Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones

Evaluation of magnetic terms in Cu4O4 cubane-like systems from selected configuration interaction calculations: A case study of polynuclear transition-metal systems

(2011) Carmen J. Calzado et al.   JOURNAL OF CHEMICAL PHYSICS

Direct selected multireference configuration interaction calculations for large systems using localized orbitals

(2011) Nadia Ben Amor et al.   JOURNAL OF CHEMICAL PHYSICS

Confined water inside single-walled carbon nanotubes: Global phase diagram and effect of finite length

(2011) Haruka Kyakuno et al.   JOURNAL OF CHEMICAL PHYSICS

Pesticide interaction with environmentally important cations: A theoretical study of atrazine

(2011) Fabienne Bessac et al.   Computational and Theoretical Chemistry

Cholesky decomposition within local multireference singles and doubles configuration interaction

(2010) Tsz S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

Valence Excited States in Large Molecules via Local Multireference Singles and Doubles Configuration Interaction

(2010) Tsz S. Chwee et al.   Journal of Chemical Theory and Computation

Electronic structure and relative stability of 1:1 Cu-O2 adducts from difference-dedicated configuration interaction calculations

(2010) Jhon Zapata-Rivera et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density fitting of two-electron integrals in local multireference single and double excitation configuration interaction calculations

(2010) Tsz S. Chwee et al.   MOLECULAR PHYSICS

Investigation of the interaction of some astrobiological molecules with the surface of a graphite (0001) substrate. Application to the CO, HCN, H2O and H2CO molecules

(2009) Azzedine Lakhlifi et al.   SURFACE SCIENCE

Restoring the size consistency of multireference configuration interactions through class dressings: Applications to ground and excited states

(2008) Nadia Ben Amor et al.   JOURNAL OF CHEMICAL PHYSICS

The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

(2008) Per Åke Malmqvist et al.   JOURNAL OF CHEMICAL PHYSICS

Linear scaling multireference singles and doubles configuration interaction

(2008) Tsz S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

(2008) Christopher J. Cramer et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interaction of Cation-Encapsulated Single-Walled Carbon Nanotubes with Small Polar Molecules

(2008) F. F. Contreras-Torres et al.   Journal of Physical Chemistry C

Hydrogenation of Single-Wall Carbon Nanotubes Using Polyamine Reagents:  Combined Experimental and Theoretical Study

(2008) Glen P. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

(2007) Núria Queralt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY