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

http://dx.doi.org/10.1351/pac198860020145

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. <http://dx.doi.org/10.1002/jcc.23574>
  • Goli Mohammad, Shahbazian Shant: Toward the multi-component quantum theory of atoms in molecules: a variational derivation. Theor Chem Acc 2013, 132. <http://dx.doi.org/10.1007/s00214-013-1365-5>
  • 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. <http://dx.doi.org/10.1021/ct400630f>
  • Ro̸eggen Inge, Gao Bin: Perturbed atoms in molecules and solids: The PATMOS model. J. Chem. Phys. 2013, 139, 094104. <http://dx.doi.org/10.1063/1.4818577>
  • 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. <http://dx.doi.org/10.1002/jcc.23045>
  • Heidar Zadeh Farnaz, Shahbazian Shant: The quantum theory of atoms in positronic molecules: The subsystem variational procedure. Int J Quantum Chem 2011, 111, 1999. <http://dx.doi.org/10.1002/qua.22881>
  • 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. <http://dx.doi.org/10.1021/jp2049487>
  • 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. <http://dx.doi.org/10.1007/s00775-009-0560-2>
  • 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. <http://dx.doi.org/10.1063/1.2741263>
  • 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. <http://dx.doi.org/10.1016/j.cplett.2005.09.113>
  • Popelier P.L.A., Smith P.J.: QSAR models based on quantum topological molecular similarity. Eur J Med Chem 2006, 41, 862. <http://dx.doi.org/10.1016/j.ejmech.2006.03.004>
  • Smith P. J., Popelier P. L. A.: Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants. Org Biomol Chem 2005, 3, 3399. <http://dx.doi.org/10.1039/b507024d>
  • 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. <http://dx.doi.org/10.1016/S0166-1280(02)00008-8>
  • Pendás A. Martı́n: Stress, virial, and pressure in the theory of atoms in molecules. J Chem Phys 2002, 117, 965. <http://dx.doi.org/10.1063/1.1484385>
  • Vila Antonio, Mosquera Ricardo A.: Transferability in alkyl monoethers. II. Methyl and methylene fragments. J Chem Phys 2001, 115, 1264. <http://dx.doi.org/10.1063/1.1381406>
  • Graña Ana M., Mosquera Ricardo A.: Transferability in aldehydes and ketones. II. Alkyl chains. J Chem Phys 2000, 113, 1492. <http://dx.doi.org/10.1063/1.481966>
  • 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. <http://dx.doi.org/10.1016/S0301-0104(99)00045-2>
  • Graña Ana M., Mosquera Ricardo A.: The transferability of the carbonyl group in aldehydes and ketones. J Chem Phys 1999, 110, 6606. <http://dx.doi.org/10.1063/1.478568>
  • Goodman Lionel, Gu Hongbing: Flexing analysis of steric exchange repulsion accompanying ethane internal rotation. J Chem Phys 1998, 109, 72. <http://dx.doi.org/10.1063/1.476541>
  • Bader R. F. W., Popelier P. L. A.: Atomic theorems. Int J Quantum Chem 1993, 45, 189. <http://dx.doi.org/10.1002/qua.560450206>
  • 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. <http://dx.doi.org/10.1002/qua.560400202>
  • Agrafiotis Dimitris K., Tansy Brian, Streitwieser Andrew: PRODEN: A new program for calculating integrated projected populations. J Comput Chem 1990, 11, 1101. <http://dx.doi.org/10.1002/jcc.540110914>
  • Laidig Keith E., Bader Richard F. W.: Properties of atoms in molecules: Atomic polarizabilities. J Chem Phys 1990, 93, 7213. <http://dx.doi.org/10.1063/1.459444>
  • 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. <http://dx.doi.org/10.1002/jcc.540100113>
  • Bader Richard F. W.: Atoms in molecules in external fields. J Chem Phys 1989, 91, 6989. <http://dx.doi.org/10.1063/1.457315>