| 1 |
Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts
Fievez T, De Proft F, Geerlings P, Weckhuysen BM, Havenith RWA
Catalysis Today, 177(1), 3, 2011 |
| 2 |
Valence-electron structure and spontaneous polarization of KNbO3 in tetragonal ferroelectric phase
Yang XJ, Li SC, Li H
Materials Chemistry and Physics, 114(2-3), 728, 2009 |
| 3 |
The singlet-state photophysics and photochemistry of polyenes: Application of the twin-state model and of the phase-change theorem
Zilberg S, Haas Y
Journal of Physical Chemistry A, 103(14), 2364, 1999 |
| 4 |
Electronic structure of face- and edge-shared bioctahedral systems : A comparison of M2Cl93- and M2Cl104-, M = Cr, Mo, W
McGrady JE, Stranger R, Lovell T
Inorganic Chemistry, 37(15), 3802, 1998 |
| 5 |
Incorporating protein environments in density functional theory : A self-consistent reaction field calculation of redox potentials of [2Fe2S] clusters in ferredoxin and phthalate dioxygenase reductase
Li J, Nelson MR, Peng CY, Bashford D, Noodleman L
Journal of Physical Chemistry A, 102(31), 6311, 1998 |
| 6 |
Two-state model of antiaromaticity: The low lying singlet states
Zilberg S, Haas Y
Journal of Physical Chemistry A, 102(52), 10843, 1998 |
| 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 |
Theoretical Investigation of Thiophene Oligomers - A Spin-Coupled Study
Forni A, Sironi M, Raimondi M, Cooper DL, Gerratt J
Journal of Physical Chemistry A, 101(24), 4437, 1997 |
| 9 |
Antiferromagnetic Spin Couplings in Cyclobutadiene Chains
Raos G, Mcnicholas SJ, Gerratt J, Cooper DL, Karadakov PB
Journal of Physical Chemistry B, 101(34), 6688, 1997 |
| 10 |
Quasi-Unidimensional ((M(Dmb)(2))Y)(N) Organometallic Polymers (M=cu(I),Ag(I) Dmb Equals 1,8-Diisocyano-P-Menthane, Y=bf4-, PF6-, NO3-, ClO4-, Ch3Co2-) - Structural, Calorimetric, and Luminescence Properties
Fortin D, Drouin M, Turcotte M, Harvey PD
Journal of the American Chemical Society, 119(3), 531, 1997 |
