| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio all-electron fully relativistic Dirac—Fock self-consistent field calculations for UCI6
|
MALLI, GULZARI L.
|
|
2003
|
101 |
1-2 |
p. 287-294
|
artikel
|
| 2 |
Ab initio calculations of the photoionization of diatomic molecules
|
LEFEBVRE-BRION, HELENE
|
|
2003
|
101 |
1-2 |
p. 151-164
|
artikel
|
| 3 |
Ab initio configuration interaction study on the electronic structure of the X2Σ+, B2Σ+ and 32Σ+ states of SiO+
|
HONJOU, NOBUMITSU
|
|
2003
|
101 |
1-2 |
p. 131-141
|
artikel
|
| 4 |
Ab initio study for static hyperpolarizabilities of several donor-π-acceptor molecules
|
YAMADA, SATORU
|
|
2003
|
101 |
1-2 |
p. 309-314
|
artikel
|
| 5 |
A quantum chemical study of tyrosyl reduction and O—O bond formation in photosystem II
|
BLOMBERG, MARGARETA R. A.
|
|
2003
|
101 |
1-2 |
p. 323-333
|
artikel
|
| 6 |
A simple calculation of Talmi coefficients of Laguerre Gaussians
|
MATSUOKA, OSAMU
|
|
2003
|
101 |
1-2 |
p. 33-36
|
artikel
|
| 7 |
A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH
|
IKEDA, SHINJI
|
|
2003
|
101 |
1-2 |
p. 105-110
|
artikel
|
| 8 |
Can all of the Fe2 experimental results be explained?
|
BAUSCHLICHER, CHARLES W.
|
|
2003
|
101 |
1-2 |
p. 93-98
|
artikel
|
| 9 |
Cluster modelling of O(1s) core excitons at the (100) surface of alkaline-earth oxides
|
PASCUAL, JOSE LUIS
|
|
2003
|
101 |
1-2 |
p. 255-265
|
artikel
|
| 10 |
Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U
|
KRAUSS, M.
|
|
2003
|
101 |
1-2 |
p. 125-130
|
artikel
|
| 11 |
Convergence process with quasi-canonical localized orbital in all-electron SCF calculation on proteins
|
KASHIWAGI, HIROSHI
|
|
2003
|
101 |
1-2 |
p. 81-86
|
artikel
|
| 12 |
Curvy steps for density matrix based energy minimization: tensor formulation and toy applications
|
HEAD-GORDON, MARTIN
|
|
2003
|
101 |
1-2 |
p. 37-43
|
artikel
|
| 13 |
Editorial Board
|
|
|
2003
|
101 |
1-2 |
p. 1
|
artikel
|
| 14 |
Electronic second hyperpolarizability of the carbon tetrachloride molecule
|
OHTA, KOJI
|
|
2003
|
101 |
1-2 |
p. 315-321
|
artikel
|
| 15 |
Gaussian-type functions for the 3d Rydberg and 3d correlation orbitals in B to Ne and Al to Ar
|
MORIYAMA, HIROKO
|
|
2003
|
101 |
1-2 |
p. 53-63
|
artikel
|
| 16 |
III: PROPERTIES OF COMPLEX SYSTEMS
|
PAK, CHAEHO
|
|
2003
|
101 |
1-2 |
p. 211-225
|
artikel
|
| 17 |
II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES
|
ROOS, BJORN O.
|
|
2003
|
101 |
1-2 |
p. 87-91
|
artikel
|
| 18 |
I: METHODOLOGY
|
KITAO, OSAMU
|
|
2003
|
101 |
1-2 |
p. 3-17
|
artikel
|
| 19 |
Multi-reference configuration interaction calculation of positronium fluoride 2,1S and 2,1P states
|
MIURA, NOBUAKI
|
|
2003
|
101 |
1-2 |
p. 143-149
|
artikel
|
| 20 |
New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals
|
SAFOUHI, HASSAN
|
|
2003
|
101 |
1-2 |
p. 19-31
|
artikel
|
| 21 |
Non-orthogonal approaches to the study of magnetic interactions
|
BROER, R.
|
|
2003
|
101 |
1-2 |
p. 233-240
|
artikel
|
| 22 |
On the evaluation of selected eigenpairs of large matrices based on function optimization algorithms
|
BOFILL, JOSEP MARIA
|
|
2003
|
101 |
1-2 |
p. 45-51
|
artikel
|
| 23 |
Preface
|
Bagus, Paul S.
|
|
2003
|
101 |
1-2 |
p. 1-2
|
artikel
|
| 24 |
Quantum chemical calculations on Al-CVD using DMEAA: surface reaction mechanism of AlH3 on Al(111)
|
NAKAJIMA, TOHRU
|
|
2003
|
101 |
1-2 |
p. 267-276
|
artikel
|
| 25 |
Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)
|
EL AKRAMINE, O.
|
|
2003
|
101 |
1-2 |
p. 277-285
|
artikel
|
| 26 |
Rovibrational states of H+3. Part 1: The energy region below 9000 cm-1 and modelling of the non-adiabatic effects
|
SCHIFFELS, P.
|
|
2003
|
101 |
1-2 |
p. 175-188
|
artikel
|
| 27 |
Rovibrational states of H+3. Part 2: The energy region between 9000 cm-1 and 13000 cm-1 including empirical corrections for the non-adiabatic effects
|
SCHIFFELS, P.
|
|
2003
|
101 |
1-2 |
p. 189-209
|
artikel
|
| 28 |
Structure and bonding of the (C6H6)+2 radical
|
MIYOSHI, EISAKU
|
|
2003
|
101 |
1-2 |
p. 227-232
|
artikel
|
| 29 |
The determination of low lying ionization potentials of BN, BN+ and B2N and photodetachment energies of BN- and B2N- using the multiconfigurational spin tensor electron propagator method
|
MAHALAKSHMI, S.
|
|
2003
|
101 |
1-2 |
p. 165-174
|
artikel
|
| 30 |
Theoretical calculations of vibrational modes in endohedral metallofullerenes: La@C82 and Sc2@C84
|
KOBAYASHI, KAORU
|
|
2003
|
101 |
1-2 |
p. 249-254
|
artikel
|
| 31 |
Theoretical study of low lying electronic states of GdO
|
SAKAI, YOSHIKO
|
|
2003
|
101 |
1-2 |
p. 117-123
|
artikel
|
| 32 |
Theoretical study of the TiC molecule: clarification of the ground state
|
TOMONARI, MUTSUMI
|
|
2003
|
101 |
1-2 |
p. 111-116
|
artikel
|
| 33 |
Theoretical study on lower electronic states of the FeSi molecule
|
SEKIYA, MASAHIRO
|
|
2003
|
101 |
1-2 |
p. 99-104
|
artikel
|
| 34 |
The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface
|
DOMINGUEZ-ARIZA, DAVID
|
|
2003
|
101 |
1-2 |
p. 241-247
|
artikel
|
| 35 |
Transferability of core potentials to f and d states of lanthanide and actinide ions
|
SEIJO, LUIS
|
|
2003
|
101 |
1-2 |
p. 73-80
|
artikel
|
| 36 |
Valence and correlating basis sets for the second transition-metal atoms from Y to Cd
|
OSANAI, YOU
|
|
2003
|
101 |
1-2 |
p. 65-71
|
artikel
|
| 37 |
Wavepacket dynamics and quantum mechanical energy densities in the quartet N+2 + O2 system
|
HASEGAWA, KOICHI
|
|
2003
|
101 |
1-2 |
p. 295-307
|
artikel
|
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