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Number of items: 11.
Article
| Herschend, Björn and Hermansson, Kersti and Alfredsson, Maria and Zhukovskii, Yuri F. and Kotomin, Eugene A. and Jacobs, Patrick W. M. (2003) Characterization of the metal-ceramic bonding in the Ag/MgO(001) interface from ab initio calculations. Journal of Physical Chemistry B, 107 (43). pp. 11893-11899. ISSN 1520-6106. (doi:https://doi.org/10.1021/jp030305a) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Hermansson, Kersti (2002) OH frequency calculations for the hydroxylated MgO(001) surface. Molecular Simulation, 28 (6-7). pp. 663-681. ISSN 0892-7022. (doi:https://doi.org/10.1080/08927020290030198) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Hermansson, Kersti and Dovesi, R. (2002) Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2. Physical Chemistry Chemical Physics, 4 (17). pp. 4204-4211. ISSN 1463-9076. (doi:https://doi.org/10.1039/b204526p) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Hermansson, Kersti and Alfredsson, Maria (1999) Molecular polarization in water chains. Journal of Chemical Physics, 111 (5). pp. 1993-2000. ISSN 0021-9606. (doi:https://doi.org/10.1063/1.479468) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Hermansson, Kersti (1999) Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice. Chemical Physics, 242 (2). pp. 161-175. ISSN 0301-0104. (doi:https://doi.org/10.1016/S0301-0104(99)00012-9) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Spackman, MA and Byrom, PG and Alfredsson, Maria and Hermansson, Kersti (1999) Influence of intermolecular interactions on multipole-refined electron densities. Acta Crystallographica Section A, 55 (Part 1). pp. 30-47. ISSN 0108-7673. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Hermansson, Kersti and Baudin, Micael and Ensing, Bernd and Alfredsson, Maria and Wojcik, Mark (1998) A combined molecular dynamics ab initio study of H-2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces. Journal of Chemical Physics, 109 (17). pp. 7515-7521. ISSN 0021-9606. (doi:https://doi.org/10.1063/1.477409) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Hermansson, Kersti and Alfredsson, Maria (1998) N-2 and HF vibrations on LiF(001): the effect of surface coverage. Surface Science, 411 (1-2). pp. 23-34. ISSN 0039-6028. (doi:https://doi.org/10.1016/S0039-6028(98)00301-X) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Brodholt, John P. and Hermansson, Kersti and Vallauri, Hermanson Renzo (1998) The use of a point polarizable dipole in intermolecular potentials for water. Molecular Physics, 94 (5). pp. 873-876. ISSN 0026-8976. (doi:https://doi.org/10.1080/002689798167737) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Zhukovskii, Yuri F. and Alfredsson, Maria and Hermansson, Kersti and Heifets, E. and Kotomin, Eugene A. (1998) Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces. Nuclear Instruments and Methods in Physics Research Section B, 141 (1-4). pp. 73-78. ISSN 0168-9002. (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
| Alfredsson, Maria and Ojamae, Lars and Hermansson, Kersti (1996) A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal. International Journal of Quantum Chemistry, 60 (3). pp. 767-777. ISSN 0020-7608. (doi:https://doi.org/10.1002/(SICI)1097-461X(1996)60:3<767::AID-QUA5>3.0.CO;2-V) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) |
