Publicacions en col·laboració amb investigadors/es de Universidad Autónoma de Madrid (34)

2021

  1. Accurate atomic momentum integrals and Compton profiles

    Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 54, Núm. 2

2020

  1. On the Role of Entropy in the Stabilization of α-Helices

    Journal of Chemical Information and Modeling, Vol. 60, Núm. 12, pp. 6523-6531

2007

  1. Influence of electronic correlation in monoelectronic density in p-space

    Theoretical Chemistry Accounts, Vol. 118, Núm. 3, pp. 723-732

2003

  1. DFT study of the electronic structure and Jahn-Teller effect of tetrabromomethane cation

    International Journal of Quantum Chemistry, Vol. 91, Núm. 3 SPEC, pp. 414-417

  2. Theoretical study of low-lying electronic states of BP molecule

    Chemical Physics Letters, Vol. 381, Núm. 5-6, pp. 720-724

2000

  1. An ab initio multireference doubles excitation configuration interaction study of low-lying electronic states of Cd2 using Slater-type orbitals

    Theoretical Chemistry Accounts, Vol. 104, Núm. 3-4, pp. 189-194

  2. Double- and triple-zeta Slater-type basis sets with common exponents

    Theoretical Chemistry Accounts, Vol. 104, Núm. 2, pp. 167-171

1999

  1. Exponential-type basis functions: Single- and double-zeta B function basis sets for the ground states of neutral atoms from Z = 2 TO Z = 36

    Atomic Data and Nuclear Data Tables, Vol. 72, Núm. 1, pp. 57-99

1998

  1. Approaching periodic systems by a self-consistent embedding of a finite cluster

    Chemical Physics Letters, Vol. 283, Núm. 1-2, pp. 77-85

  2. Coupled cluster treatments of periodic systems from strongly localized reference functions: 1-D and 2-D spin and electron lattices

    International Journal of Quantum Chemistry, Vol. 67, Núm. 2, pp. 115-132

  3. Determination of momentum expectation values for polyatomic molecules

    Computer Physics Communications, Vol. 109, Núm. 1, pp. 34-46

  4. Double-zeta Slater-type basis sets with noninteger principal quantum numbers and common exponents

    Chemical Physics Letters, Vol. 283, Núm. 1-2, pp. 97-101

  5. Study of infinite polyacetylene from a Heisenberg Hamiltonian: Dimerization and lowest excitation energies

    Chemical Physics Letters, Vol. 294, Núm. 1-3, pp. 49-55

  6. The influence of basis sets in the calculations of momentum expectation values for diatomic molecules

    Journal of Molecular Structure: THEOCHEM, Vol. 426, Núm. 1-3, pp. 35-45

1997

  1. Ab initio configuration interaction calculations of ground state and lower excited states of Zn2 using optimized Slater-type wavefunctions

    Journal of the Chemical Society - Faraday Transactions, Vol. 93, Núm. 1, pp. 29-32

  2. Density functional calculations on Jahn-Teller effect of tetrachloromethane cation

    International Journal of Quantum Chemistry, Vol. 61, Núm. 3, pp. 533-540

  3. Two-center p-space integrals: Diatomic molecular moments

    Journal of Mathematical Chemistry, Vol. 21, Núm. 2, pp. 211-222

1996

  1. Bond alternation of polyacetylene as a spin-Peierls distortion

    Chemical Physics Letters, Vol. 255, Núm. 4-6, pp. 238-243

  2. Single-exponent Slater function expansions for lithium to neon atoms

    Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 29, Núm. 22, pp. 5273-5282

1995

  1. Ab initio study of electronic structure and Jahn-Teller effect of tetrachloromethane cation

    Journal of Physical Chemistry, Vol. 99, Núm. 32, pp. 12135-12140