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Number of items: 11.

Article

Herschend, B. and Hermansson, K. and Alfredsson, M. and Zhukovskii, Y.F. and Kotomin, E.A. and Jacobs, P.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. The full text of this publication is not available from this repository.

Alfredsson, M. and Hermansson, K. (2002) OH frequency calculations for the hydroxylated MgO(001) surface. Molecular Simulation, 28 (6-7). pp. 663-681. ISSN 0892-7022. The full text of this publication is not available from this repository.

Alfredsson, M. and Hermansson, K. 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. The full text of this publication is not available from this repository.

Hermansson, K. and Alfredsson, M. (1999) Molecular polarization in water chains. JOURNAL OF CHEMICAL PHYSICS, 111 (5). pp. 1993-2000. The full text of this publication is not available from this repository.

Alfredsson, M. and Hermansson, K. (1999) Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice. CHEMICAL PHYSICS, 242 (2). pp. 161-175. The full text of this publication is not available from this repository.

Spackman, MA and Byrom, PG and Alfredsson, M. and Hermansson, K. (1999) Influence of intermolecular interactions on multipole-refined electron densities. ACTA CRYSTALLOGRAPHICA SECTION A, 55 (Part 1). pp. 30-47. The full text of this publication is not available from this repository.

Hermansson, K. and Baudin, M. and Ensing, B. and Alfredsson, M. and Wojcik, M. (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. The full text of this publication is not available from this repository.

Hermansson, K. and Alfredsson, M. (1998) N-2 and HF vibrations on LiF(001): the effect of surface coverage. SURFACE SCIENCE, 411 (1-2). pp. 23-34. The full text of this publication is not available from this repository.

Alfredsson, M. and Brodholt, J.P. and Hermansson, K. and Vallauri, R. (1998) The use of a point polarizable dipole in intermolecular potentials for water. MOLECULAR PHYSICS, 94 (5). pp. 873-876. The full text of this publication is not available from this repository.

Zhukovskii, Y.F. and Alfredsson, M. and Hermansson, K. and Heifets, E. and Kotomin, E.A. (1998) Ab initio simulations of silver film adhesion on alpha-Al2O3 (0001) and MgO (100) surfaces. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 141 (1-4). pp. 73-78. The full text of this publication is not available from this repository.

Alfredsson, M. and Ojamae, L. and Hermansson, K. (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. The full text of this publication is not available from this repository.

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