Departamento de Química Física
Departamento
![Foto de Departamento de Química Física](/img/noimage.png)
![Foto de Aarhus University](/img/noimage_org.png)
Aarhus University
Århus, DinamarcaPublicaciones en colaboración con investigadores/as de Aarhus University (19)
2015
-
Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities
Molecular Physics, Vol. 113, Núm. 13-14, pp. 1786-1793
2014
-
The Dalton quantum chemistry program system
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Núm. 3, pp. 269-284
2012
-
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
-
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
-
Theoretical pressure and dielectric second virial coefficients of CO-Ar
Molecular Physics, Vol. 106, Núm. 7, pp. 881-892
2003
-
Benzene-argon triplet intermolecular potential energy surface
Journal of Chemical Physics, Vol. 119, Núm. 9, pp. 4762-4767
1999
-
Ab initio calculation of the frequency-dependent interaction induced hyperpolarizability of Ar2
Journal of Chemical Physics, Vol. 110, Núm. 2-12, pp. 2872-2882
-
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
-
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
-
MCSCF polarizability and hyperpolarizabilities of HCl and HBr
Chemical Physics Letters, Vol. 288, Núm. 5-6, pp. 677-688
-
The benzene-argon complex: A ground and excited state ab initio study
Journal of Chemical Physics, Vol. 108, Núm. 7, pp. 2784-2790
1997
-
Hyperfine and nuclear quadrupole coupling in chlorine and fluorine dioxides
Journal of Chemical Physics, Vol. 106, Núm. 5, pp. 1847-1855
1996
-
Evaluation of the BeOH and MgOH hyperfine coupling tensors
Chemical Physics Letters, Vol. 259, Núm. 5-6, pp. 635-640
-
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
-
Evaluation of hyperfine coupling tensors of the BeH and BeF radicals
Chemical Physics Letters, Vol. 232, Núm. 5-6, pp. 463-471
1993
-
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
-
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
-
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
-
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