International Journal of Quantum Chemistry

Pisani C and R Dovesi 1980. Exact-Exchange Hartree-Fock Calculations for Periodic Systems. I. Illustration of the Method. International Journal of Quantum Chemistry XVII 501-516. [Pg.181]

TIte NCC water model. (After Corongiu G 1992. Molecular Dynamics Simulation fir Liquid Water Using risable and Flexible Potential. International Journal of Quantum Chemistry 42 1209-1235.)... [Pg.238]

Czerminski R and R Elber 1990. Self-A voiding Walk Between 2 Fixed-Points as a Tool to Calculate Reaction Paths in Large Molecular Systems. International Journal of Quantum Chemistry 824 167-186. [Pg.315]

Carbo R, L Leyda and M Arnau 1980. An Electron Density Measure of the Similarity Between Tw Compounds. International Journal of Quantum Chemistry 17 1185-1189. [Pg.737]

Hodgkin E E and W G Richards 1987. Molecular Similarity Based on Electrostatic Potential and Electri Field. International Journal of Quantum Chemistry. Quantum Biology Symposia 14 105-110. [Pg.739]

The final paper in this collection is very recent and appeared in the International Journal of Quantum Chemistry where articles on Madelung s rule have previously been published. It was in this journal that its founder Per Olov Lowdin first drew attention to the fact that the rule had not yet been derived from quantum mechanics.24 More recently Allen and Knight published what they claimed provided just such a long-awaited derivation.25... [Pg.11]

P.-0. Lowdin, Some Comments on the Periodic System of the Elements, International Journal of Quantum Chemistry, (Symposium) 11 IS, 331-334, 1969. [Pg.11]

L. C. Allen, E. T. Knight, The Lowdin Challenge, International Journal of Quantum Chemistry, 90 80-88, 2000. [Pg.11]

Lowdin, P-O. 1969. Some comments on the periodic system of elements. International Journal of Quantum Chemistry. Symposium 3 331-334. [Pg.42]

Kais, S, Sung, S.M., Herschbach, D.R., Large-Z and -N Dependence of Atomic Energies of the Large-Dimension Limit, International Journal of Quantum Chemistry, 1994 49 657-674. [Pg.109]

International Journal of Quantum Chemistry, Vol 109, 959-971 (2009) 2008 Wiley Periodicals, Inc. [Pg.131]

There have been a number of attempts to meet the "Lowdin challenge," as it has been called. Allen and Knight published an explanation in the International Journal of Quantum Chemistry, which has turned out to be rather problematic as I have recently argued [25-27], In addition, Ostrovsky has published an account in which he claims to explain the n + ( rule, but this account is far from transparent, or convincing, at least to this author [28],... [Pg.136]

Schwerdtfeger, P. (1991) Relativistic and Electron Correlation Contributions in Atomic and Molecular Properties. Benchmark Calculations on Au and Au2. Chemical Physics Letters, 183, 457 163. Neogrady, P., Kello, V., Urban, M. and Sadlej, A.J. (1997) Ionization Potentials and Electron Affinities of Cu, Ag, and Au Electron Correlation and Relativistic Effects. International Journal of Quantum Chemistry, 63, 557-565. [Pg.221]

Pitzer, R.M. and Winter, N.W (1991) Electronic-Structure Methods for Heavy-Atom Molecules. International Journal of Quantum Chemistry, 40, 773-780. [Pg.227]

Suzumura, T., Nakajima, T. and Hirao, K. (1999) Ground-state properties of MH, MCI, and M2 (M—Cu, Ag, and Au) calculated by a scalar relativistic density functional theory International Journal of Quantum Chemistry, 75, lVJ-1. ... [Pg.229]

Kello, V. and Sadlej, A.J. (1998) Picture change and calculations of expectation values in approximate relativistic theories. International Journal of Quantum Chemistry, 68, 159—174. [Pg.230]

Pempointner, M., Schwerdtfeger, P. and Hess, B.A. (2000) Accurate electric field gradients for the coinage metal chlorides using the PCNQM method. International Journal of Quantum Chemistry, 76, 371-384. [Pg.230]

Liap, M.-S., Lu, X. and Zhang, Q.-F. (1998) Cyanide adsorbed on coinage metal electrodes A relativistic density functional investigation. International Journal of Quantum Chemistry, 67, 175-185. [Pg.235]

Kryachko, E.S. and Remade, F. (2007) The magic gold cluster Au2o- International Journal of Quantum Chemistry, 107, 2922-2934. [Pg.240]

As we ourselves kept plugging along, the quantum chemical community largely was negative about DFT, even antagonistic. Their house journal International Journal of Quantum Chemistry, in 1980, published a pointed criticism of it [3] There seems to be a misguided belief that a one-particle density can determine the exact N-body ground state. In 1982, Mel Levy and John Perdew replied with a... [Pg.3]

Jens Oddershede is, a member of the advisory editorial boards of Advances in Quantum Chemistry and Theoretical Chemistry Accounts, and has served on the boards of Theoretica Chemica Acta and The International Journal of Quantum Chemistry. [Pg.2]

Reduced Density Matrices Conference, Universite de Moncton, New Bmnswick, June 1977. Sponsored by National Research Council of Canada Queen s University. Co-organizers A. J. Coleman, R. M. Erdahl, and V. H. Smith, Jr. Proceedings A. J. Coleman, R. M. Erdahl, and V. H. Smith, Jr., editors. Proceedings of the Reduced Density Matrix Conference at Moncton, New Brunswick, International Journal of Quantum Chemistry 13 (1978), 204 pp. [Pg.13]

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