Publications

Edited Book:

• Recent Advances in Computational Chemistry: Molecular Integrals over Slater Orbitals. Eds. Telhat Özdogan and Maria Belen Ruiz, Transworld Research Network, Kerala, India, 2008. ISBN: 978-81-7895-370-0. (book cover)

Publications:

• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. IV. An improved algorithm for three-electron kinetic energy integrals. M.B. Ruiz, J. Math. Chem. 54, 1083-1109 (2016); arXiv: 1207.7294v3 [physics.atom-ph] (2015).

• Singlet and triplet bound state spectra in the four-electron Be-like atomic systems. M.B. Ruiz, F. Latorre and A.M. Frolov, Adv. Quantum Chem.: Electron Correlation in Molecules – ab initio beyond Gaussian Quantum Chemistry Volume 73, 119-138 (2016); arXiv: 1311.2440v4 [physics.atom-ph] (2015).

• Hylleraas-Configuration interaction on the 1 1S ground state of helium atom. M.B. Ruiz, J. Coord. Chem. 68, Issue 17-18, 3340-3361 (2015); arXiv: 1207.7284v3 [physics.atom-ph] (2015).

• Bound state spectra and properties of the doublet states in three-electron atomic systems. A.M. Frolov, M.B. Ruiz and D.M. Wardlaw, Chem. Phys. Lett. 608, 191-200 (2014); arXiv: 1403.7945v4 [physics.atom-ph] (2014).

• Bound state spectrum of the triplet states in the Be atom. A.M. Frolov and M.B. Ruiz, Chem. Phys. Lett. 595-596, 197-202 (2014); arXiv: 1310.2657v5 [physics.atom-ph] (2013).

• Accurate CI and Hylleraas-CI wave functions for the atomic effect in the whole-atom-nuclear ß- decay of the Li atom. M.B. Ruiz, Mol. Phys. 112, 1174-1188 (2014); arXiv: 1305.5696v2 [physics.atom-ph] (2013).

• Hylleraas-configuration-interaction analysis of the low-lying states in the three-electron Li atom and Be+ ion. M.B. Ruiz, J.T. Margraf and A.M. Frolov, Phys. Rev. A 88, 012505 (2013); arXiv:1302.5572v4 [physics.atom-ph] (2013).

• On the ß- decay in the Li-8 and Li-9 atoms. M.B. Ruiz and M.B. Frolov, Adv. Quantum Chem.: Molecular Electronic Structure Theory Volume 67, 267-290 (2013); arXiv: 1207.6803v4 [physics.atom-ph] (2012).

• Evaluation of Hylleraas-CI atomic integrals. III. Two-electron kinetic energy integrals. M.B. Ruiz, J. Math. Chem. 49, 2457-2485 (2011).

• Progress in Hylleraas-CI calculations on boron atom. M.B. Ruiz, in Advances in the Theory of Quantum Systems in Chemistry and Physics, P.E. Hoggan et al. (eds.), Progress in Theoretical Chemistry and Physics 22, 105-119 (2011).

• Configuration Interaction calculations on the 2P ground state of boron atom and C+ using Slater orbitals. M.B. Ruiz, M. Rojas, G. Chicón, and P. Otto, Int. J. Quantum Chem. 111, 1921-1930 (2011).

• Atomic excitations during the nuclear β-decay in light atoms. A.M. Frolov and M.B. Ruiz, Phys. Rev. A 82, 042511 (2010); arXiv:1007.4674v1 [physics.atom-ph], (2010).

• Molecular Integrals over Slater-type orbitals. From pioneers to recent progress. P. E. Hoggan, M. B. Ruiz, and T. Özdogan, in “Quantum Frontiers of Atoms and Molecules”, pp. 63-90, Ed. Mihai V. Putz, Nova Science Publishers Inc., New York, (2010).

• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. II. Four-electron integrals. M.B. Ruiz, J. Math. Chem. 46, 1322-1355 (2009).

• Evaluation of Hylleraas-CI atomic integrals by integration over the coordinates of one electron. I. Three-electron integrals. M.B. Ruiz, J. Math. Chem. 46, 24-64 (2009).

• Fourier-Legendre expansion of the one-electron density-matrix of ground state two-electron atoms. S. Ragot and M. B. Ruiz, J. Chem. Phys. 129, 124117 (2008).

• Mathematical Techniques in Molecular Calculations using Slater Orbitals. M.B. Ruiz and K. Peuker, in “Recent Advances in Computational Chemistry, Molecular Integrals over Slater Orbitals”, pp. 99-144, Eds. T. Özdogan and M. B. Ruiz, Transworld Research Network, Kerala, India, 2008.

• Analytical evaluation of three-center nuclear-attraction integrals over s-Slater orbitals for asymmetrical conformations of the centers. K. Peuker and M. B. Ruiz, J. Math. Chem. 43, 701 (2008).

• Analytical expressions of exchange and three-center nuclear attraction integrals over 1s and 2s Slater orbitals with different exponents. M.B. Ruiz and K. Peuker, Chem. Phys. Lett. 412, 244-249 (2005).

• The Hamiltonian for molecules in interparticle coordinates. M.B. Ruiz and R. Schumann, Chem. Phys. Lett. 406, 1-9 (2005).

• Hylleraas method for many-electron atoms. I. The Hamiltonian. M. B. Ruiz, Int. J. Quantum Chem. 101, 261-273 (2005).

• Hylleraas method for many-electron atoms. II. Integrals over wave functions with one interelectronic coordinate. M. B. Ruiz, Int. J. Quantum Chem. 101, 246-260 (2005).

• Variational calculations on the 2P ground state of boron atom using hydrogenlike orbitals. M. B. Ruiz and M. Rojas, Computational Methods in Science and Technology 9 (1-2), 101-112 (2003).

• A partially projected wave function for radicals. M. B. Ruiz, J. Math. Chem. 24, 233-248 (1998).

• Aproximate methods of the calculation of effective energies in disordered chains. I. Comparative theoretical study of the energy properties of structural isomers of polypropilene. J. Ladik, A. Imamura, Y. Aoki, M. B. Ruiz y Ruiz and P. Otto, J. Mol. Struct. (Theochem) 491, 49 (1999).

• The multiconfiguration half-projected Hartree-Fock (MCHPHF) method and its application to low-lying singlet excited states of ketene, allene and benzene. P. Otto and M.B. Ruiz, J. Mol. Struct. (Theochem) 433, 131-139 (1998).

• The half-projected Hartree-Fock function for determining singlet excited states. Application to cyclobutanone and 3-cyclopenten-1-one. Y. G. Smeyers, M. B. Ruiz and P. Otto, J. Mol. Struct. (Theochem) 390, 91-99 (1997).

• The simplex method for geometry optimization in half-projected Hartree-Fock calculations of excited states. M. B. Ruiz, P. Otto and Y. G. Smeyers, J. Mol. Struct. (Theochem) 365, 151-165 (1996).

• An application of the half-projected Hartree-Fock model to the direct determination of the lowest singlet and triplet excited states of molecular systems. Y. G. Smeyers, P. Fernández-Serra and M. B. Ruiz, in Y. Ellinger and M. Defranceschi (eds.), Strategies and Applications in Quantum Chemistry, 175-188, Kluwer, Netherlands, 1996.

• Deriving gradient formulae for SCF methods by using Brillouin-type theorems. Gradient in the HPHF method. M. B. Ruiz and I. Mayer, Chem. Phys. Lett. 236, 217-228 (1995).

• A study of possible applications of the half-projected Hartree-Fock method for determining singlet excited states. M. B. Ruiz, P. Fernández-Serra and Y. G. Smeyers, Croatica Chemica Acta 67 (1), 73-83 (1994).

• A new implementation of the half-projected Hartree-Fock theory. O. Castano, Y.G. Smeyers and M. B. Ruiz, Anales de Física 90 (3), 145-151 (1994).

• The half-projected Hartree-Fock method: some new aspects. O. Castano, Y.G. Smeyers, M. B. Ruiz, A. Hernández-Laguna, V. Botella-Olcina and P. Fernández-Serra, J. Mol. Struct. (Theochem) 287, 55-61 (1993).

• Aplicación del modelo Hartree-Fock semiproyectado a la determinación del estado fundamental triplete y excitados singlete del metileno. M. B. Ruiz, P. Fernández-Serra and Y. G. Smeyers, Folia Chim. Teoret. Lat. XIX (2), 85-98, (1991).