(a) 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, UK, 1990.
(b) Journal Articles
1. W. A. Sheppard, R. F. W. Bader and A. N. Bourns, "Sulphur Isotope Effects in the Bisulphite Addition Reactions of Aldehydes and Ketones", Canadian Journal of Chemistry, 32, (1954), 345-350.
2. C. G. Swain, A. D. Ketley and R. F. W. Bader, "The Mechanism of Ethylene Oxide Formation from 2-chloroethanol", Journal of the American Chemical Society, 81, (1959), 2353-2359.
3. C. 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. C. 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. F. A. L. Anet, R. F. W. Bader and Anne-Marie Van der Auwera, "Chemical Evidence for a Triplet Ground State for Methylene", Journal of the American Chemical Society, 82, (1960), 3217-3218.
6. R. F. W. Bader, "The Use of the Hellmann-Feynman Theorem to Calculate Molecular Energies", Canadian Journal of Chemistry, 38, (1960), 2117-2127.
7. R. F. W. Bader, "An Interpretation of Potential Interaction Constants in Terms of Low-Lying Excited States", Molecular Physics, 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", Journal of the American Chemical Society, 83, (1961), 1945-1950.
9. C. G. Swain, R. F. W. Bader, R. M. Esteve, Jr., and R. N. Griffin, "Use ofSubstituent Effects on Isotope Effects to Distinguish Between Proton and Hydride Transfers, Part II, Mechanism of Decarboxylation of beta-Keto Acids in Benzene", Journal of the American Chemical Society, 83, (1961), 1951-1955.
10. R. F. W. Bader and A. N. Bourns, "A Kinetic Isotope Effect Study of the Tschugaeff Reaction", Canadian Journal of Chemistry, 39, (1961), 348-358.
11. R. F. W. Bader and G. A. Jones, "The Hellmann-Feynman Theorem and Chemical Binding", Canadian Journal of Chemistry, 39, (1961), 1253-1265.
12. R. F. W. Bader and A. D. Westland, "The Electronic Spectra of MoCl5 and NbCl5", Canadian Journal of Chemistry, 39, (1961), 2306-2315.
13. R. F. Bader, "Vibrationally Induced Perturbations in Molecular Electron Distributions", Canadian Journal of Chemistry, 40, (1962), 1164-1175.
14. R. F. W. Bader, "On the Evaluation of Certain Two- and Three-Centre Integrals Occurring in Electrostatic Calculations", Canadian Journal of Chemistry, 40, (1962), 2140-2145.
15. R. F. W. Bader and G. A. Jones, "The Electron Density Distributions in Hydride Molecules, I, The Water Molecule", Canadian Journal of Chemistry, 41, (1963), 586-606.
16. R. F. W. Bader and G. A. Jones, "The Electron Density Distribution in Hydride Molecules, II, The Ammonia Molecule", Journal of Chemical Physics, 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", Canadian Journal of Chemistry, 41, (1963), 2251-2264.
18. R. F. W. Bader, "The Forces Operative in Homonuclear Diatomic Molecules", Canadian Journal of Chemistry, 41, (1963), 2303-2308.
19. R. F. W. Bader, "A Model for the Hydrogen Bond and Proton Transfer Reactions", Canadian Journal of Chemistry, 42, (1964), 1822-1834.
20. R. F. W. Bader, "Binding Regions in Polyatomic Molecules and Electron Density Distributions", Journal of the American Chemical Society, 86, (1964), 5070-5075.
21. R. F. W. Bader and J. I. Generosa, "The Chemistry of Singlet and Triplet Methylene", Canadian Journal of Chemistry, 43, (1965), 1631-1644.
22. R. F. W. Bader and W. Henneker, "The Ionic Bond", Journal of the American Chemical Society, 87, (1965), 3063-3068.
23. R. F. W. Bader and K. P. Huang, "Jahn-Teller Effect in the Vibrational Spectra of Pentachlorides", Journal of Chemical Physics, 43, (1965), 3760-3761.
24. R. F. W. Bader and W. H. Henneker, "The Nature of the Chemical Bond in LiHand HF", Journal of the American Chemical Society, 88, (1966), 280-285.
25. R. F. W. Bader and H. J. T. Preston, "A Critique of Pauli Repulsive Forcesand Molecular Geometry", Canadian Journal of Chemistry, 44, (1966), 1131-1145.
26. R. F. W. Bader, W. H. Henneker and P. E. Cade, "Molecular Charge Distributions and Chemical Binding", Journal of Chemical Physics, 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", Journal of Chemical Physics, 47, (1967), 3381-3402.
28. R. F. W. Bader and A. K. Chandra, "A View of Bond Formation in Terms of Molecular Charge Distributions", Canadian Journal of Chemistry, 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", Journal of Chemical Physics, 49, (1968), 1653- 1665.
30. R. F. W. Bader and A. D. Bandrauk, "Relaxation of the Molecular Charge Distribution and the Vibrational Force Constant", Journal of Chemical Physics, 49, (1968), 1666-1675.
31. R. F. W. Bader and H. J. T. Preston, "The Kinetic Energy of Molecular Charge Distributions and Molecular Stability", International Journal of Quantum Chemistry, 3, (1969), 327-347.
32. R. F. W. Bader, I. Keaveny and G. Runtz, "Polarizations of Atomic and Molecular Charge Distributions", Canadian Journal of Chemistry, 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", Journal of Chemical Physics, 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", Canadian Journal of Chemistry, 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", Theoretica Chimica Acta, 17, (1970), 384-395.
36. R. F. W. Bader and R. A. Gangi, "The Lowest Singlet and Triplet Potential Surfaces of H2O", Chemical Physic Letters, 6, (1970), 312-316.
37. R. F. W. Bader and P. M. Beddall, "The Spatial Partitioning and Transferability of Molecular Energies", Chemical Physical Letters, 8, (1971), 29-36.
38. R. F. W. Bader, O. A. Novaro and V. Beltran-Lopez, "Non-Additivity of Intermolecular Forces in He3 Within the SCF LCAO MO Approximation", Chemical Physical Letters, 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", Journal of the American Chemical Society, 93, (1971), 1831-1839.
40. P. E. Cade, R. F. W. Bader and J. Pelletier, "Molecular Charge Distributions and Chemical Binding. V. Molecular Excitation, Ionization andElectron Attachment", Journal of Chemical Physics, 54, (1971), 3517-3533.
41. R. F. W. Bader, P. M. Beddall, and P. E. Cade "Partitioning and Characterization of Molecular Charge Distributions", Journal of American Chemical Society, 93, (1971), 3095-3107.
42. A. J. Duke and R. F. W. Bader, "A Hartree-Fock SCF Calculation of the Activation Energies for Two SN2 Reactions", Chemical Physics Letters, 10, (1971), 631-635.
43. R. A. Gangi and R. F. W. Bader, "Theoretical Confirmation of the Stabilityof the H3O Radical", Chemical Physics Letters, 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", Journal of Chemical Physics, 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", Journal of Chemical Physics, 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", Journal of Chemical Physics, 58, (1973), 557-566.
47. R. F. W. Bader and P. M. Beddall, "Virial Partitioning of Charge Distributions and Properties of Diatomic Hydrides", Journal of the American Chemical Society, 95, (1973), 305-315.
48. R. F. W. Bader, A. J. Duke and R. R. Messer, "Intepretation of the Charge and Energy Changes in Two Nucleophilic Displacement Reactions", Journal of the American Chemical Society, 95, (1973), 7715-7721.
49. R. Daudel, R. F. W. Bader, M. E. Stephens and D. S. Borrett, "The Electron Pair in Chemistry", Canadian Journal of Chemistry, 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", Canadian Journal of Chemistry, 52, (1974), 2268-2282.
51. R. F. W. Bader and M. E. Stephens, "Fluctuation and Correlation of Electrons in Molecular Systems", Chemical Physics Letters, 26, (1974),445-449.
52. S. Srebrenik and R. F. W. Bader, "Sufficient Conditions for Fragment and Regional Virial Theorems", Journal of Chemical Physics, 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.), Israel Academy of Sciences and Humanities, 6, (1974), 99-111.
54. R. F. W. Bader, "Molecular Fragments or Chemical Bonds?", Accounts of Chemical Research, 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.), M.T.P. International Series of Science, Theoretical Chemistry. Butterworths, 1975, II, 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.), Localization and Delocalization of Quantum Chemistry. Holland: Reidel Publishers, 1975, I, 15-38.
58. R. F. W. Bader and G. R. Runtz, "Virial Partitioning of Polyatomic Systems", Molecular Physics, 30, (1975), 117-128.
59. G. R. Runtz and R. F. W. Bader, "Virial Partitioning of BH3
and BF3 and
Their Lewis Adducts", Molecular Physics, 30, (1975), 129-146.
60. R. F. W. Bader and M. E. Stephens, "Spatial Localization of the Electronic Pair and Number Distributions in Molecules", Journal of the American Chemical Society, 97, (1975), 7391-7399.
61. S. Srebrenik and R. F. W. Bader, "Towards the Development of the Quantum Mechanics of a Subspace", Journal of Chemical Physics, 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. Cyclo- addition Reaction", Canadian Journal of Chemistry, 55, (1977), 2755-2772.
63. G. R. Runtz, R. F. W. Bader and R. R. Messer, "Definition of Bond Paths and Bond Directions in Terms of the Molecular Charge Distribution", Canadian Journal of Chemistry, 55, (1977), 3040-3045.
64. S. Srebrenik, R. F. W. Bader and T. T. Nguyen-Dang, "Subspace Quantum Mechanics and the Variation Principle", Journal of Chemical Physics, 68, (1978), 3667-3679.
65. R. F. W. Bader, S. Srebrenik and T. T. Nguyen-Dang, "Subspace Quantum Dynamics and the Quantum Action Principle", Journal of Chemical Physics, 68, (1978), 3680-3691.
66. Y. Tal and R. F. W. Bader, "Studies of the Energy Density Functional Approach. I. Kinetic Energy", International Journal of Quantum Chemistry, 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", Journal of the American Chemical Society, 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", Journal of Chemical Physics, 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", Physical Review A, 21, (1980), 1-11.
70. R. F. W. Bader, Y. Tal, S. G. Anderson and T. T. Nguyen-Dang, "Quantum Topology: Theory of Molecular Structure and Its Change", Israel Journal of Chemistry, 19, (1980), 8-29.
71. R. F. W. Bader, "Quantum Topology of Molecular Charge Distributions. III. The Mechanics of an Atom in a Molecule", Journal of Chemical Physics, 73, (1980), 2871-2883.
72. N. H. March and R. F. W. Bader, "Relation Between Chemical Ionization Potentials in Atoms", Physical Letters, 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", Journal of Chemical Physics, 74, (1981), 5162-5167.
74. R. F. W. Bader and T. T. Nguyen-Dang, "Quantum Theory of Atoms in Molecules -- Dalton Revisited", Advances in Quantum Chemistry, 14, (1981), 63-124.
75. F. W. Biegler-König, T. T. Nguyen-Dang, Y. Tal, R. F. W. Bader and A. J. Duke, "Calculation of the Average Properties of Atoms in Molecules", Journal of Physics B: Atomic and Molecular Physics, 14, (1981), 2739-2751.
76. R. F. W. Bader, T. T. Nguyen-Dang and Y. Tal, "A Topological Theory of Molecular Structure", Reports on Progress in Physics, 44, (1981), 893-948.
77. R. F. W. Bader, "The Nature of Chemical Binding", in B. M. Deb (ed.), The Force Concept in Chemistry. New York: Van Nostrand Reinhold Co., 1981, pp. 39-136.
78. Y. Tal, L. J. Bartolotti and R. F. W. Bader, "Universal Scaling Relations for Free and Bonded Atoms", Journal of Chemical Physics, 76, (1982), 463-467.
79. R. F. W. Bader, Ting-Hua Tang, Y. Tal and F. W. Biegler-König, "Molecular Structure and Its Change: Hydrocarbons", Journal of the American Chemical Society, 104, (1982), 940-945.
80. R. F. W. Bader, Ting-Hua Tang, Y. Tal and F. W. Biegler-König, "Properties of Atoms and Bonds in Hydrocarbon Molecules", Journal of the American Chemical Society, 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-König, R. F. W. Bader and T.-H. Tang, "Calculation of the Average Properties of Atoms in Molecules. II", Journal of Computational Chemistry, 3, (1982), 317-328.
83. T. T. Nguyen-Dang, R. F. W. Bader and H. Essén, "Some Properties of the Langrange Multiplier in Density Functional Theory", International Journal of Quantum Chemistry, 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", Journal of the American Chemical Society, 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", Journal of the American Chemical Society, 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. U.S.A.: Elsevier Scientific Publishing, 1983,40-56.
87. R. F. W. Bader and H. Essén, "The Characterization of Atomic Interactions", Journal of Chemical Physics, 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", Journal of the American Chemical Society, 106, (1984), 1594-1605.
89. R. F. W. Bader and H. Essén, "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. London: Plenum Press, 1984, 129-144.
90. R. F. W. Bader, "Atoms in Molecules", Accounts of Chemical Research, 18, (1985), 9-15.
91. Ting-Hua Tang, R. F. W. Bader and P. J. MacDougall, "Structure and Bonding in Sulfur-Nitrogen Compounds", Inorganic Chemistry, 24, (1985), 2047-2053.
92. R.F.W. Bader and P.J. MacDougall, "Toward a Theory of Chemical Reactivity Based on the Charge Density", Journal of the American Chemical Society, 107, (1985), 6788-6795.
93. R.F.W. Bader, "Properties of Atoms and Bonds in Carbocations", Canadian Journal of Chemistry, 64, (1986), 1036-1045.
94. P.J. MacDougall and R.F.W. Bader, "Atomic Properties and Reactivity of Carbenes", Canadian Journal of Chemistry, 64, (1986), 1496-1508.
95. R.F.W. Bader, "Reply to Comments of Li and Parr on Bader's Definition of an Atom", Journal of Chemical Physics, 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. Dordricht, Holland: D. Reidel Publishing Co. 1987, 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", Journal of the American Chemical Society, 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", Journal of the American Chemical Society, 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 Molecules: Dipole Moments and Transferability of Properties", Journal of Chemical Physics, 87, (1987), 1142-1152.
101. 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", Chemical Physics Letters, 141, (1987) 380-385.
102. R.F.W. Bader, M.T. Carroll, J.R. Cheeseman and C. Chang, "Properties of Atoms in Molecules: Atomic Volumes", Journal of the American Chemical Society, 109, (1987) 7968-7979.
103. J.R. Cheeseman, M.T. Carroll and R.F.W. Bader, "The Mechanics of Hydrogen Bond Formation in Conjugated Systems", Chemical Physics Letters, 143, (1988) 450-458.
104. R.F.W. Bader, "From Schrödinger to Atoms in Molecules", Journal of Pure and Applied Chemistry, 60, (1988) 145-155.
105. 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", Molecular Physics, 63, (1988) 387-405.
106. C. Gatti, P.J. MacDougall and R.F.W. Bader, "Effect of Electron Correlation on the Topological Properties of Molecular Charge Distributions", Journal of Chemical Physics, 88, (1988) 3792-3804.
107. T. Slee, A. Larouche and R.F.W. Bader, "Properties of Atoms in Molecules:Dipole Moments and Substituent Effects in Ethyl and Carbonyl Compounds", Journal of Physical Chemistry, 92, (1988) 6219-6227.
108. R.F.W. Bader and P. Becker, "Transferability of Atomic Properties and the Theorem of Hohenberg and Kohn", Chemical Physics Letters, 148, (1988) 452-458.
109. 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", Molecular Physics, 65, (1988) 695-722.
110. R.F.W. Bader, R.J. Gillespie and P.J. MacDougall, "A Physical Basis for the VSEPR Model of Molecular Geometry", Journal of the American Chemical Society, 110, (1988) 7329-7336.
111. R.F.W. Bader, "The Physical Basis of the Lewis Electron Pair Model", in Molecules in Physics, Chemistry and Biology, J. Maruani Ed., Vol.III, pp 73-92,Kluwer Academic Publishers, 1989.
112. R.F.W. Bader and C. Chang, "Properties of Atoms in Molecules: Electrophilic Aromatic Substitution", Journal of Physical Chemistry, 93, (1989) 2946-2956.
113. 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 HCN-NgF+, NgF+ and NgF2", Inorganic Chemistry, 28, (1989) 763-769.
114. 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 Molecular Structure and Energetics, J.F. Liebman and A. Greenberg, Eds., VCH Publishers Inc., Fla., 1989.
115. R.F.W. Bader and C. Chang "Properties of Atoms in Molecules: Energetics of Electrophilic Aromatic Substitution", Journal of Physical Chemistry, 93, (l989) 5095-5l07.
116. 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", Canadian Journal of Chemistry, 67, (l989) l842-l846.
117. R.F.W. Bader, "Atoms in Molecules in External Fields", Journal of Chemical Physics, 9l, (l989) 6989-700l.
118. R. F. W. Bader, J. R. Cheeseman, K. E. Laidig, C. Breneman and K. B. Wiberg, "Origin of Rotation and Inversion Barriers", Journal of the American Chemical Society, 112, (1990) 6530-6536.
119. K. E. Laidig and R. F. W. Bader, "Properties of Atoms in Molecules: Atomic Polarizabilities", Journal of Chemical Physics, 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", Journal of Cluster Science, 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". Chinese Journal of Chemistry, 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", Chemical Reviews, 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, Journal of the American Chemical Society, 113, (1991) 6312-6313.
126. R. F. W. Bader and K. E. Laidig, "The Prediction and Calculation of Properties of Atoms in Molecules", Journal of Molecular Structure (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., 1992, pp 1-77.
128. R. F. W. Bader, P. Popelier and C. Chang, "Similarity and Complementarity in Chemistry", Journal of Molecular Structure (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", Canadian Journal of Chemistry 70, (1992), 657-676
130. C. Chang and R. F. W. Bader, "Theoretical Construction of a Polypeptide", Journal of Physical Chemistry 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", Molecular Physics 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", Chemical Physics Letters 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, Journal of Chemical Physics, 96, (1992), 3447-3451.
134. R. F. W. Bader and P. F. Zou, An Atomic Population as the Expectation Value of a Quantum Observable, Chemical Physics Letters 191, (1992), 54-58.
135. T. Slee and R. F. W. Bader, Properties of Atoms in Molecules: Protonation at Carbonyl Oxygen, Journal of Molecular Structure (Theochem) 255, (1992), 173-188.
136. T. A. Keith and R. F. W. Bader, Calculation of Magnetic Response Properties Using Atoms in Molecules, Chemical Physics Letters 194, (1992), 1-8.
137. P. F. Zou and R. F. W. Bader, Variational Principle and Path Integrals for Atoms in Molecules, International Journal of Quantum Chemistry, 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+, Journal of Molecular Structure (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, Journal of Physical Chemistry, 96, (1992), 7604-7616.
140. R. F. W. Bader and P. L. A. Popelier, Atomic Theorems, International Journal of Quantum Chemistry, 45, (1993), 189-207.
141. T.A Keith and R.F.W. Bader, "Calculation of Magnetic Response Properties Using a Continueous Set of Gauge Transformations", Chemical Physics Letters, 210, (1993) 223-231.
142. T.A. Keith and R.F.W. Bader, "Topological Analysis of Magnetically Induced Molecular Current Distributions", Journal of Chemical Physics, 99, (1993) 3669-3682.
143. R.F.W. Bader and T.A. Keith, "Properties of Atoms in Molecules: Magnetic Susceptibilities", Journal of Chemical Physics, 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", Journal of Physical Chemistry, 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 Sci. 406, (1993), 313-349.
146. R.F.W. Bader, "Why Define Atoms in Real Space?", International Journal of Quantum Chemistry, 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", Angewandte Chemie, International Edition, Engl. 33, (1994) 620 - 631. German version: Angewandte Chemie, 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", Inorganic Chemistry, 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", Journal of Physical Chemistry, 98, (1994) 4473-4481.
150. R.F.W. Bader, "Principle of Stationary Action and The Definition of a Proper Open System", Physical Review 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 Crystallographica A50, (1994) 714-725.
152. R.F.W. Bader, Topology of Electron Density and Open Quantum Systems, In "Density Functional theory", Eds. E.K.U. Gross and R.M. Dreizler, NATO ASI series, Series B: Physics 337, (1995), 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 Crystallographica A51, (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", Inorganic Chemistry, 34, (1995), 2407 - 2414.
155. R.F.W. Bader, "Chemistry and the Near-Sighted Nature of the One-Electron Density Matrix", International Journal of Quantum Chemistry, 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", International Journal of Quantum Chemistry, 57, (1996), 183-198.
157. T.A. Keith and R.F.W. Bader, "Properties of Atoms In Molecules: Nuclear Magnetic Shielding", Canadian Journal of Chemistry, 74, 185-200 (1996).
158. A. Aray and R.F.W. Bader, "Requirements For Activation Of Surface Oxygen Atoms In MgO Using the Laplacian Of The Electron Density", Surface Science, 351, 233-249 (1996).
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, Inorganic Chemistry, 35, 3954-3963 (1996).
160. R.F.W. Bader, A. Streitwieser, A. Neuhaus, K.E. Laidig and P. Speers, "Electron Delocalization And The Fermi Hole", Journal of the American Chemical Society, 118, 4959-4965 (1996).
161. R.G.A. Bone and R.F.W. Bader, "Identifying and Analysing Intermolecular Bonding Interactions In van dar Waals Molecules, Journal of Physical Chemistry, 100, 10892-10911 (1996).
162. R.F.W. Bader, S. Johnson, T.-H. Tang and P.L.A. Popelier, "The Electron Pair", Journal of Physical Chemistry, 100, 15398-15415 (1996).
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", International Journal of Quantum Chemistry, 60, 373-379 (1996).
164. R. F. W. Bader and M. A. Austen, "Properties Of Atoms In Molecules: Atoms Under Pressure", Journal of Chemical Physics, 107, 4271 - 4285 (1997).
165. R. F. W. Bader and J. A. Platts, "Characterization Of An F-Centre In An Alkali Halide Crystal", Journal of Chemical Physics, 107, 8545 - 8553 (1997).
166. R. F. W. Bader and C. Gatti, "A Green's Function For The Density", Chemical Physics Letters, 287, 233 - 238 (1998).
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", Journal of Physical Chemistry A, 102, 3407 - 3414 (1998).
168. R. F. W. Bader, R. J. Gillespie and F. J. Martin, "Core Distortions in Metal Atoms And The Use Of Effective Core Potentials", Chemical Physics Letters, 290, 488-494 (1998).
169. R. F. W. Bader and F. J. Martin, "Interdeterminancy of Basin and Surface Properties of an Open System", Canadian Journal of Chemistry, 76, 284 - 291 (1998).
170. R. F. W. Bader, "A Bond Path - A Universal Indicator of Bonded Interactions", Journal of Physical Chemistry A, 102, 7314 - 7323 (1998).
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?", Canadian
Journal of Chemistry,
76, 973 - 988 (1998).
173. R. F. W. Bader, "Can There Be More Than A Single Definition Of An Atom In A Molecule", Canadian Journal of Chemistry, 77, 86 - 93 (1999).
174. X. Fradera, M. A. Austen and R.F.W. Bader "The Lewis Model &
Beyond", Journal of Physical Chemistry A 103, 304 - 314 (1999).
175. R. F. W. Bader and G. L. Heard, "The Mapping of the Conditional Pair
Density Onto The
Electron Density", Journal of Chemical Physics 111, 8789 -
8798 (1999).
176. R. F. W. Bader, "The Atomic Force Microscope As An Open System And
The Ehrenfest
Force", Physical Review B, 61, 7795 - 7802, 2000
177. J. Hernández-Trujillo and R. F. W. Bader, "Properties of Atoms in
Molecules: Atoms
Forming Molecules", Journal of Physical Chemistry A, 104,
1779 - 1794, 2000.
178. R. F. W. Bader, "Professor Gillespie - A Symbiotic Relationship",
Coordination
Chemistry Reviews, 197, 71 - 94, 2000.
179. R. F. W. Bader and D. Bayles, "Properties of Atoms in Molecules:
Group Additivity".Journal of Physical Chemistry A, 104, 5579
- 5589, 2000.
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 onGeometries,
Atomic and Bond Properties", Proteins: Structure, Function and Genetics,
40, 310 - 329, 2000.
181. R. F. W. Bader, D. Bayles and G. L. Heard, "Properties of Atoms in
Molecules: Transition Probabilities", Journal of Chemical Physics,
112, 10095 - 10105, 2000
182. R. F. W. Bader, "The Zero-Flux Surface and the Topological and Quantum
Definitions of an Atom in a Molecule", Theoretical Chemistry Accounts,
105, 276 - 283, 2001.
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", Theoretical Chemistry Accounts, 105, 365 - 373, 2001.
184. R. F. W. Bader and C. F. Matta, "Bonding to Titanium", Inorganic Chemistry, 40, 5603 -5611, 2001.
185. R. F. W. Bader and C. F. Matta, "Properties of Atoms in Crystals: Dielectric Polarization". Int. J. Quantum Chem. 85, 592 - 607, 2001.
186. J. Hernández-Trujillo and R. F. W. Bader, "Properties of Atoms in Molecules: Construction of One-Density Matrix From Functional Group Densities", Journal of Chemical Physics, 115,10595 - 10607, 2001.
187. R. F. W. Bader, "A Comment on ‘Some Fundamental Problems with Zero FluxPartitioning of Electron Densities’", Theoretical Chemistry Accounts, 107, 381 - 382, 2002.
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: Structure, Function and Genetics, 48, 519 - 538, 2002.
189. C. F. Matta, J. Hernández-Trujillo and R. F. W. Bader, "Proton Spin-Spin
Coupling and Electron Delocalisation", Journal of Physical Chemistry
A, 106, 7369 - 7375, 2002.
190. R. F. W. Bader, "Dielectric Polarisation: A problem in the Physics
of an Open System",Molecular Physics, 100, 3333 -3344, 2002.
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, Eds. P. Carloni and F. Alber, Wiley-VCH, Weinheim, Germany, Chapter
7, 201
– 231, 2003.
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:
Structure, Function
and Genetics, 52, 360 – 399, 2003.
193. C. F. Matta, J. Hernández-Trujillo, T.-H. Tang and R. F. W. Bader, "Hydrogen-Hydrogen Bonding: A Stabilizing Interaction in Molecules and Crystals", Chemistry – A European Journal, 9, 1940 – 1951, 2003.
194. R. F. W. Bader, “Quantum Mechanics Or Orbitals?”, International Journal
of Quantum
Chemistry, 94, 173 – 177, 2003.
195. F. Cortés-Guzmán and R. F.
W. Bader, “Transferability Of Group Energies And
Satisfaction Of The Virial Theorem”, Chemical Physics Letters, 379, 183 – 192,
2003.
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,Eds, N. I. Gidopoulos and S. Wilson, Kluer Academic
Publishers, Netherlands, 185 – 193, 2003.
197. F. Cortés-Guzmán
and R. F. W. Bader, “Rôle Of Functional Groups In Linear Regression
Analysis Of Molecular Properties”, Journal of Physical Organic Chemistry, 17,
95 – 99,
2004.
198. R. F. W. Bader and C. F. Matta, “Atomic Populations are Measurable
Quantum Expectation
Values: A Rebuttal of Criticisms of QTAIM Charges”, Journal of Physical Chemistry
A,
109, 8385 – 8394, 2004.
199. R. F. W. Bader, C. F. Matta and F. Cortés-Guzmán,
“Where to Draw the Line in Defining a
Molecular Structure”, Organometallics, 23, 6253 – 6263, 2004.
200. F. Cortés-Guzmán
and R. F. W. Bader, “Complementarity of QTAIM and MO Theory in
the Study of Bonding in Donor-Acceptor Complexes”, Coordination Chemistry Reviews
249, 633 - 662, 2005.
201. R. F. W. Bader and D.-C. Fang, “Properties of Atoms
in Molecules: Caged Atoms and the
Ehrenfest Force”, Journal of Chemical Theory and Computation, 1, 403 – 414,
2005.
202. R. F. W. Bader, “Quantum Mechanical Basis for Conceptual Chemistry”,
Monatschefte
für
Chemie, 136, 819 – 854, 2005.
203. R. F. W. Bader, “Topology of the Positive
Definite Kinetic Energy Density and its Physical
Consequences”, Lecture Series on Computer and Computational Sciences, 4,
1230 – 1233,
2005.
204. R. F. W. Bader, “Pauli Repulsions Exist Only in the Eye of the Beholder”, Chemistry - A
European Journal , 12, 2896 – 2901, 2006.
205. C. F. Matta and R. F. W. Bader, “An Experimentalists Reply to “What is an Atom in a
Molecule”, Journal of Physical Chemistry A, 110, 6365 - 6371, 2006.
206. R. F. W. Bader, “Comment on: Revisiting the Variational Nature of the Quantum Theory of
Atoms in Molecules”, Chemical Physics Letters, 426, 226 - 228, 2006.
207. R. F. W. Bader, “Comment on the Comparative Use of the Electron Density and its
Laplacian”, Chemistry – A European Journal, 12, 7769 – 7772, 2006.
208. J. Hernández-Trujillo and F. Cortés-Guzmán, D.-C. Fang and R. F. W. Bader, “Forces in
Molecules”, Faraday Discussions, 135, 79 – 95, 2007.
209. R. F. W. Bader, J. Hernández-Trujillo and F. Cortés-Guzmán, “Chemical Bonding: From
Lewis to Atoms in Molecules”, Journal of Computational Chemistry, 28, 4 – 14, 2007.
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,; Eds. C. F. Matta and R. boyd, Wiley-VCH, Weinheim, Germany, 2007, pp. 37 – 59.
211. R. F. W. Bader, “Everyman’s Derivation of the Theory of Atoms in Molecules”, Journal of
Physical Chemistry A, 111,7966 – 7972, 2007.
212. R.F.W. Bader, "Nearsightedness of Electronic Matter as Seen by a Physicist and a Chemist", Journal of Physical Chemistry A, 112, 13717-13728, 2008.
213. E. Brown, R. F. W. Bader and N. Werstiuk, "QTAIM Study of the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene", Journal of Physical Chemistry A, 113, 3254-3265, 2009.
214. J. I. Rodriguez, R. F. W. Bader, P. W. Ayers, C. Michel, A. W. Gotz and C. Bo, "A High Performance Grid-Based Algorithm For Computing QTAIM Properties", Chemical Physics Letters, 472, 149-152, 2009.
215. R. F. W. Bader, "Confined Atoms Treated as Open Quantum Systems", Advances in Quantum Chemistry, 57, 285-318, 2009.
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, Ed. C. F. Matta, Wiley-VCH, Weinheim, Germany, 2009, pp. 337-364.
217. H. W. Gao, R. F. W. Bader and Fernando Cortes-Guzman, "Energy Additivity in Branched and Cyclic Hydrocarbons", Canadian Journal of Chemistry, 28, 1583-1592, 2009.
218. R. F. W. Bader, "Bond Paths Are Not Chemical Bonds", Journal of Physical Chemistry A, 113, 10391-10396, 2009.
219. R. F. W. Bader, "The Density in Density Functional Theory", THEOCHEM, 943, 2-18, 2010.
220. Richard F. W. Bader, "Definition of Molecular Structure: By Choice or by Appeal to Observation", Journal of Physical Chemistry A, 114, 7431-7444, 2010.
221. Richard F. W. Bader, "On the non-existence of parallel universes in chemistry", Foundations of Chemistry, 13, 11-37, 2011.
222. Richard F. W. Bader, "Worlds Apart in Chemistry: A Personal Tribute to J. C. Slater", Journal of Physical Chemistry A, 115, 12667-12676, 2011.
223. Richard F. W. Bader, "Autobiography of Richard F.W. Bader", Journal of Physical Chemistry A, 115, 12432-12435, 2011.
224. Richard F. W. Bader and Cherif F. Matta, "Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems", Foundations of Chemistry, 2012.
Last Updated: July 3, 2012