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Results: 1-13 |
Results: 13
Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction
Authors: Poater, J Sola, M Duran, M Fradera, X
Citation: J. Poater et al., Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction, J PHYS CH A, 105(25), 2001, pp. 6249-6257
New insights in chemical reactivity by means of electron pairing analysis
Authors: Poater, J Sola, M Duran, M Fradera, X
Citation: J. Poater et al., New insights in chemical reactivity by means of electron pairing analysis, J PHYS CH A, 105(10), 2001, pp. 2052-2063
Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin - art. no. 044501
Authors: Valderrama, E Fradera, X Ugalde, JM
Citation: E. Valderrama et al., Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin - art. no. 044501, PHYS REV A, 6404(4), 2001, pp. 4501
Electron-electron counterbalance density for molecules: Exchange and correlation effects
Authors: Valderrama, E Fradera, X Ugalde, JM
Citation: E. Valderrama et al., Electron-electron counterbalance density for molecules: Exchange and correlation effects, J CHEM PHYS, 115(5), 2001, pp. 1987-1994
Interpretation of molecular intracule and extracule density distributions in terms of valence bond structures: Two-electron systems and processes
Authors: Fradera, X Duran, M Mestres, J
Citation: X. Fradera et al., Interpretation of molecular intracule and extracule density distributions in terms of valence bond structures: Two-electron systems and processes, J PHYS CH A, 104(36), 2000, pp. 8445-8454
Charge-density concentration and electron-electron coalescence density in atoms and molecules - art. no. 034502
Authors: Fradera, X Duran, M Valderrama, E Ugalde, JM
Citation: X. Fradera et al., Charge-density concentration and electron-electron coalescence density in atoms and molecules - art. no. 034502, PHYS REV A, 6203(3), 2000, pp. 4502
Similarity-driven flexible ligand docking
Authors: Fradera, X Knegtel, RMA Mestres, J
Citation: X. Fradera et al., Similarity-driven flexible ligand docking, PROTEINS, 40(4), 2000, pp. 623-636
Atomic transferability within the exchange-correlation density
Authors: Fradera, X Duran, M Mestres, J
Citation: X. Fradera et al., Atomic transferability within the exchange-correlation density, J COMPUT CH, 21(15), 2000, pp. 1361-1374
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
Authors: Fradera, X Duran, M Mestres, J
Citation: X. Fradera et al., The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions, J CHEM PHYS, 113(7), 2000, pp. 2530-2543
Effect of basis set superposition error on the electron density of molecular complexes
Authors: Salvador, P Fradera, X Duran, M
Citation: P. Salvador et al., Effect of basis set superposition error on the electron density of molecular complexes, J CHEM PHYS, 112(23), 2000, pp. 10106-10115
Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3o, and CH4/CH3- systems: on the electronic nature of the hydrogen (H-, H-o, H+) being transferred. II. Analysis of electron-pair interactionsfrom intracule and extracule densities
Authors: Fradera, X Duran, M Mestres, J
Citation: X. Fradera et al., Comparative electronic analysis between hydrogen transfers in the CH4/CH3+, CH4/CH3o, and CH4/CH3- systems: on the electronic nature of the hydrogen (H-, H-o, H+) being transferred. II. Analysis of electron-pair interactionsfrom intracule and extracule densities, CAN J CHEM, 78(3), 2000, pp. 328-337
The Lewis model and beyond
Authors: Fradera, X Austen, MA Bader, RFW
Citation: X. Fradera et al., The Lewis model and beyond, J PHYS CH A, 103(2), 1999, pp. 304-314
The topological features of the intracule density of the uniform electron gas
Authors: Fradera, X Sarasola, C Ugalde, JM Boyd, RJ
Citation: X. Fradera et al., The topological features of the intracule density of the uniform electron gas, CHEM P LETT, 304(5-6), 1999, pp. 393-398
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