Binding II. First-Row Diatomic Hydrides”, J. Chem. Phys., 47, (1967), 3381 3402. Special Issue: Richard F. W. Bader Festschrift Published: November 10, 2011 dx.doi.org/10.1021/jp208984n | J. Phys. Chem. A 2011, 115, 12438–12444

The Journal of Physical Chemistry A

SPECIAL ISSUE PREFACE

28. R. F. W. Bader and A. K. Chandra, “A View of Bond Formation in Terms of Molecular Charge Distributions”, Can. J. Chem., 46, (1968), 953 966. 29. R. F. W. Bader and A. D. Bandrauk, “Molecular Charge Distributions and Chemical Binding III. The Isoelectronic Series N2, CO, BF and C2, BeO, LiF”, J. Chem. Phys., 49, (1968), 1653 1665. 30. R. F. W. Bader and A. D. Bandrauk, “Relaxation of the Molecular Charge Distribution and the Vibrational Force Constant”, J. Chem. Phys., 49, (1968), 1666 1675. 31. R. F. W. Bader and H. J. T. Preston, “The Kinetic Energy of Molecular Charge Distributions and Molecular Stability”, Int. J. Quantum Chem., 3, (1969), 327 347. 32. R. F. W. Bader, I. Keaveny and G. Runtz, “Polarizations of Atomic and Molecular Charge Distributions”, Can. J. Chem., 47, (1969), 2308 2311. 33. R. F. W. Bader, P. E. Cade, W. H. Henneker and I. Keaveny, “Molecular Charge Distributions and Chemical Binding IV. The Second-Row Diatomic Hydrides, AH”, J. Chem. Phys., 50, (1969), 5313 5333. 34. R. F. W. Bader and J. L. Ginsburg, “Relaxations of Molecular Charge Distributions and the Vibrational Force Constants in Diatomic Hydrides”, Can. J. Chem., 47, (1969), 3061 3074. 35. R. F. W. Bader and H. J. T. Preston, “Determination of the Charge Distribution of Methane by a Method of Density Constraints”, Theor. Chim. Acta, 17, (1970), 384 395. 36. R. F. W. Bader and R. A. Gangi, “The Lowest Singlet and Triplet Potential Surfaces of H2O”, Chem. Phys. Lett., 6, (1970), 312 316. 37. R. F. W. Bader and P. M. Beddall, “The Spatial Partitioning and Transferability of Molecular Energies”, Chem. Phys. Lett., 8, (1971), 29 36. 38. R. F. W. Bader, O. A. Novaro and V. Beltran-Lopez, “NonAdditivity of Intermolecular Forces in He3 Within the SCF LCAO MO Approximation”, Chem. Phys. Lett., 8, (1971), 568 570. 39. R. F. W. Bader and R. A. Gangi, “Theoretical Investigations of the Chemistry of Singlet and Triplet Species. I. Insertion and Abstraction Reactions”, J. Am. Chem. Soc., 93, (1971), 1831 1839. 40. P. E. Cade, R. F. W. Bader and J. Pelletier, “Molecular Charge Distributions and Chemical Binding. V. Molecular Excitation, Ionisation and Electron Attachment”, J. Chem. Phys., 54, (1971), 3517 3533. 41. R. F. W. Bader, P. M. Beddall, and P. E. Cade “Partitioning and Characterisation of Molecular Charge Distributions”, J. Am. Chem. Soc., 93, (1971), 3095 3107. 42. J. Duke and R. F. W. Bader, “A Hartree-Fock SCF Calculation of the Activation Energies for Two SN2 Reactions”, Chem. Phys. Lett., 10, (1971), 631 635. 43. R. A. Gangi and R. F. W. Bader, “Theoretical Confirmation of the Stability of the H3O Radical”, Chem. Phys. Lett., 11, (1971), 216 220. 44. R. A. Gangi and R. F. W. Bader, “A Study of the Potential Surfaces of the Ground and First Excited Singlet States of H2O”, J. Chem. Phys., 55, (1971), 5369 5377. 45. R. F. W. Bader and P. M. Beddall, “A Virial Field Relationship for Molecular Charge Distributions and a Spatial Partitioning of Molecular Properties”, J. Chem. Phys., 56, (1972), 3320 3329.

46. R. F. W. Bader, P. M. Beddall and J. Peslak Jr., “A Theoretical Development of a Virial Relationship for Spatially Defined Fragments of Molecular Systems”, J. Chem. Phys., 58, (1973), 557 566. 47. R. F. W. Bader and P. M. Beddall, “Virial Partitioning of Charge Distributions and Properties of Diatomic Hydrides”, J. Am. Chem. Soc., 95, (1973), 305 315. 48. R. F. W. Bader, A. J. Duke and R. R. Messer, “Interpretation of the Charge and Energy Changes in Two Nucleophilic Displacement Reactions”, J. Am. Chem. Soc., 95, (1973), 7715 7721. 49. R. Daudel, R. F. W. Bader, M. E. Stephens and D. S. Borrett, “The Electron Pair in Chemistry”, Can. J. Chem., 52, (1974), 1310 1320, 3077. 50. R. F. W. Bader and R. R. Messer, “Virial Partitioning of Charge Distributions and Properties of Diatomic Hydrides; NaH - HCl”, Can. J. Chem., 52, (1974), 2268 2282. 51. R. F. W. Bader and M. E. Stephens, “Fluctuation and Correlation of Electrons in Molecular Systems”, Chem. Phys. Lett., 26, (1974), 445 449. 52. S. Srebrenik and R. F. W. Bader, “Sufficient Conditions for Fragment and Regional Virial Theorems”, J. Chem. Phys., 61, (1974), 2536 2539. 53. R. F. W. Bader, G. R. Runtz and R. R. Messer, “The Virial Partitioning Method”, Jerusalem Symposium on Quantum Chemistry and Biochemistry, in E. D. Bergmann and B. Pullman (eds.), Isr. Acad. Sci. Humanities, 6, (1974), 99 111. 54. R. F. W. Bader, “Molecular Fragments or Chemical Bonds?”, Acc. Chem. Res., 8, (1975), 34 40. 55. R. F. W. Bader, “Molecular Charge Distributions, Their Display and Use”, in C. A. Coulson and D. A. Buckingham (eds.), MTP International Series of Science, Theoretical Chemistry. Butterworths, London, 1975, II, pp 43 79. 56. R. F. W. Bader and R. A. Gangi, “Ab Initio Calculation of Potential Energy Surfaces”, in R. N. Dixon (ed.), Specialist Reports of the Chemical Society, Theoretical Chemistry, 2, (1975), 1 65. 57. R. F. W. Bader, “Comparison of Loge and Virial Methods of Partitioning Molecular Charge Distributions”, in O. Chalvet et al. (eds.), Localzation and Delocalization of Quantum Chemistry. Reidel Publishers, Dordrecht, The Netherlands, 1975, I, pp 15 38. 58. R. F. W. Bader and G. R. Runtz, “Virial Partitioning of Polyatomic Systems”, Mol. Phys., 30, (1975), 117 128. 59. R. Runtz and R. F. W. Bader, “Virial Partitioning of BH3 and BF3 and Their Lewis Adducts”, Mol. Phys., 30, (1975), 129 146. 60. R. F. W. Bader and M. E. Stephens, “Spatial Localization of the Electronic Pair and Number Distributions in Molecules”, J. Am. Chem. Soc., 97, (1975), 7391 7399. 61. S. Srebrenik and R. F. W. Bader, “Towards the Development of the Quantum Mechanics of a Subspace”, J. Chem. Phys., 63, (1975), 3945 3961. 62. R. F. W. Bader, M. E. Stephens and R. A. Gangi, “Theoretical Studies of the Chemistry of Singlet and Triplet Species. II. Cycloaddition Reaction”, Can. J. Chem., 55, (1977), 2755 2772. 63. R. Runtz, R. F. W. Bader and R. R. Messer, “Definition of Bond Paths and Bond Directions in Terms of the Molecular Charge Distribution”, Can. J. Chem., 55, (1977), 3040 3045. 12439

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83. T. T. Nguyen-Dang, R. F. W. Bader and H. Essen, “Some Properties of the Langrange Multiplier in Density Functional Theory”, Int. J. Quantum Chem., 22, (1982), 1049 1058. 84. R. F. W. Bader, T. S. Slee, D. Cremer and E. Kraka, “Description of Conjugation and Hyperconjugation in Terms of Electron Distributions”, J. Am. Chem. Soc., 105, (1983), 5061 5068. 85. D. Cremer, E. Kraka, T. S. Slee, R. F. W. Bader, C. D. H. Lau, T. T. Nguyen-Dang and P. J. MacDougall, “Description of Homoaromaticity in Terms of Electron Distributions”, J. Am. Chem. Soc., 105, (1983), 5069 5075. 86. R. F. W. Bader, “A Theory of Molecular Structure”, in R. B. King (ed.), Chemical Applications of Topology and Graph Theory. Elsevier Scientific Publishing, Amsterdam, 1983, pp 40 56. 87. R. F. W. Bader and H. Essen, “The Characterization of Atomic Interactions”, J. Chem. Phys., 80, (1984), 1943 1960. 88. R. F. W. Bader, P. J. MacDougall and C. D. H. Lau, “Bonded and Nonbonded Charge Concentrations and Their Relation to Molecular Geometry and Reactivity”, J. Am. Chem. Soc., 106, (1984), 1594 1605. 89. R. F. W. Bader and H. Essen, “The Mechanics of and an Equation for the Electronic Charge Density”, in J. P. Dahl and J. Avery (eds.), Local Density Approximations for Quantum Chemistry and Solid State Physics. Plenum Press, London, 1984, pp 129 144. 90. R. F. W. Bader, “Atoms in Molecules”, Acc. Chem. Res., 18, (1985), 9 15. 91. Ting-Hua Tang, R. F. W. Bader and P. J. MacDougall, “Structure and Bonding in Sulfur Nitrogen Compounds”, Inorg. Chem., 24, (1985), 2047 2053. 92. R. F. W. Bader and P. J. MacDougall, “Toward a Theory of Chemical Reactivity Based on the Charge Density”, J. Am. Chem. Soc., 107, (1985), 6788 6795. 93. R. F. W. Bader, “Properties of Atoms and Bonds in Carbocations”, Can. J. Chem., 64, (1986), 1036 1045. 94. P. J. MacDougall and R. F. W. Bader, “Atomic Properties and Reactivity of Carbenes”, Can. J. Chem., 64, (1986), 1496 1508. 95. R. F. W. Bader, “Reply to Comments of Li and Parr on Bader’s Definition of an Atom”, J. Chem. Phys., 85, (1986), 3133 3134. 96. R. F. W. Bader and K. B. Wiberg, “A Bond Energy From Quantum Mechanics”, in R. M. Erdahl and V. H. Smith (eds.), Density Matrices and Density Functionals. D. Reidel Publishing Co., Dordrecht, The Netherlands, 1987, pp 677 692. 97. K. B. Wiberg, R. F. W. Bader and C. D. H. Lau, “A Theoretical Analysis of Hydrocarbon Properties: I. Bonds, Structures, Charge Concentrations and Charge Relaxations”, J. Am. Chem. Soc., 109, (1987), 985 1001. 98. K. B. Wiberg, R. F. W. Bader and C. D. H. Lau, “A Theoretical Analysis of Hydrocarbon Properties: II. Additivity of Group Properties and the Origin of Strain Energy”, J. Am. Chem. Soc., 109, (1987), 1001 1012. 99. M. T. Carroll, R. F. W. Bader, S. H. Vosko, “Local and Non-Local Spin-Density Functional Calculations of the Correlation Energy of Atoms in Molecules”, J. Phys. B: At. Mol. Phys., 20, (1987), 3599 3629. 100. R. F. W. Bader, A. Larouche, C. Gatti, M. T. Carroll, P. J. MacDougall, and K. B. Wiberg, “Properties of Atoms in

64. S. Srebrenik, R. F. W. Bader and T. T. Nguyen-Dang, “Subspace Quantum Mechanics and the Variation Principle”, J. Chem. Phys., 68, (1978), 3667 3679. 65. R. F. W. Bader, S. Srebrenik and T. T. Nguyen-Dang, “Subspace Quantum Dynamics and the Quantum Action Principle”, J. Chem. Phys., 68, (1978), 3680 3691. 66. Y. Tal and R. F. W. Bader, “Studies of the Energy Density Functional Approach. I. Kinetic Energy”, Int. J. Quantum Chem., 12, (1978), 153 168. Quantum Chemistry Symposium. 67. R. F. W. Bader, S. G. Anderson and A. J. Duke, “Quantum Topology of Molecular Charge Distributions. I”, J. Am. Chem. Soc., 101, (1979), 1389 1395. 68. R. F. W. Bader, T. T. Nguyen-Dang and Y. Tal, “Quantum Topology of Molecular Charge Distributions. II. Molecular Structure and its Change”, J. Chem. Phys., 70, (1979), 4316 4329. 69. Y. Tal, R. F. W. Bader and J. Erkku, “Structural Homeomorphism Between the Electronic Charge Density and the Nuclear Potential of a Molecular System”, Phys. Rev. A, 21, (1980), 1 11. 70. R. F. W. Bader, Y. Tal, S. G. Anderson and T. T. NguyenDang, “Quantum Topology: Theory of Molecular Structure and Its Change”, Isr. J. Chem., 19, (1980), 8 29. 71. R. F. W. Bader, “Quantum Topology of Molecular Charge Distributions. III. The Mechanics of an Atom in a Molecule”, J. Chem. Phys., 73, (1980), 2871 2883. 72. N. H. March and R. F. W. Bader, “Relation Between Chemical Ionization Potentials in Atoms”, Phys. Lett., 78A, (1980), 242 243. 73. Y. Tal, R. F. W. Bader, T. T. Nguyen-Dang, M. Ojha and S. G. Anderson, “Quantum Topology of Molecular Charge Distributions. IV. Relation Between Topological and Energetic Stabilities of Molecular Structures”, J. Chem. Phys., 74, (1981), 5162 5167. 74. R. F. W. Bader and T. T. Nguyen-Dang, “Quantum Theory of Atoms in Molecules -- Dalton Revisited”, Adv. Quantum Chem., 14, (1981), 63 124. 75. F. W. Biegler-K€ onig, T. T. Nguyen-Dang, Y. Tal, R. F. W. Bader and A. J. Duke, “Calculation of the Average Properties of Atoms in Molecules”, J. Phys. B: At. Mol. Phys., 14, (1981), 2739 2751. 76. R. F. W. Bader, T. T. Nguyen-Dang and Y. Tal, “A Topological Theory of Molecular Structure”, Rep. Prog. Phys., 44, (1981), 893 948. 77. R. F. W. Bader, “The Nature of Chemical Binding”, in B. M. Deb (ed.), The Force Concept in Chemistry. Van Nostrand Reinhold Co., New York, 1981, pp 39 136. 78. Y. Tal, L. J. Bartolotti and R. F. W. Bader, “Universal Scaling Relations for Free and Bonded Atoms”, J. Chem. Phys., 76, (1982), 463 467. 79. R. F. W. Bader, Ting-Hua Tang, Y. Tal and F. W. BieglerK€onig, “Molecular Structure and Its Change: Hydrocarbons”, J. Am. Chem. Soc., 104, (1982), 940 945. 80. R. F. W. Bader, Ting-Hua Tang, Y. Tal and F. W. BieglerK€onig, “Properties of Atoms and Bonds in Hydrocarbon Molecules”, J. Am. Chem. Soc., 104, (1982), 946 952. 81. T. T. Nguyen-Dang and R. F. W. Bader, “A Theory of Molecular Structure”, Physica, 114A, (1982), 68 73. 82. F. W. Biegler-K€ onig, R. F. W. Bader and T.-H. Tang, “Calculation of the Average Properties of Atoms in Molecules. II”, J. Comput. Chem., 3, (1982), 317 328. 12440



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Molecules: Dipole Moments and Transferability of Properties”, J. Chem. Phys., 87, (1987), 1142 1152. W. L. Cao, C. Gatti, P. J. MacDougall and R. F. W. Bader, “On the Presence of Non-nuclear Attractors in the Charge Distributions of Li and Na Clusters”, Chem. Phys. Lett., 141, (1987), 380 385. R. F. W. Bader, M. T. Carroll, J. R. Cheeseman and C. Chang, “Properties of Atoms in Molecules: Atomic Volumes”, J. Am. Chem. Soc., 109, (1987), 7968 7979. J.R. Cheeseman, M. T. Carroll and R. F. W. Bader, “The Mechanics of Hydrogen Bond Formation in Conjugated Systems”, Chem. Phys. Lett., 143, (1988), 450 458. R. F. W. Bader, “From Schr€odinger to Atoms in Molecules”, J. Pure Appl. Chem., 60, (1988), 145 155. M. T. Carroll, C. Chang and R. F. W. Bader, “Prediction of the Structures of Hydrogen-Bonded Complexes Using the Laplacian of the Charge Density”, Mol. Phys., 63, (1988), 387 405. C. Gatti, P. J. MacDougall and R. F. W. Bader, “Effect of Electron Correlation on the Topological Properties of Molecular Charge Distributions”, J. Chem. Phys., 88, (1988), 3792 3804. T. Slee, A. Larouche and R. F. W. Bader, “Properties of Atoms in Molecules:Dipole Moments and Substituent Effects in Ethyl and Carbonyl Compounds”, J. Phys. Chem., 92, (1988), 6219 6227. R. F. W. Bader and P. Becker, “Transferability of Atomic Properties and the Theorem of Hohenberg and Kohn”, Chem. Phys. Lett., 148, (1988), 452 458. M. T. Carroll and R. F. W. Bader, “An Analysis of the Hydrogen Bond in BASE-HF Complexes Using the Theory of Atoms in Molecules”, Mol. Phys., 65, (1988), 695 722. R. F. W. Bader, R.J. Gillespie and P. J. MacDougall, “A Physical Basis for the VSEPR Model of Molecular Geometry”, J. Am. Chem. Soc., 110, (1988), 7329 7336. R. F. W. Bader, “The Physical Basis of the Lewis Electron Pair Model”, in Molecules in Physics, Chemistry and Biology, J. Maruani (ed.), Kluwer Academic Publishers, Dordrecht, The Netherlands, 1989, Vol. III, pp 73 92. R. F. W. Bader and C. Chang, “Properties of Atoms in Molecules: Electrophilic Aromatic Substitution”, J. Phys. Chem., 93, (1989, 2946 2956. P. J. MacDougall, G. J. Schrobilgen and R. F. W. Bader, “Properties of Atoms in Molecules: Krypton and Xenon and Their Bonds to Nitrogen and Fluorine in HCNNgF+, NgF+ and NgF2”, Inorg. Chem., 28, (1989), 763 769. R. F. W. Bader, R. J. Gillespie and P. J. MacDougall, “The Laplacian of the Charge Density - The Physical Basis of the VSEPR Model”, in J. F. Liebman and A. Greenberg (eds.), Molecular Structure and Energetics, VCH Publishers Inc., Deerfield Beach, FL, 1989. R. F. W. Bader and C. Chang “Properties of Atoms in Molecules: Energetics of Electrophilic Aromatic Substitution”, J. Phys. Chem., 93, (l989), 5095 5l07. P. J. MacDougall, M. B. Hall, R. F. W. Bader and J. R. Cheeseman, “Extending the VSEPR Model Through the Properties of the Laplacian of the Charge Density”, Can. J. Chem., 67, (l989), l842 l846. R. F. W. Bader, “Atoms in Molecules in External Fields”, J. Chem. Phys., 9l, (l989), 6989 700 L.

118. R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, C. Breneman and K. B. Wiberg, “Origin of Rotation and Inversion Barriers”, J. Am. Chem. Soc., 112, (1990), 6530 6536. 119. K. E. Laidig and R. F. W. Bader, “Properties of Atoms in Molecules: Atomic Polarizabilities”, J. Chem. Phys., 93, (1990), 7213 7224. 120. J. Guo, D. E. Ellis, R. F. W. Bader and P. J. MacDougall, “Topological Analysis of Charge Density Response of a Ni4 Cluster to a Probe H2 Molecule”, J. Cluster Sci., 1, (1990), 201 221. 121. W. L. Cao, M. T. Carroll and R. F. W. Bader, “A Description of the N N Bond in Terms of Charge Distributions”. Chin. J. Chem., No. 6 (1990), 492 506. 122. R. F. W. Bader and K. E. Laidig, “Analysis and Classification of the Charge Distribution Using Quantum Mechanics”, Trans. Am. Cryst. Assoc., 26, (1990), 1 21. 123. R. F. W. Bader, “A Quantum Theory of Molecular Structure and its Applications”, Chem. Rev., 91, (1991), 893 928. 124. R. F. W. Bader and K. E. Laidig, “Determination of Atomic and Structural Properties From Experimental Charge Distributions”, in The Application of Charge Density Research To Chemistry and Drug Design, G. A. Jeffrey, and J. F. Piniella (eds.), Plenum Publishing, New York, 1991, pp 23 62. 125. K. E. Laidig and R. F. W. Bader, “Distorted Amides: Correlation of their Enhanced Solvolysis with Local Charge Depletions at the Carbonyl Carbon, J. Am. Chem. Soc., 113, (1991), 6312 6313. 126. R. F. W. Bader and K. E. Laidig, “The Prediction and Calculation of Properties of Atoms in Molecules”, J. Mol. Struct. (THEOCHEM), 234, (1991) 75 94. 127. R. F. W. Bader, “Atomic and Group Properties in the Alkanes”, in The Chemistry of the Alkanes and Cycloalkanes”, S. Patai and Z. Rappoport (eds.), John Wiley and Sons Ltd., New York, 1992, pp 1 77. 128. R. F. W. Bader, P. Popelier and C. Chang, “Similarity and Complementarity in Chemistry”, J. Mol. Struct. (THEOCHEM), 255, (1992), 145 171. 129. R. F. W. Bader and D. A. Legare, “Properties of Atoms in Molecules: Structure and Reactivities of Boranes and Carboranes”, Can. J. Chem., 70, (1992), 657 676 130. C. Chang and R. F. W. Bader, “Theoretical Construction of a Polypeptide”, J. Phys. Chem., 96, (1992), 1654 1662. 131. R. F. W. Bader, K. M. Gough, K. E. Laidig and T. A. Keith, “Properties of Atoms in Molecules. Additivity and Transferability of Group Polarizabilities”, Mol. Phys., 75, (1992), 1167 1189. 132. P. L. A. Popelier and R. F. W. Bader, “The Existence of an Intramolecular C H O Hydrogen Bond in Creatine and Carbamoyl Sarcosine”, Chem. Phys. Lett., 189, (1992), 542 548. 133. T. A. Keith and R. F. W. Bader, “Origin of Dipole Moment Enhancement in the Formation of SiF4 NH3 Dimer”, J. Chem. Phys., 96, (1992), 3447 3451. 134. R. F. W. Bader and P. F. Zou, “An Atomic Population as the Expectation Value of a Quantum Observable”, Chem. Phys. Lett., 191, (1992), 54 58. 135. T. Slee and R. F. W. Bader, “'Properties of Atoms in Molecules: Protonation at Carbonyl Oxygen”, J. Mol. Struct. (THEOCHEM), 255, (1992), 173 188. 12441




136. T. A. Keith and R. F. W. Bader, “Calculation of Magnetic Response Properties Using Atoms in Molecules”, Chem. Phys. Lett., 194, (1992), 1 8. 137. P. F. Zou and R. F. W. Bader, “Variational Principle and Path Integrals for Atoms in Molecules”, Int. J. Quantum Chem., 43, (1992), 677 699. 138. R. F. W. Bader and K. E. Laidig, “The Definition of a Chemical Bond, of Molecular Structure and of its Change as Exemplified by the Structure Diagram For C4H7+”, J. Mol. Struct. (THEOCHEM), 261, (1992), 1 20. 139. J. P. Krug, P. L. A. Popelier and R. F. W. Bader, “A Theoretical Study of Neutral, Acid and Base Promoted Hydrolysis of Formamide”, J. Phys. Chem., 96, (1992), 7604 7616. 140. R. F. W. Bader and P. L. A. Popelier, “Atomic Theorems”, Int. J. Quantum Chem., 45, (1993), 189 207. 141. T. A. Keith and R. F. W. Bader, “Calculation of Magnetic Response Properties Using a Continuous Set of Gauge Transformations”, Chem. Phys. Lett., 210, (1993), 223 231. 142. T. A. Keith and R. F. W. Bader, “Topological Analysis of Magnetically Induced Molecular Current Distributions”, J. Chem. Phys., 99, (1993), 3669 3682. 143. R. F. W. Bader and T. A. Keith, “Properties of Atoms in Molecules: Magnetic Susceptibilities”, J. Chem. Phys., 99, (1993), 3683 3693. 144. R. E. Dixon, A. Steitwieser, K. E. Laidig, R. F. W. Bader and S. J. Harder, “The Reaction of Lithium Amide with Methane. An Ab Initio and Atoms in Molecules Study”, J. Phys. Chem., 97, (1993), 3728 3737. 145. R. F. W. Bader, “The Physics of an Atom in a Molecule”, in Recent Experimental and Computational Advances in Molecular Spectroscopy, R. Fausto (ed.), NATO ASI Series C Math and Physical Science, Springer, Berlin, 1993, No. 406, pp 313 349. 146. R. F. W. Bader, “Why Define Atoms in Real Space?”, Int. J. Quantum Chem., 49, (1994), 299 308. 147. R. F. W. Bader, P. L. A. Popelier and T. A. Keith, “Theoretical Definition of a Functional Group and the Molecular Orbital Paradigm”, Angew. Chem., Int. Ed. Engl. 33, (1994), 620 631. German version: Angew. Chem., 106 (1994), 647 658. 148. R. J. Gillespie, I. Bytheway, R. S. DeWitte and R. F. W. Bader, “Trigonal Bipyramidal and Related Molecules of the Main Group Elements; An Investigation of Apparent Exceptions to the VSEPR Model through the Analysis of the Laplacian of the Electron Density”, Inorg. Chem., 33, (1994), 2115 2121. 149. P. L. A. Popelier and R. F. W. Bader “The Effect of Twisting a Polypeptide on its Geometry and Electron Distribution”, J. Phys. Chem., 98, (1994), 4473 4481. 150. R. F. W. Bader, “Principle of Stationary Action and The Definition of a Proper Open System”, Phys. Rev. B, 49, (1994), 13348 13356. 151. P. F. Zou and R. F. W. Bader, “Topological Definition of a Wigner-Seitz Cell and the Atomic Scattering Factor”, Acta Crystallogr., Sect A, 50, (1994), 714 725. 152. R. F. W. Bader, Topology of Electron Density and Open Quantum Systems, In “Density Functional theory”, E. K. U. Gross and R. M. Dreizler (eds.), NATO ASI series, Series B: Physics, Springer, Berlin, 1995, No. 337, pp 237 272.

153. V. Tsirelson, P. F. Zou, T.-H. Tang and R. F. W. Bader, “Topological Definition of Crystal Structure: Determination of the Bonded Interactions in Solid Molecular Chlorine”, Acta Crystallogr., Sect. A, 51, (1995), 143 153. 154. I. Bytheway, R. J. Gillespie, T.-H. Tang and R. F. W. Bader, “Core Distortion and Geometries of the Diflouride and Dihydrides of Ca, Sr and Ba”, Inorg. Chem., 34, (1995), 2407 2414. 155. R. F. W. Bader, “Chemistry and the Near-Sighted Nature of the One-Electron Density Matrix”, Int. J. Quantum Chem., 56, (1995), 409 419. 156. T. A. Keith, R. F. W. Bader and Y. Aray, “Structural Homeomorphism Between the Electron Density and The Virial Field”, Int. J. Quantum Chem., 57, (1996), 183 198. 157. T. A. Keith and R. F. W. Bader, “Properties of Atoms In Molecules: Nuclear Magnetic Shielding”, Can. J. Chem., 74, (1996), 185 200. 158. Y. Aray and R. F. W. Bader, “Requirements For Activation Of Surface Oxygen Atoms In MgO Using the Laplacian Of The Electron Density”, Surf. Sci., 351, (1996), 233 249. 159. R. J. Gillespie, I. Bytheway, T.-H. Tang and R. F. W. Bader, “Geometry Of The fluorides, Oxofluorides, Hydrides and Methylides of Vanadium(V), Chromium(VI) And Molybdenum(VI): Understanding The Geometry of Some Non VSEPR Molecules In Terms Of Core Distortion, Inorg. Chem., 35, (1996), 3954 3963. 160. R. F. W. Bader, A. Streitwieser, A. Neuhaus, K. E. Laidig and P. Speers, “Electron Delocalization And The Fermi Hole”, J. Am. Chem. Soc., 118, (1996), 4959 4965. 161. R. G. A. Bone and R. F. W. Bader, “Identifying and Analysing Intermolecular Bonding Interactions In van dar Waals Molecules, J. Phys. Chem., 100, (1996), 10892 10911. 162. R. F. W. Bader, S. Johnson, T.-H. Tang and P. L. A. Popelier, “The Electron Pair”, J. Phys. Chem., 100, (1996), 15398 15415. 163. R. F. W. Bader and T. A. Keith, “Use of the Charge and Current Distributions in the Determination of Atomic Contributions to Magnetic Properties”, Int. J. Quantum Chem., 60, (1996), 373 379. 164. R. F. W. Bader and M. A. Austen, “Properties Of Atoms In Molecules: Atoms Under Pressure”, J. Chem. Phys., 107, (1997), 4271 4285. 165. R. F. W. Bader and J. A. Platts, “Characterization Of An F-Centre In An Alkali Halide Crystal”, J. Chem. Phys., 107, (1997), 8545 8553. 166. R. F. W. Bader and C. Gatti, “A Green’s Function For The Density”, Chem. Phys. Lett., 287, (1998), 233 238. 167. R. J. Gillespie, D. Bayles, J. Platts, G. L. Heard and R. F. W. Bader, “The Lennard-Jones Function: A Quantitative Description Of The Spatial Correlation Of Electrons As Determined By The Exclusion Principle”, J. Phys. Chem. A, 102, (1998), 3407 3414. 168. R. F. W. Bader, R. J. Gillespie and F. J. Martin, “Core Distortions in Metal Atoms And The Use Of Effective Core Potentials”, Chem. Phys. Lett., 290, (1998), 488 494. 169. R. F. W. Bader and F. J. Martin, “Interdeterminancy of Basin and Surface Properties of an Open System”, Can. J. Chem., 76, (1998), 284 291. 12442




170. R. F. W. Bader, “A Bond Path - A Universal Indicator of Bonded Interactions”, J. Phys. Chem. A, 102, (1998), 7314 7323. 171. R. F. W. Bader, “Atoms in Molecules” In Encyclopedia of Computational Chem. P. v. Schleyer (ed.), John Wiley and Sons, Chichester, U.K., 1998, Vol 1, pp 64 86. 172. R. F. W. Bader, “Why Are There Atoms In Chemistry?”, Can. J. Chem., 76, (1998), 973 988. 173. R. F. W. Bader, “Can There Be More Than A Single Definition Of An Atom In A Molecule”, Can. J. Chem., 77, (1999), 86 93. 174. X. Fradera, M. A. Austen and R. F. W. Bader “The Lewis Model & Beyond”, J. Phys. Chem. A, 103, (1999), 304 314. 175. R. F. W. Bader and G. L. Heard, “The Mapping of the Conditional Pair Density Onto The Electron Density”, J. Chem. Phys., 111, (1999), 8789 8798. 176. R. F. W. Bader, “The Atomic Force Microscope As An Open System And The Ehrenfest Force”, Phys. Rev. B, 61, (2000), 7795 7802. 177. J. Hernandez-Trujillo and R. F. W. Bader, “Properties of Atoms in Molecules: Atoms Forming Molecules”, J. Phys. Chem. A, 104, (2000), 1779 1794. 178. R. F. W. Bader, “Professor Gillespie - A Symbiotic Relationship”, Coord. Chem. Rev., 197, (2000), 71 94. 179. R. F. W. Bader and D. Bayles, “Properties of Atoms in Molecules: Group Additivity”. J. Phys. Chem. A, 104, (2000), 5579 5589. 180. C. F. Matta and R. F. W. Bader, “An Atoms-in-Molecules Study of the Genetically- Encoded Amino Acids. I. The Effect of Conformation and Tautomerization on Geometries, Atomic and Bond Properties”, Proteins: Struct., Funct. Genet., 40, (2000), 310 329. 181. R. F. W. Bader, D. Bayles and G. L. Heard, “Properties of Atoms in Molecules: Transition Probabilities”, J. Chem. Phys., 112, (2000), 10095 10105. 182. R. F. W. Bader, “The Zero-Flux Surface and the Topological and Quantum Definition of an Atom in a Molecule”, Theor. Chem. Acc., 105, (2001), 276 283. 183. 183. J. Molina, J. A. Dobado, G. L. Heard, R. F. W. Bader and M. R. Sundberg, “Recognizing a Triple Bond Between main Group Atoms”, Theor. Chem. Acc., 105, (2001), 365 373. 184. R. F. W. Bader and C. F. Matta, “Bonding to Titanium”, Inorg. Chem., 40, (2001), 5603 5611. 185. R. F. W. Bader and C. F. Matta, “Properties of Atoms in Crystals: Dielectric Polarization”. Int. J. Quantum Chem., 85, (2001), 592 607. 186. J. Hernandez-Trujillo and R. F. W. Bader, “Properties of Atoms in Molecules: Construction of One-Density Matrix From Functional Group Densities”, J. Chem. Phys., 115, (2001), 10595 10607. 187. R. F. W. Bader, “A Comment on ‘Some Fundamental Problems with Zero Flux Partitioning of Electron Densities’”, Theor. Chem. Acc., 107, (2002), 381 382. 188. C. F. Matta and R. F. W. Bader, “An Atoms in Molecules Study of the Genetically Encoded Amino Acids: II Computational Study of Molecular Geometries”, Proteins: Struct., Funct. Genet., 48, (2002), 519 538. 189. C. F. Matta, J. Hernandez-Trujillo and R. F. W. Bader, “Proton Spin Spin Coupling and Electron Delocalisation”, J. Phys. Chem. A, 106, (2002), 7369 7375.

190. R. F. W. Bader, “Dielectric Polarisation: A problem in the Physics of an Open System”, Mol. Phys., 100, (2002), 3333 3344. 191. R. F. W. Bader, C. F. Matta and F. J. Martín, “Atoms in Medicinal Chemistry”, in Quantum Medicinal Chemistry, Vol 17 in series Methods and Principles in Medicinal Chemistry, P. Carloni and F. Alber (eds.), Wiley-VCH, Weinheim, Germany, 2003, Chapter 7, pp 201 231. 192. C. F. Matta and R. F. W. Bader, “An Atoms in Molecules Study of the Genetically Encoded Amino Acids: III Atomic and Bond Properties ”, Proteins: Struct., Funct. Genet., 52, (2003), 360 399. 193. C. F. Matta, J. Hernandez-Trujillo, T.-H. Tang and R. F. W. Bader, “Hydrogen Hydrogen Bonding: A Stabilizing Interaction in Molecules and Crystals”, Chem.—Eur. J., 9, (2003), 1940 1951. 194. R. F. W. Bader, “Quantum Mechanics Or Orbitals?”, Int. J. Quantum Chem., 94, (2003), 173 177. 195. F. Cortes-Guzman and R. F. W. Bader, “Transferability Of Group Energies And Satisfaction Of The Virial Theorem”, Chem. Phys. Lett., 379, (2003), 183 192. 196. R. F. W. Bader, “Incorporating The Virial Field Into The Hartree-Fock Equations”, in The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms Molecules and the Solid State, N. I. Gidopoulos and S. Wilson (eds.), Kluwer Academic Publishers, Dordrecht, Netherlands, 2003, pp 185 193. 197. F. Cortes-Guzman and R. F. W. Bader, “Role Of Functional Groups In Linear Regression Analysis Of Molecular Properties”, J. Phys. Org. Chem., 17, (2004), 95 99. 198. R. F. W. Bader and C. F. Matta, “Atomic Populations are Measurable Quantum Expectation Values: A Rebuttal of Criticisms of QTAIM Charges”, J. Phys. Chem. A, 108, (2004), 8385 8394. 199. R. F. W. Bader, C. F. Matta and F. Cortes-Guzman, “Where to Draw the Line in Defining a Molecular Structure”, Organometallics, 23, (2004), 6253 6263. 200. F. Cortes-Guzman and R. F. W. Bader, “Complementarity of QTAIM and MO Theory in the Study of Bonding in Donor Acceptor Complexes”, Coord. Chem. Rev., 249, (2005), 633 662. 201. R. F. W. Bader and D.-C. Fang, “Properties of Atoms in Molecules: Caged Atoms and the Ehrenfest Force”, J. Chem. Theory Comput., 1, (2005), 403 414. 202. R. F. W. Bader, “Quantum Mechanical Basis for Conceptual Chemistry”, Monatsch. Chem., 136, (2005), 819 854. 203. R. F. W. Bader, “Topology of the Positive Definite Kinetic Energy Density and its Physical Consequences”, Lect. Ser. Comput. Comput. Sci., 4, (2005), 1230 1233. 204. R. F. W. Bader, “Pauli Repulsions Exist Only in the Eye of the Beholder”, Chem.—Eur. J., 12, (2006), 2896 2901. 205. C. F. Matta and R. F. W. Bader, “An Experimentalists Reply to “What is an Atom in a Molecule”, J. Phys. Chem. A, 110, (2006), 6365 6371. 206. R. F. W. Bader, “Comment on: Revisiting the Variational Nature of the Quantum Theory of Atoms in Molecules”, Chem. Phys. Lett., 426, (2006), 226 228. 207. R. F. W. Bader, “Comment on the Comparative Use of the Electron Density and its Laplacian”, Chem.—Eur. J., 12, (2006), 7769 7772. 12443




208. J. Hernandez-Trujillo and F. Cortes-Guzman, D.-C. Fang and R. F. W. Bader, “Forces in Molecules”, Faraday Discuss., 135, (2007), 79 95. 209. R. F. W. Bader, J. Hernandez-Trujillo and F. CortesGuzman, “Chemical Bonding: From Lewis to Atoms in Molecules”, J. Comput. Chem., 28, (2007), 4 14. 210. R. F. W. Bader, “The Lagrangian Approach to Chemistry”, in Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design, C. F. Matta and R. Boyd (eds.), Wiley-VCH, Weinheim, Germany, 2007, pp 37 59. 211. R. F. W. Bader, “Everyman’s Derivation of the Theory of Atoms in Molecules”, J. Phys. Chem. A, 111, (2007), 7966 7972. 212. R. F. W. Bader, “Nearsightedness of Electronic Matter as Seen by a Physicist and a Chemist”, J. Phys. Chem. A, 112, (2008), 13717 13728. 213. E. Brown, R. F. W. Bader and N. Werstiuk, “QTAIM Study of the Degenerate Cope Rearrangements of 1, 5-Hexadiene and Semibullvalene”, J. Phys. Chem. A, 113, (2009), 3254 3265. 214. J. I. Rodríguez, R. F. W. Bader, P. W. Ayers, C. Michel, A. W. G€otz and C. Bo, “A High Performance Grid-Based Algorithm For Computing QTAIM Properties”, Chem. Phys. Lett., 472, (2009), 149 152. 215. R. F. W. Bader, “Confined Atoms Treated as Open Quantum Systems”, Adv. Quantum Chem., 57, (2009), 285 318. 216. R. F. W. Bader and F. Cortes-Guzman, “The Virial Field and Transferability in DNA Base-Pairing”, in Quantum Biochemistry: Electronic Structure and Biological Activity, C. F. Matta (ed.), Wiley-VCH, Weinheim, Germany, 2009, pp 337 364. 217. W. Gao, R. F. W. Bader and Fernando Cortes-Guzman, “Energy Additivity in Branched and Cyclic Hydrocarbons”, Can. J. Chem., 28, (2009), 1583 1592. 218. R. F. W. Bader, “Bond Paths Are Not Chemical Bonds”, J. Phys. Chem. A, 113, (2009), 10391 10396. 219. R. F. W. Bader, “The Density in Density Functional Theory”, THEOCHEM, 943, (2010), 2 18. 220. R. F. W. Bader, “Definition of Molecular Structure: By Choice or by Appeal to Observation?”, J. Phys. Chem. A, 114, (2010), 7431 7444. 221. R. F. W. Bader, “On the Non-Existence of Parallel Universes in Chemistry”, Found. Chem., 13, (2011), 11 37. 222. R. F. W. Bader, “QTAIM and the Principle of Least Action”, Chem. World, 8, 33 2011. 223. R. F. W. Bader, “Worlds Apart in Chemistry: A Personal Tribute to J. C. Slater” J. Phys. Chem. A, 2011, doi 10.1021/jp203531x.

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List of Publications for Richard FW Bader - ACS Publications

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