| 1 |
Accurate ab initio determination of magnetic interactions and hopping integrals in La2-xSrxCuO4 systems
Calzado CJ, Sanz JF, Malrieu JP
Journal of Chemical Physics, 112(11), 5158, 2000 |
| 2 |
Adsorption sites and diffusion rates of benzene in HY zeolite by force field based simulations
Jousse F, Auerbach SM, Vercauteren DP
Journal of Physical Chemistry B, 104(10), 2360, 2000 |
| 3 |
Molecular theories and simulation of ions and polar molecules in water
Hummer G, Pratt LR, Garcia AE
Journal of Physical Chemistry A, 102(41), 7885, 1998 |
| 4 |
Continuum corrections to the polarization and thermodynamic properties of Ewald sum simulations for ions and ion pairs at infinite dilution
Sakane S, Ashbaugh HS, Wood RH
Journal of Physical Chemistry B, 102(29), 5673, 1998 |
| 5 |
Density functional modeling of double exchange interactions in transition metal complexes. Calculation of the ground and excited state properties of [Fe-2(OH)(3)(tmtacn)(2)](2+)
Barone V, Bencini A, Ciofini I, Daul CA, Totti F
Journal of the American Chemical Society, 120(33), 8357, 1998 |
| 6 |
The Splitting of Excited Electronic States in Optically Inactive Molecules Due to the Parity-Violating Electron-Nuclear Interaction
Ivanov LN, Letokhov VS
Journal of Chemical Physics, 106(14), 6045, 1997 |
| 7 |
Ab-Initio Study of the Magnetic Coupling in Na6Fe2S6
Modl M, Povill A, Rubio J, Illas F
Journal of Physical Chemistry A, 101(8), 1526, 1997 |
| 8 |
Dedicated Molecular-Orbitals for the Variational Determination of the Electron-Transfer Matrix Element - Method and Application to a Cu(I)-Cu(II) Mixed-Valence Compound
Calzado CJ, Sanz JF, Castell O, Caballol R
Journal of Physical Chemistry A, 101(9), 1716, 1997 |
| 9 |
Strength of Spin Coupling in High-Spin Organic-Molecules
Li SH, Ma J, Jiang YS
Journal of Physical Chemistry A, 101(30), 5567, 1997 |
| 10 |
Electron Correlation and Magnetism - A Simple Molecular-Orbital Approach for Predicting Ground-State Spins of Conjugated Hydrocarbons
Li SH, Ma J, Jiang YS
Journal of Physical Chemistry A, 101(30), 5587, 1997 |
