| 481 |
|
A density functional especially designed for hydrogen-only systems
|
Chermette, H
|
American Institute of Physics
|
1980
|
|
|
|
| 482 |
|
A density functional investigation on d0-Zr(IV) organometallic fragments
|
Belanzoni, Paola
|
North Holland
|
2001
|
|
|
|
| 483 |
|
A density functional method for degenerate spin-multiplet components
|
Staroverov, Viktor N
|
|
2001
|
|
|
|
| 484 |
|
A density functional study of CO~2 adsorption on the(100) face of Cu(9,4,1) cluster model
|
Au, C. T. Chen, M. D.
|
North Holland
|
1997
|
|
|
|
| 485 |
|
A density functional study of copper hydroxonitrate: size effects and spin density topology/
|
Massobrio, C
|
Pergamon Press
|
2001
|
|
|
|
| 486 |
|
A density functional study of CuO2 molecules: structural stability, bonding and temperature effects/
|
Pouillon, Y
|
North Holland
|
2000
|
|
|
|
| 487 |
|
A density functional study of iron-porphyrin complexes
|
Ballone, P. Parrinello, M. Rovira, C.
|
North Holland
|
1997
|
|
|
|
| 488 |
|
A density functional study of M-C~2H~4 complexes (M=Li, Na, K): Singularity of the Li atom
|
Alikhani, M. E
|
American Institute of Physics
|
1980
|
|
|
|
| 489 |
|
A density functional study of Sc~2 and Sc~3
|
Castro, M. Papai, I.
|
North Holland
|
1997
|
|
|
|
| 490 |
|
A density functional study of small copper clusters: Cun (n�)
|
Calaminici, P
|
American Institute of Physics
|
1980
|
|
|
|
| 491 |
|
A Density Functional Study of Substituent Effects on the O-H and O-CH~3 Bond Dissociation Energies in Phenol and Anisole
|
Wu, Y.-D
|
American Chemical Society [etc.]
|
1980
|
|
|
|
| 492 |
|
A density-functional study of the dehydrogenation reaction of isobutane over zeolites/
|
Milas, Ivan
|
North Holland
|
2001
|
|
|
|
| 493 |
|
A density functional study of the effect of reduction on the geometry and electron affinity of hydrogen bonded 1,4-benzoquinone. Implications forquinone reduction and protonation in photosynthetic reaction centres
|
O'Malley, P. J.
|
North Holland
|
1997
|
|
|
|
| 494 |
|
A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet states
|
Mebel, A. M
|
American Institute of Physics
|
1980
|
|
|
|
| 495 |
|
A density functional study of the ground state electronic structure of phosphorus-porphyrins/
|
Delaere, D
|
North Holland
|
2003
|
|
|
|
| 496 |
|
A density functional study on the shape of C~1~8~0 and C~2~4~0 fullerenes
|
Thiel, W. Buehl, M. Bakowies, D.
|
North Holland
|
1995
|
|
|
|
| 497 |
|
A Density Functional Theory (DFT) Quantum-Chemical Approach to the Real Structure of Poly(methylaluminoxane)/
|
Zakharov, I I
|
Huthig & Wepf
|
2001
|
|
|
|
| 498 |
|
A density functional theory estimation of the heat of formation for FOOCI
|
Jursic, B. S
|
American Institute of Physics
|
1980
|
|
|
|
| 499 |
|
A density-functional-theory study of bacteriochlorophyll b/
|
Sundholm, D
|
Royal Society of Chemistry
|
2003
|
|
|
|
| 500 |
|
A Density Functional Theory Study of Secondary Orbital Overlap in Endo Cycloaddition Reactions. An Example of a Diels-Alder Reaction between Butadiene and Cyclopropene
|
Jursic, B. S
|
American Chemical Society [etc.]
|
1980
|
|
|
|