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Pure Appl. Chem., 1988, Vol. 60, No. 2, pp. 145-155

From Schrodinger to atoms in molecules

R. F. W. Bader

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  • Ferro-Costas David, Pérez-Juste Ignacio, Mosquera Ricardo A.: Electronegativity estimator built on QTAIM-based domains of the bond electron density. J. Comput. Chem. 2014, 35, 978. <>
  • Goli Mohammad, Shahbazian Shant: Toward the multi-component quantum theory of atoms in molecules: a variational derivation. Theor Chem Acc 2013, 132. <>
  • Ferro-Costas David, Mosquera Ricardo A.: Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect. J. Chem. Theory Comput. 2013, 9, 4816. <>
  • Ro̸eggen Inge, Gao Bin: Perturbed atoms in molecules and solids: The PATMOS model. J. Chem. Phys. 2013, 139, 094104. <>
  • Futera Zdeněk, Platts James A., Burda Jaroslav V.: Binding of piano-stool Ru(II) complexes to DNA; QM/MM study. J. Comput. Chem. 2012, 33, 2092. <>
  • Heidar Zadeh Farnaz, Shahbazian Shant: The quantum theory of atoms in positronic molecules: The subsystem variational procedure. Int J Quantum Chem 2011, 111, 1999. <>
  • Mutter Shaun T., Platts James A.: Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps. J Phys Chem A 2011, 115, 11293. <>
  • Gkionis Konstantinos, Platts James A.: QM/MM investigation into binding of square-planar platinum complexes to DNA fragments. J Biol Inorg Chem 2009, 14, 1165. <>
  • Otero Nicolás, Mandado Marcos, Mosquera Ricardo A.: Revisiting the calculation of condensed Fukui functions using the quantum theory of atoms in molecules. J Chem Phys 2007, 126, 234108. <>
  • Martín Pendás A., Blanco M.A., Francisco E.: Revisiting the variational nature of the quantum theory of atoms in molecules. chem phys letts 2006, 417, 16. <>
  • Popelier P.L.A., Smith P.J.: QSAR models based on quantum topological molecular similarity. Eur J Med Chem 2006, 41, 862. <>
  • Smith P. J., Popelier P. L. A.: Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants. Org Biomol Chem 2005, 3, 3399. <>
  • Barone Giampaolo, Duca Dario, Mandado Marcos, Gra��a Ana M, Mosquera Ricardo A, Tsipis Athanassios C., Sigalas Michael P.: Ab initio study of structure and energetics of species involved in the 2,4-dinitro-toluene hydrogenation on Pd catalysts. Journal of Molecular Structure: THEOCHEM 2002, 584, 211. <>
  • Pendás A. Martı́n: Stress, virial, and pressure in the theory of atoms in molecules. J Chem Phys 2002, 117, 965. <>
  • Vila Antonio, Mosquera Ricardo A.: Transferability in alkyl monoethers. II. Methyl and methylene fragments. J Chem Phys 2001, 115, 1264. <>
  • Graña Ana M., Mosquera Ricardo A.: Transferability in aldehydes and ketones. II. Alkyl chains. J Chem Phys 2000, 113, 1492. <>
  • Graña Ana M, Mosquera Ricardo A: Effect of protonation on the atomic and bond properties of the carbonyl group in aldehydes and ketones. Chemical Phys 1999, 243, 17. <>
  • Graña Ana M., Mosquera Ricardo A.: The transferability of the carbonyl group in aldehydes and ketones. J Chem Phys 1999, 110, 6606. <>
  • Goodman Lionel, Gu Hongbing: Flexing analysis of steric exchange repulsion accompanying ethane internal rotation. J Chem Phys 1998, 109, 72. <>
  • Bader R. F. W., Popelier P. L. A.: Atomic theorems. Int J Quantum Chem 1993, 45, 189. <>
  • Røeggen I.: Atoms and electron-pair bonds in a molecule: An approach within the context of extended geminal models. Int J Quantum Chem 1991, 40, 149. <>
  • Agrafiotis Dimitris K., Tansy Brian, Streitwieser Andrew: PRODEN: A new program for calculating integrated projected populations. J Comput Chem 1990, 11, 1101. <>
  • Laidig Keith E., Bader Richard F. W.: Properties of atoms in molecules: Atomic polarizabilities. J Chem Phys 1990, 93, 7213. <>
  • Glaser Rainer: The density integration approach to populations. A critical comparison of projection populations to populations defined by the theory of atoms in molecules. J Comput Chem 1989, 10, 118. <>
  • Bader Richard F. W.: Atoms in molecules in external fields. J Chem Phys 1989, 91, 6989. <>