Publicacións en colaboración con investigadores/as de Aarhus University (19)

2015

  1. Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities

    Molecular Physics, Vol. 113, Núm. 13-14, pp. 1786-1793

2014

  1. The Dalton quantum chemistry program system

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Núm. 3, pp. 269-284

2012

  1. New basis sets for the evaluation of the CO-Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

    Molecular Physics, Vol. 110, Núm. 19-20, pp. 2503-2512

2009

  1. The CO-Ne van der Waals complex: Ab initio intermolecular potential energy, interaction induced electric dipole moment and polarizability surfaces, and second virial coefficients

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 42, pp. 9871-9883

2008

  1. Theoretical pressure and dielectric second virial coefficients of CO-Ar

    Molecular Physics, Vol. 106, Núm. 7, pp. 881-892

2003

  1. Benzene-argon triplet intermolecular potential energy surface

    Journal of Chemical Physics, Vol. 119, Núm. 9, pp. 4762-4767

1999

  1. Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2

    Journal of Chemical Physics, Vol. 110, Núm. 2-12, pp. 2872-2882

  2. The effect of intermolecular interactions on the electric properties of helium and argon. I. Ab initio calculation of the interaction induced polarizability and hyperpolarizability in He2 and Ar2

    Journal of Chemical Physics, Vol. 111, Núm. 22, pp. 10099-10107

  3. The effect of intermolecular interactions on the electric properties of helium and argon. II. The dielectric, refractivity, Kerr, and hyperpolarizability second virial coefficients

    Journal of Chemical Physics, Vol. 111, Núm. 22, pp. 10108-10118

1998

  1. MCSCF polarizability and hyperpolarizabilities of HCl and HBr

    Chemical Physics Letters, Vol. 288, Núm. 5-6, pp. 677-688

  2. The benzene-argon complex: A ground and excited state ab initio study

    Journal of Chemical Physics, Vol. 108, Núm. 7, pp. 2784-2790

1997

  1. Hyperfine and nuclear quadrupole coupling in chlorine and fluorine dioxides

    Journal of Chemical Physics, Vol. 106, Núm. 5, pp. 1847-1855

1996

  1. Evaluation of the BeOH and MgOH hyperfine coupling tensors

    Chemical Physics Letters, Vol. 259, Núm. 5-6, pp. 635-640

  2. Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and CIO2 radicals in different solvents

    Journal of Chemical Physics, Vol. 104, Núm. 2, pp. 629-635

1995

  1. Evaluation of hyperfine coupling tensors of the BeH and BeF radicals

    Chemical Physics Letters, Vol. 232, Núm. 5-6, pp. 463-471

1993

  1. Calculation of hyperfine coupling constants of the CN and CP ground state radicals

    The Journal of Chemical Physics, Vol. 98, Núm. 9, pp. 7012-7019

  2. Calculation of hyperfine coupling constants of the ground state X 3Σ- of NH and B2

    The Journal of Chemical Physics, Vol. 99, Núm. 8, pp. 5995-6003

  3. Interpretation of the hyperfine coupling constants of the boron trimer in rare-gas matrices

    Journal of Chemical Physics, Vol. 98, Núm. 4, pp. 3060-3065

1992

  1. Spin polarization in restricted electronic structure theory: Multiconfiguration self-consistent-field calculations of hyperfine coupling constants

    The Journal of Chemical Physics, Vol. 97, Núm. 5, pp. 3412-3419