| 1 |
Electronic-Structure of the Lowest Excited-States of Cr(Co)(4)(2,2’-Bipyridine) - A Casscf/Caspt2 Analysis
Guillaumont D, Daniel C, Vlcek A
Inorganic Chemistry, 36(8), 1684, 1997 |
| 2 |
Simple 2-Body Cation-Water Interaction Potentials Derived from Ab-Initio Calculations - Comparison to Results Obtained with an Empirical-Approach
Periole X, Allouche D, Daudey JP, Sanejouand YH
Journal of Physical Chemistry B, 101(25), 5018, 1997 |
| 3 |
Electronic-Structure of Rh-2(Mu-Co)(Co)(2)(H2Pch2Ph2)(2) - An Example of a Non-A-Frame Structure
Bo C, Costas M, Poblet JM, Rohmer MM, Benard M
Inorganic Chemistry, 35(11), 3298, 1996 |
| 4 |
Ab-Initio Modeling of the Endohedral Reactivity of Polyoxometalates .1. Host-Guest Interactions in (RCN-Subset-of(V12O32)(4-)) (R=h, CH3, C6H5)
Rohmer MM, Devemy J, Wiest R, Benard M
Journal of the American Chemical Society, 118(51), 13007, 1996 |
| 5 |
Trioxorhenium and Trioxotechnetium as Strong Acceptor Groups .3. Charge-Transfer and Bonding Energetics in O(3)M-M(Co)(5) (M=re,Tc)
Costas M, Poblet JM, Rohmer MM, Benard M
Inorganic Chemistry, 34(1), 176, 1995 |
| 6 |
Diversity in the Electronic-Structures of Metallocarbohedrenes - Ab-Initio Study of M(8)C(12) (M=ti, V, Zr, Nb) and Ti(4)M’(4)C(12) (M’=v, Zr)
Benard M, Rohmer MM, Poblet JM, Bo C
Journal of Physical Chemistry, 99(46), 16913, 1995 |
| 7 |
An Experimentally Based Model of the Peroxidase-NADH Biochemical Oscillator - An Enzyme-Mediated Chemical Switch
Olson DL, Williksen EP, Scheeline A
Journal of the American Chemical Society, 117(1), 2, 1995 |
| 8 |
Ab-Initio SCF and CI Investigations on Titanium Carbon Clusters - Metallocarbohedrenes Ti8C12 and fcc Crystallites Ti14C13
Rohmer MM, Benard M, Bo C, Poblet JM
Journal of the American Chemical Society, 117(1), 508, 1995 |
| 9 |
Metal-to-Ligand Charge-Transfer Photochemistry - Potential-Energy Curves for the Photodissociation of Hmn(Co)(3)(Dab)
Finger K, Daniel C
Journal of the American Chemical Society, 117(49), 12322, 1995 |
| 10 |
Electron Distributions in Peptides and Related Molecules - Experimental and Theoretical-Study of Leu-Enkephalin Trihydrate
Wiest R, Pichonpesme V, Benard M, Lecomte C
Journal of Physical Chemistry, 98(4), 1351, 1994 |
