Publications
View AllDirect Space Representation of the Metallic Bond
Periodic Hartree−Fock calculations have been performed on the bcc lattices of Li, Na, K, V, and on the fcc ones of Al, Ca, Sc, Cu in order to investigate the topological propert...
Analytical energy derivatives for a realistic continuum model of solvation: Application to the analysis of solvent effects on reaction paths
Analytical expressions for the first and second derivatives of the Hartree–Fock energy have been derived in case of a solvated system simulated by a multipolar charge distributi...
Affiliated Researchers
Institution Info
- Type
- facility
- Country
- FR
- Publications
- 5
- Citations
- 1,659
External Links
Identifiers
- ROR
- https://ror.org/00tmb7y09