The formulation and use of density functional theory. (English)
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In:
Journal of Molecular Structure: THEOCHEM
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166
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51-58
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1988
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ISSN:
- Article (Journal) / Electronic Resource
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Title:The formulation and use of density functional theory.
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Contributors:Keller, Jaime ( author )
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Published in:Journal of Molecular Structure: THEOCHEM ; 166 ; 51-58
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Publisher:
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Publication date:1988-01-01
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Size:8 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 166
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Potential energy hypersurface determination for non-rigid molecules. II. Single, double internal rotation, and wagging vibration modesSmeyers, Y.G. / Bellido, M.N. / Niño, A. et al. | 1988
- 11
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A topological characterization for simple molecular surfacesArteca, Gustavo A. / Mezey, Paul G. et al. | 1988
- 17
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Resonances in atomic and molecular systems: Some simple approachesLefebvre, R. et al. | 1988
- 33
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From atom to cosmosJulg, A. et al. | 1988
- 39
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The Kohn-Sham formalism: A critique and an extensionLudeña, Eduardo V. et al. | 1988
- 51
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The formulation and use of density functional theory.Keller, Jaime et al. | 1988
- 59
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Double many-body expansion of molecular potential energy functions and the role of long-range forces in the rates of chemical reactionsVarandas, A.J.C. et al. | 1988
- 75
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An alternative method to assess the quality of hartree-fock-roothaan wave functionsMenendez, M.I. / Lopez, R. / Sordo, T.L. / Sordo, J.A. et al. | 1988
- 81
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Natural orbitals in the CIPSI algorithmBerthier, G. / Daoudi, A. / Flament, J.P. et al. | 1988
- 87
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Use of a matricial form of the T.D.H.F. Equations for the calculation of the hyperpolarisability tensor of a particular modelSmet, F. / Van Groenendael, A. et al. | 1988
- 97
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Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2OBerthier, G. / Flament, J.P. / Rerat, M. et al. | 1988
- 103
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Spin-orbit coupling calculations using finite perturbation theoryFaiez, R. / Lopez, M.F.Ruiz et al. | 1988
- 109
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Full finite perturbation calculations of NMR screening constants and higher order effectsBoucekkine, A. / Boucekkine-Yaker, G. / Achour, M.Nait / Berthier, G. et al. | 1988
- 113
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A pairing theorem for localized molecular orbitalsPaniagua, J.C. / Moyano, A. et al. | 1988
- 119
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A variable-β procedure for the calculation of resonance integrals in annulenes through a non-linear formulation of the Hueckel modelMarañon, Julio / Grinberg, Horacio et al. | 1988
- 125
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CHIMISTE: A quantum chemistry computer programMartins Costa, M.T.C. / Rinaldi, D. / Rivail, J.L. et al. | 1988
- 129
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Computer modelling of protein structuresFraga, S. / Hodges, R.S. / Parker, J.M.R. / San-Fabian, E. / Bunge, A.Vivier et al. | 1988
- 135
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The use of “ab initio” net charges to improve Fraga's atom-atom pair potential for molecular associationTorrens, Francisco / Sánchez-de-Merás, Alfredo-Manuel / Sánchez-Marín, José et al. | 1988
- 141
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Determination of charge densities in molecules containing third period elements. Some critical remarks.Smeyers, Y.G. / Randez, J.J. / Randez, F.J. / Haro-Ruiz, M.D. / Hernandez-Laguna, A. et al. | 1988
- 147
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Ionization potentials of CH3I: Ab-initio calculations including spin-orbit coupling.Tadjeddine, M. / Flament, J.P. / Teichteil, C. et al. | 1988
- 153
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Theoretical computation of the electronic affinity of the BO and BO2 molecules.Mota, Fernando / Novoa, Juan J. / Ramirez, Ana Carmen et al. | 1988
- 159
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Approximate relativistic effect on Hartree-Fock type methodsDelgado-Barrio, G. / Fernandez-Rico, J. / Verade, A. et al. | 1988
- 163
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Core polarization corrections on the relativistic core effective potentials formalismPacios, L.Fernandez / Nuñez, M.Fernandez / Calzada, P.C.Gomez et al. | 1988
- 169
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Analysis of the spatial electronic correlation introduced by the omega approach in an atomic system. Application to berylliumSmeyers, Yves G. / Delgado-Barrio, G. / Doreste-Suarez, L. / Martin-Gonzalez, J.M. / Ruiz-Egea, E. et al. | 1988
- 173
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Analysis of the omega function for a molecular system. Application to lithium hydrideDoreste-Suarez, L. / Martin-Gonzalez, J.M. / Smeyers, Y.G. / Delgado-Barrio, G. et al. | 1988
- 181
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Electronic potentials of alkali hydridesPardo, A. / Camacho, J.J. / Poyato, J.M.L. / Martín, E. / Reyman, D. et al. | 1988
- 187
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A realistic HFACE potential function for Kr2 (X1Σg +) from spectroscopic and thermophysical dataBrandão, J. / Da Silva, J.Dias / Varandas, A.J.C. et al. | 1988
- 193
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Comparison of correlation effects from CI calculations including polarization or eccentric basis functions: BH, CH+, BeH− as test casesBoucekkine-Yaker, G. / Boucekkine, A. / Flament, J.P. / Berthier, G. et al. | 1988
- 199
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A reduced basis approach to valence only molecular calculations. Applications to CaO and ScO moleculesPolezzo, S. / Fantucci, P. et al. | 1988
- 209
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A study of simple ionic crystals by a cluster-model approach. Application to the NaF.Recio, J.M. / Pueyo, L. et al. | 1988
- 215
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The perturbed-ion model: A novel approach to the study of crystalline effects on atoms and ions. Application to the NaF.Luaña, V. / Pueyo, L. et al. | 1988
- 221
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Comparison of the electronic and geometric structure of Li and Na clusters. An ab initio quantum chemical studyBonačić-Koutecký, V. / Fantucci, P. / Koutecký, J. et al. | 1988
- 229
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Theoretical calculation of the lower electronic states of the (MnF6)5− ionVan Der Maelen, J.F. / Bermejo, M. / Pueyo, L. et al. | 1988
- 235
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Electronic structure of closed-shell hexafluoridesBermejo, M. / Luaña, V. / Recio, J.M. / Pueyo, L. et al. | 1988
- 241
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Theoretical calculation of the electronic structure of the (FeF6)3− ionFernández, V.M.García / Rodrigo, G.Fernández / Pueyo, L. et al. | 1988
- 247
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Structure and analysis of the binding energy of the CuCO+ complex: An ab initio studyMorgantini, Pierre-Yves / Weber, Jacques et al. | 1988
- 253
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Uncertainty in the intramolecular vibrational energy distributionFernández Núñez, M. / Martin Reviejo, M. et al. | 1988
- 257
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Vibrational-rotational energy levels of diatomic molecules from the hill determinant methodEstrin, D.A. / Fernandez, F.M. / Castro, E.A. et al. | 1988
- 261
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Internal rotation in molecules with two asymmetric rotors. The symmetry of the HamiltonianGḿez, P. / Fernández, M. / Pacios, L.Fernández et al. | 1988
- 267
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Rotational barriers of some CH2X radicalar compoundsPeeters, D. / Leroy, G. / Matagne, M. et al. | 1988
- 279
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Determination of force constants for the conformational analysis of heteroatomic compoundsRuiz-Pastrana, M. / Hernando, J.M. / Velasco, E. et al. | 1988
- 283
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An ab initio quantum chemical study of the formaldimine-water-formic acid systemBadilescu, I.I. / Sandorfy, C. / Mijoule, C. et al. | 1988
- 289
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An ab initio and semiempirical approach to the reaction of zinc hydride with formaldehydeOrsini, F. / Pelizzoni, F. / Shillady, D.D. / Vallarino, L.M. et al. | 1988
- 293
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Theoretical study of the stability of species ABH3(ALi…Ne)Forcada, M.L. / Moscardó, F. / San-Fabián, E. et al. | 1988
- 301
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A theoretical study of the addition of atomic boron to water.Alberti, Margarida / Sayós, Ramón / González, Miguel / Bofill, Josep / Aguilar, Antonio et al. | 1988
- 307
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Construction of theoretical potentials in van der waals systems. An alternative to the polarization—function counterpoise method.Martin, M.A. / Tolosa, S. / Aguilar, M.A. / Del Valle, F.J.Olivares et al. | 1988
- 313
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Solute-solvent interactions. Adaptation of the cavity size as a function of the basis setAguilar, M.A. / Martin, M.A. / Tolosa, S. / Del Valle, F.J.Olivares et al. | 1988
- 319
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Electrostatical solvent effect and acidities of aliphatic alcohols in DMSO solutionRguini, N. / Rinaldi, D. / Rivail, J.L. et al. | 1988
- 325
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Energy levels and dynamics of vibrational predissociation of NeCl2: Approximate quantum mechanical calculations.Villarreal, P. / Delgado-Barrio, G. / Campos-Martinez, J. / Roncero, O. et al. | 1988
- 335
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Thermal rate coefficients for the 18O+16O2→18O16O+16O reaction based on a single-valued DMBE potential energy surface for ground-state ozonePais, A.A.C.C. / Varandas, A.J.C. et al. | 1988
- 339
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SCF calculations of excited vibrational energy levels for normal modesHidalgo, A. / Zuñiga, J. / Requena, A. et al. | 1988
- 345
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Perturbative multi-step adiabatic treatment for energy levels of multidimensional coupled systemsFrances, J.M. / Zuñiga, J. / Hidalgo, A. / Requena, A. et al. | 1988
- 351
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Variational HEG calculation of vibration rotation transition moments for diatomic molecules.Zuñiga, J. / Mateo, F.G. / Hidalgo, A. / Requena, A. et al. | 1988
- 357
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Perturbed Morse expansion for triatomic moleculesZúñiga, J. / Bastida, A. / Hidalgo, A. / Requena, A. et al. | 1988
- 363
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Theoretical study of Na★ (3p) charge cloud orientation in Na + He collisions.Salas, P. / Courbin, C. / Wahnon, P. et al. | 1988
- 369
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Photodetachment cross section of analytically tractable systems: The extended asymptotic model revisitedArrighini, G.P. / Guidotti, C. / Durante, N. et al. | 1988
- 375
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Monte Carlo and theoretical study of aqueous solutions of ethanolAlagonao, G. / Tani, A. et al. | 1988
- 385
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Monte Carlo simulation studies of the solvation of ions. 2. Glycine zwitterionAlagona, G. / Ghio, C. / Kollman, P.A. et al. | 1988
- 393
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Monte Carlo evaluation of TST rate constants of elementary processesVilaseca, Eudald et al. | 1988
- 397
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Overlap integrals and memory in stationary perturbation iterative processes for the study of pure liquidsSesé, Luis M. / Fernandez, Manuel et al. | 1988
- 403
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A preliminary hyperspherical study of the collinear C + HF → CH + F reaction on an “ab initio” potential energy surfaceGimenez, X. / Lucas, J.M. / Aguilar, A. et al. | 1988
- 409
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A theoretical study of the reaction of Fe+ (6D) with H2Sodupe, M. / Prenafeta, A. / Lluch, J.M. / Oliva, A. / Bertrán, J. et al. | 1988
- 415
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Acidity and basicity of azoles: Solvent effectsCatalan, J. / Sanchez-Cabezudo, M. / de Paz, J.L.G. / Elguero, J. et al. | 1988
- 421
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Electronic aspects of the hydride transfer mechanism. III. Ab-initio analytical gradient studies of the cyclopropenyl-cation/LiH with 4-31G and 3-21+G basis sets.Tapia, O. / Andres, J. / Aullo, J.M. / Cardenas, R. et al. | 1988
- 431
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Thermal rearrangements of the homotropylium cation: An MO investigation of some relevant stationary points on the potential energy surfaceBarzaghi, Mario / Gatti, Carlo et al. | 1988
- 439
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Protonation of acetamidoxime: An ab initio molecular orbital studyLa Manna, G. / Cignitti, M. / Notaro, C.E. et al. | 1988
- 445
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Thermolysis of 3-chloro-3-methyldiazirine. A semiempirical approachCases, F. / Mora, F. / Pérez, J.M. et al. | 1988
- 449
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2-R-2-oxo-1,3,2-dioxaphosphorinan - II - electronic structure of the ground state and acido-basic properties.Maouche, Y. / Brianso, M.C. / Maouche, B. et al. | 1988
- 457
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The electronic structure and spectra of 3,6-dipyridyl-s-tetrazinesBossa, M. / Morpurgo, G.O. / Nota, P. et al. | 1988
- 463
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A theoretical study of the electronic spectra of some N-substitued-1,8-naphthalimide.Pardo, A. / Campanario, J. / Poyato, J.M.L. / Camacho, J.J. / Reyman, D. / Martin, E. et al. | 1988
- 469
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The conformation of the OH group in the 3,7 dimethyl - 3,7 diazabicyclo [3.3.1] nonan -9- ol moleculeNuñez, M.Fernandez / Pacios, L.Fernandez / Sueiro, F. / Galvez, E. et al. | 1988
- 475
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Theoretical study of the conformations of cis carbene-acetylene transition metal complexesMaouche, B. / Jean, Y. / Volatron, F. / Eisenstein, O. et al. | 1988
- 481
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Mo studies on β-lactams.- I. On the structure and reactivity of azetidin-2-one with split-valence basis sets.Sedano, E. / Ugalde, J.M. / Cossío, F.P. / Palomo, C. et al. | 1988
- 487
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CNDO energies and stability of hydrogen-bonded selfassociated purine and oxipurine dimers.Leo, T. / Escolar, D. et al. | 1988
- 493
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Quantum chemical study of electronic structure and receptor binding in opiates.Gomez-Jeria, J.S. / Sotomayor, P. et al. | 1988
- 499
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The chiral moleculeLaforgue, A. et al. | 1988
- 505
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Author index| 1988
- 507
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Subject index| 1988
- xi
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EditorialSmeyers, YvesG. et al. | 1988