| 1 |
Assessment of density functional methods for the calculation of ionization potentials of unsaturated molecules
Joanteguy S, Pfister-Guillouzo G, Chermette H
Journal of Physical Chemistry A, 103(18), 3505, 1999 |
| 2 |
Theoretical study of stable trans and cis isomers in [UO2(OH)(4)](2-) using relativistic density functional theory
Schreckenbach G, Hay PJ, Martin RL
Inorganic Chemistry, 37(17), 4442, 1998 |
| 3 |
Detailed structural and theoretical studies of the bonding in edge-bridged halide and oxyhalide octahedral niobium and tantalum clusters
Ogliaro F, Cordier S, Halet JF, Perrin C, Saillard JY, Sergent M
Inorganic Chemistry, 37(24), 6199, 1998 |
| 4 |
Performance of density functional theory on the potential-energy surface of the H+OCS system
Rice BM, Pai SV, Chabalowski CF
Journal of Physical Chemistry A, 102(35), 6950, 1998 |
| 5 |
Nature of the three-electron bond in H2S therefore SH2+
Bickelhaupt FM, Diefenbach A, de Visser SP, de Koning LJ, Nibbering NMM
Journal of Physical Chemistry A, 102(47), 9549, 1998 |
| 6 |
Theoretical study of the hydrogen and chlorine abstraction from chloromethanes by silyl and trichlorosilyl radicals : A comparison between the Hartree-Fock method, perturbation theory, and density functional theory
Bottoni A
Journal of Physical Chemistry A, 102(49), 10142, 1998 |
| 7 |
Oligomerization of the Ph3Cuc=ccuph3 Acetylide Toward the Formation of (Ph3Cuc)(N) (N=4, 6, 8) Metal Carbides - A Theoretical-Study Based on Density-Functional Theory
Belanzoni P, Fantacci S, Re N, Rosi M, Sgamellotti A, Floriani C
Inorganic Chemistry, 36(10), 2018, 1997 |
| 8 |
Systematic Study of the Potential-Energy Surface for the Base-Induced Elimination-Reaction of Fluoride-Ion with Ethyl Fluoride Using Density-Functional Theory
Merrill GN, Gronert S, Kass SR
Journal of Physical Chemistry A, 101(2), 208, 1997 |
| 9 |
Polar Effect in Hydrogen Abstraction Reactions from Halo-Substituted Methanes by Methyl Radical - A Comparison Between Hartree-Fock, Perturbation, and Density-Functional Theories
Bernardi F, Bottoni A
Journal of Physical Chemistry A, 101(10), 1912, 1997 |
| 10 |
Theoretical-Analysis of CO2 Adducts on the Native E" Center in Ion-Bombarded Porous Silica
Re N, Sgamellotti A, Cerofolini G
Journal of Physical Chemistry B, 101(47), 9695, 1997 |
