| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculation of molecular chiroptical properties
|
Crawford, T. Daniel.
|
|
2005
|
115 |
4 |
p. 227-245
|
artikel
|
| 2 |
Ab initio interaction and spectral properties of CO+–He
|
Salazar, Mary C.
|
|
2005
|
115 |
4 |
p. 246-252
|
artikel
|
| 3 |
Ab initio study of structures and energies of Al2H4 and Al2H4−
|
Tian, Shan Xi
|
|
2005
|
115 |
4 |
p. 291-297
|
artikel
|
| 4 |
A comment on “Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation”
|
Mourik, Tanja van
|
|
2005
|
115 |
4 |
p. 274-275
|
artikel
|
| 5 |
An attempt to decompose the force constants for some diatomic molecules by the derivatives of the electronic kinetic energy
|
Sakata, Ken
|
|
2005
|
115 |
4 |
p. 276-280
|
artikel
|
| 6 |
A spin-coupled study of the Claisen rearrangement of allyl vinyl ether
|
Hill, J. Grant.
|
|
2005
|
115 |
4 |
p. 212-220
|
artikel
|
| 7 |
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
|
Karton, Amir
|
|
2005
|
115 |
4 |
p. 330-333
|
artikel
|
| 8 |
Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules
|
Garza, Jorge
|
|
2005
|
115 |
4 |
p. 257-265
|
artikel
|
| 9 |
Density bifunctional theory using the mass density and the charge density
|
Ayers, Paul W.
|
|
2005
|
115 |
4 |
p. 253-256
|
artikel
|
| 10 |
Direct Ab Initio Dynamics Study for the Hydrogen Abstraction Reaction: CH$$_{2} ({^{3}}B_{1})$$ + H2CO$$\rightarrow $$ CH3 + CHO
|
Wang, Chaoyang
|
|
2005
|
115 |
4 |
p. 205-211
|
artikel
|
| 11 |
Gegenbauer polynomials in a theoretical study of the vibrational structure of the Ca+–H2 system
|
Krośnicki, M.
|
|
2005
|
115 |
4 |
p. 322-329
|
artikel
|
| 12 |
Multireference configuration interaction calculations for complexes of positronium and B, C, N, and O atoms
|
Saito, Shiro L.
|
|
2005
|
115 |
4 |
p. 281-286
|
artikel
|
| 13 |
Parallelization of three-center electron repulsion integrals
|
Calaminici, Patrizia
|
|
2005
|
115 |
4 |
p. 221-226
|
artikel
|
| 14 |
Rapid Estimation of Basis Set Error and Correlation Energy Based on Mulliken Charges and Mulliken Matrix with the Small 6-31g* Basis Set
|
Kristyan, Sandor
|
|
2005
|
115 |
4 |
p. 298-307
|
artikel
|
| 15 |
Simple analysis of atomic reactivity: Thomas–Fermi theory with nonergodicity and gradient correction
|
Eek, William
|
|
2005
|
115 |
4 |
p. 266-273
|
artikel
|
| 16 |
Subshell-pair correlation coefficients of atoms in momentum space
|
Matsuyama, Hisashi
|
|
2005
|
115 |
4 |
p. 287-290
|
artikel
|
| 17 |
The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy
|
Moscardó, Federico
|
|
2006
|
115 |
4 |
p. 334-342
|
artikel
|
| 18 |
Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li+ - CH3- O- (CH2- CH2- O)n- CH3 (n=3-7) conformers
|
Dhuaml, Nilesh R.
|
|
2006
|
115 |
4 |
p. 308-321
|
artikel
|
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