Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems

List of publications of Richard F.W. Bader. J. Phys. Chem. A 115, 12438–12444 (2011a)

Richard F.W. Bader Festschrift. J. Phys. Chem. A 115(45), 12427–13209 (2011b)

Bader, R.F.W.: Atoms in Molecules: A Quantum Theory. Oxford University Press, Oxford (1990)

Bader, R.F.W.: Principle of stationary action and the definition of a proper open system. Phys. Rev. B 49, 13348–13356 (1994)

Bader, R.F.W.: 1997 Polanyi Award Lecture: Why are there atoms in chemistry? Can. J. Chem. 76, 973–988 (1998a)

Bader, R.F.W.: A bond path: a universal indicator of bonded interactions. J. Phys. Chem. A 102, 7314–7323 (1998b)

Bader, R.F.W.: The atomic force microscope as an open system and the Ehrenfest force. Phys. Rev. B 61, 7795–7802 (2000)

Bader, R.F.W.: Dielectric polarization: a problem in the physics of an open system. Mol. Phys. 100, 3333–3344 (2002)

Bader, R.F.W.: Letter to the editor: quantum mechanics, or orbitals? Int. J. Quantum Chem. 94, 173–177 (2003)

Bader, R.F.W.: Everyman’s derivation of the theory of atoms in molecules. J. Phys. Chem. A 111, 7966–7972 (2007)

Bader, R.F.W.: Bond paths are not chemical bonds. J. Phys. Chem. A 113, 10391–10396 (2009)

Bader, R.F.W.: Autobiography of Richard F. W. Bader. J. Phys. Chem. A 115, 12432–12435 (2011a)

Bader, R.F.W.: Worlds apart in chemistry: a personal tribute to J. C. Slater. J. Phys. Chem. A 115, 12667–12676 (2011b)

Bader, R.F.W., Austen, M.A.: Properties of atoms in molecules: atoms under pressure. J. Chem. Phys. 107, 4271–4285 (1997)

Bader, R.F.W., Bayles, D.: Properties of atoms in molecules: group additivity. J. Phys. Chem. A 104, 5579–5589 (2000)

Bader, R.F.W., Bayles, D., Heard, G.L.: Properties of atoms in molecules: transition probabilities. J. Chem. Phys. 112, 10095–10105 (2000)

Bader, R.F.W., Becker, P.: Transferability of atomic properties and the theorem of Hohenberg and Kohn. Chem. Phys. Lett. 148, 452–458 (1988)

Bader, R.F.W., Beddall, P.M.: Virial field relationship for molecular charge distributions and the spatial partitioning of molecular properties. J. Chem. Phys. 56, 3320–3328 (1972)

Bader, R.F.W., Carroll, M.T., Cheeseman, J.R., Chang, C.: Properties of atoms in molecules: atomic volumes. J. Am. Chem. Soc. 109, 7968–7979 (1987a)

Bader, R.F.W., Cortés-Guzmán, F.: The virial field and transferability in DNA base-pairing (Chapter 10)”. In: Matta, C.F. (ed.) Quantum Biochemistry: Electronic Structure and Biological Activity (Volume 1), pp. 337–364. Wiley, Weinheim (2010)

Bader, R.F.W., Gillespie, R.J., MacDougall, P.J.: A physical basis for the VSEPR model of molecular geometry. J. Am. Chem. Soc. 110, 7329–7336 (1988)

Bader, R.F.W., Gough, K.M., Laidig, K.E., Keith, T.A.: Properties of atoms in molecules: Additivity and transferability of group polarizabilities. Mol. Phys. 75, 1167–1189 (1992)

Bader, R.F.W., Keith, T.A.: Properties of atoms in molecules: magnetic susceptibilities. J. Chem. Phys. 99, 3683–3693 (1993)

Bader, R.F.W., Larouche, A., Gatti, C., Carroll, M.T., MacDougall, P.J., Wiberg, K.B.: Properties of atoms in molecules: dipole moments and transferability of properties. J. Chem. Phys. 87, 1142–1152 (1987b)

Bader, R.F.W., Martín, F.J.: Interdeterminancy of basin and surface properties of an open system. Can. J. Chem. 76, 284–291 (1998)

Bader, R.F.W., Matta, C.F.: Properties of atoms in crystals: dielectric polarization. Int. J. Quantum Chem. 85, 592–607 (2001)

Bader, R.F.W., Matta, C.F.: Atomic charges are measurable quantum expectation values: a rebuttal of criticisms of QTAIM charges. J. Phys. Chem. A 108, 8385–8394 (2004)

Bader, R.F.W., Popelier, P.L.A., Keith, T.A.: Theoretical definition of a functional group and the molecular orbital paradigm. Angew. Chem. Int. Ed. Engl. 33, 620–631 (1994)

Bader, R.F.W., Stephens, M.E.: Spatial localization of the electronic pair and number distributions in molecules. J. Am. Chem. Soc. 97, 7391–7399 (1975)

Bader, R.F.W., Streitwieser, A., Neuhaus, A., Laidig, K.E., Speers, P.: Electron delocalization and the Fermi hole. J. Am. Chem. Soc. 118, 4959–4965 (1996)

Benson, S.W., Cruickshank, F.R., Golden, D.M., Haugen, G.R., O’Neal, H.E., Rodgers, A.S., Shaw, R., Walsh, R.: Additivity rules for the estimation of thermochemical properties. Chem. Rev. 69, 279–324 (1969)

Biegler-König, F.W.: Calculation of atomic integration data. J. Comput. Chem. 21, 1040–1048 (2000)

Biegler-König, F.W., Bader, R.F.W., Tang, T.-H.: Calculation of the average properties of atoms in molecules. II. J. Comput. Chem. 13, 317–328 (1982)

Biegler-König, F.W., Schönbohm, J., Bayles, D.: AIM2000—a program to analyze and visualize atoms in molecules. J. Comput. Chem. 22, 545–559 (2001)

Binnig, G., Quate, C.F., Gerber, Ch.: Atomic force microscope. Phys. Rev. Lett. 56, 930–933 (1986)

Cioslowski, J.: A new population analysis based on atomic polar tensors. J. Am. Chem. Soc. 111, 8333–8336 (1989)

Cohen, N., Benson, S.W.: The thermochemistry of alkenes and cycloalkanes, chap 6. In: Patai, S., Rappoport, Z. (eds.) The Chemistry of Alkanes and Cycloalkanes, pp. 215–287. Wiley, New York (1992)

Cohen, N., Benson, S.W.: Estimation of heats of formation of organic compounds by additivity methods. Chem. Rev. 93, 2419–2438 (1993)

Coppens, P.: X-ray Charge Densities and Chemical Bonding. Oxford University Press, Inc., New York (1997)

Coulson, C.A.: Valence, 2nd edn. Oxford University Press, New York (1961)

Ehrenfest, P.: Bemerkung über die angenäherte gültigkeit der klassischen mechanik innerhalb der quantenmechanik. Z. Phys. 45, 455–457 (1927)

Feynman, R.P.: The space-time formulation of nonrelativistic quantum mechanics. Rev. Mod. Phys. 20, 367–387 (1948)

Feynman, R.P., Leighton, R.B., Sands, M.: The Feynman Lectures on Physics, vol. II. Addison-Wesley Publishing Co., Inc, Reading (1964)

Fradera, X., Austen, M.A., Bader, R.F.W.: The Lewis model and beyond. J. Phys. Chem. A 103, 304–314 (1999)

Gillespie, R.J.: Molecular geometry. Van Nostrand Reinhold, London (1972)

Gillespie, R.J., Bytheway, I., DeWitte, R.S., Bader, R.F.W.: Trigonal bipyramidal and related molecules of the main group elements: investigation of apparent exceptions to the VSEPR model through the analysis of the laplacian of the electron density. Inorg. Chem. 33, 2115–2121 (1994)

Gillespie, R.J., Bytheway, I., Tang, T.-H., Bader, R.F.W.: 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, 3954–3963 (1996)

Gillespie, R.J., Hargittai, I.: The VSEPR Model of Molecular Geometry. Allyn and Bacon, Boston (1991)

Haaland, A., Helgaker, T.U., Ruud, K., Shorokhov, D.J.: Should gaseous BF3 and SiF4 be described as ionic compounds? J. Chem. Edu. 77, 1076 (2000)

Hansma, P.K., Elings, V.B., Marti, O., Bracker, C.E.: Scanning tunneling microscopy and atomic force microscopy: application to biology and technology. Science 242, 209–216 (1988)

Jensen, F.: Introduction to Computational Chemistry. Wiley, New York (1999)

Keith, T.A.: AIMALL (Version 11.05.16, Professional) (2011). [email protected]

Keith, T.A., Bader, R.F.W.: Calculation of magnetic response properties using a continuous set of gauge transformations. Chem. Phys. Lett. 210, 223–231 (1993a)

Keith, T.A., Bader, R.F.W.: Topological analysis of magnetically induced molecular current distributions. J. Chem. Phys. 99, 3669–3682 (1993b)

Koritsanszky, T.S., Coppens, P.: Chemical applications of X-ray charge-density analysis. Chem. Rev. 101, 1583–1628 (2001)

Kosov, D.S., Popelier, P.L.A.: Atomic partitioning of molecular electrostatic potentials. J. Phys. Chem. A 104, 7339–7345 (2000a)

Kosov, D.S., Popelier, P.L.A.: Convergence of the multipole expansion for electrostatic potentials of finite topological atoms. J. Chem. Phys. 113, 3969–3974 (2000b)

Laidig, K.E.: The atomic basis of the molecular quadrupole moments of benzene and hexafluorobenzene. Chem. Phys. Lett. 185, 483–489 (1991)

Libit, L., Hoffmann, R.: Detailed orbital theory of substituent effects. Charge transfer, polarization, and the methyl group. J. Am. Chem. Soc. 96, 1370–1383 (1974)

Luana, V., Costales, A., Pendas, A.M.: Ions in crystals: the topology of the electron density in ionic materials. 2. The cubic alkali halide perovskites. Phys. Rev. B 55, 4285–4297 (1997)

Löwdin, P.-O.: Scaling problem, virial theorem, and connected relations in quantum mechanics. J. Mol. Spectr. 3, 46–66 (1959)

Magnoli, D.E., Murdoch, J.R.: Obtaining self-consistent wave functions which satisfy the virial theorem. Int. J. Quant. Chem. 22, 1249–1262 (1982)

Matta, C.F., Arabi, A.A.: Electron-density descriptors as predictors in quantitative structure activity/property relationships and drug design. Future Med. Chem. 3, 969–994 (2011)

Matta, C.F., Bader, R.F.W.: An experimentalist’s reply to “What is an atom in a molecule?”. J. Phys. Chem. A 110, 6365–6371 (2006)

Matta, C.F., Boyd, R.J.: The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design. Wiley, Weinheim (2007)

Matta, C.F., Gillespie, R.J.: Understanding and interpreting electron density distributions. J. Chem. Educ. 79, 1141–1152 (2002)

Matta, C.F., Hernández-Trujillo, J., Bader, R.F.W.: Proton spin-spin coupling and electron delocalisation. J. Phys. Chem. A 106, 7369–7375 (2002)

Matta, C.F., Massa, L., Keith, T.: Richard F. W. Bader: a true pioneer. J. Phys. Chem. A 115, 12427–12431 (2011)

Pascal, P., Gallais, F., Labarre, J.-F.: Sur la susceptibilité diamagnétique des carbures éthyléniques et acétyléniques. Compte Rend. Acad. Sci. 252, 2644–2649 (1961)

Popelier, P.L.A.: MORPHY, a program for an automatic atoms in molecules analysis. Comp. Phys. Comm. 93, 212–240 (1996)

Popelier, P.L.A., Joubert, L., Kosov, D.S.: Convergence of the electrostatic interaction based on topological atoms. J. Phys. Chem. A 105, 8254–8261 (2001)

Runtz, G.R., Bader, R.F.W., Messer, R.R.: Definition of bond paths and bond directions in terms of the molecular charge distribution. Can. J. Chem. 55, 3040–3045 (1977)

Russell, B.: A History of Western Philosophy, p. 165. Simon and Schuster, New York (1945)

Schrödinger, E.: Quantisierung als eigenwertproblem. Ann. D. Phys. 81, 109–139 (1926)

Schrödinger, E.: Collected Papers on Wave Mechanics together with Four Lectures on Wave Mechanics, Third (Augmented), English edn. American Mathematical Society, Chelsea Publishing, Providence (1982)

Schwinger, J.: The theory of quantized fields. I. Phys. Rev. 82, 914–927 (1951)

Spackman, M.A.: Charge densities from X-ray diffraction data. R. Soc. Chem. Ann. Rep. Sect. C 94, 177–207 (1998)

Stefanov, B.B., Cioslowski, J.: Variability of shapes and properties of atoms in molecules: a case study of the carbonyl oxygen. Can. J. Chem. 74, 1263–1270 (1996)

Tsirelson, V.G., Ozerov, R.P.: Electron Density and Bonding in Crystals: Principles, Theory and X-ray Diffraction Experiments in Solid State Physics and Chemistry. Institute of Physics Publishing, New York (1996)