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 |
|
1-2 |
p. 287-294 |
artikel |
2 |
Ab initio calculations of the photoionization of diatomic molecules
|
LEFEBVRE-BRION, HELENE |
|
2003 |
|
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 |
|
1-2 |
p. 131-141 |
artikel |
4 |
Ab initio study for static hyperpolarizabilities of several donor-π-acceptor molecules
|
YAMADA, SATORU |
|
2003 |
|
1-2 |
p. 309-314 |
artikel |
5 |
Alan Carrington
|
Carrington, Alan |
|
1999 |
|
1-2 |
p. 1-2 |
artikel |
6 |
A quantum chemical study of tyrosyl reduction and O—O bond formation in photosystem II
|
BLOMBERG, MARGARETA R. A. |
|
2003 |
|
1-2 |
p. 323-333 |
artikel |
7 |
A simple calculation of Talmi coefficients of Laguerre Gaussians
|
MATSUOKA, OSAMU |
|
2003 |
|
1-2 |
p. 33-36 |
artikel |
8 |
A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH
|
IKEDA, SHINJI |
|
2003 |
|
1-2 |
p. 105-110 |
artikel |
9 |
Can all of the Fe2 experimental results be explained?
|
BAUSCHLICHER, CHARLES W. |
|
2003 |
|
1-2 |
p. 93-98 |
artikel |
10 |
Cluster modelling of O(1s) core excitons at the (100) surface of alkaline-earth oxides
|
PASCUAL, JOSE LUIS |
|
2003 |
|
1-2 |
p. 255-265 |
artikel |
11 |
Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U
|
KRAUSS, M. |
|
2003 |
|
1-2 |
p. 125-130 |
artikel |
12 |
Convergence process with quasi-canonical localized orbital in all-electron SCF calculation on proteins
|
KASHIWAGI, HIROSHI |
|
2003 |
|
1-2 |
p. 81-86 |
artikel |
13 |
Coupled cluster calculations for the interstellar molecule HC3NH+
|
BOTSCHWINA, PETER |
|
1999 |
|
1-2 |
p. 209-211 |
artikel |
14 |
Curvy steps for density matrix based energy minimization: tensor formulation and toy applications
|
HEAD-GORDON, MARTIN |
|
2003 |
|
1-2 |
p. 37-43 |
artikel |
15 |
Dynamic nuclear polarization and nuclear orientation in an antiferromagnet
|
BLEANEY, B. |
|
1999 |
|
1-2 |
p. 305-306 |
artikel |
16 |
Editorial Board
|
|
|
2003 |
|
1-2 |
p. 1 |
artikel |
17 |
Effect of proton motion on molecular properties in the BrH ··· NH3 complex
|
AICKEN, A.M. |
|
1999 |
|
1-2 |
p. 167-176 |
artikel |
18 |
Electric field dissociation of H+2: close-coupled scattering calculations
|
LEACH, CHRISTINE A. |
|
1999 |
|
1-2 |
p. 11-24 |
artikel |
19 |
Electronic second hyperpolarizability of the carbon tetrachloride molecule
|
OHTA, KOJI |
|
2003 |
|
1-2 |
p. 315-321 |
artikel |
20 |
Gaussian-type functions for the 3d Rydberg and 3d correlation orbitals in B to Ne and Al to Ar
|
MORIYAMA, HIROKO |
|
2003 |
|
1-2 |
p. 53-63 |
artikel |
21 |
Geometry, strength of binding and Br2 charge redistribution in the complex OC ··· Br2 determined by rotational spectroscopy
|
WACLAWIK, E.R. |
|
1999 |
|
1-2 |
p. 159-166 |
artikel |
22 |
High-resolution laser photofragment spectroscopy of GeH+ (A 1Π—X1Σ+)
|
GIBBON, TIM |
|
1999 |
|
1-2 |
p. 53-63 |
artikel |
23 |
Hot band spectroscopy of DCBr near 0.96 μm
|
MARR, ANDREW J. |
|
1999 |
|
1-2 |
p. 185-193 |
artikel |
24 |
III: PROPERTIES OF COMPLEX SYSTEMS
|
PAK, CHAEHO |
|
2003 |
|
1-2 |
p. 211-225 |
artikel |
25 |
II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES
|
ROOS, BJORN O. |
|
2003 |
|
1-2 |
p. 87-91 |
artikel |
26 |
I: METHODOLOGY
|
KITAO, OSAMU |
|
2003 |
|
1-2 |
p. 3-17 |
artikel |
27 |
Infrared laser velocity modulation spectrum of the ν3 fundamental band of HBCI+
|
HUNT, N.T. |
|
1999 |
|
1-2 |
p. 205-208 |
artikel |
28 |
Infrared spectra of the Kr—CO and Xe—CO van der Waals complexes
|
BROOKES, MATTHEW D. |
|
1999 |
|
1-2 |
p. 127-137 |
artikel |
29 |
Interatomic potentials for the Na+—Rg complexes (Rg = He, Ne and Ar)
|
SOLDAN, PAVEL |
|
1999 |
|
1-2 |
p. 139-149 |
artikel |
30 |
Interference in two-photon rotational line strengths of diatomic molecules
|
HIPPLER, MICHAEL |
|
1999 |
|
1-2 |
p. 105-116 |
artikel |
31 |
Interpreting vibrationally resolved spectra of molecular dications (doubly positively charged molecules): HCl2+
|
BENNETT, FREDERICK R. |
|
1999 |
|
1-2 |
p. 35-42 |
artikel |
32 |
Investigation of the fine structure in overtone absorption bands of 12C2H4
|
BACH, M. |
|
1999 |
|
1-2 |
p. 265-277 |
artikel |
33 |
Jahn—Teller coupling in the X˜ 2E ground states of the CF3O and CF3S radicals
|
BARCKHOLTZ, TIMOTHY A. |
|
1999 |
|
1-2 |
p. 239-254 |
artikel |
34 |
Low-lying energy levels of the FeH molecule
|
HULLAH, DANIEL F. |
|
1999 |
|
1-2 |
p. 93-103 |
artikel |
35 |
Microwave spectrum of the inversion—rotation transitions of the D3O+ ion: Δk = ±3n interaction and equilibrium structure
|
ARAKI, MITSUNORI |
|
1999 |
|
1-2 |
p. 177-183 |
artikel |
36 |
Mode-selective decay dynamics of the ortho-H2—OH complex: experiment and theory
|
WHEELER, MARTYN D. |
|
1999 |
|
1-2 |
p. 151-158 |
artikel |
37 |
Multi-reference configuration interaction calculation of positronium fluoride 2,1S and 2,1P states
|
MIURA, NOBUAKI |
|
2003 |
|
1-2 |
p. 143-149 |
artikel |
38 |
Nearside—farside theory of elastic angular scattering for strongly absorptive collisions
|
HOLLIFIELD, J.J. |
|
1999 |
|
1-2 |
p. 293-304 |
artikel |
39 |
New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals
|
SAFOUHI, HASSAN |
|
2003 |
|
1-2 |
p. 19-31 |
artikel |
40 |
Non-adiabatic effects on properties of the hydrogen molecular cation and its isotopomers
|
MOSS, R.E. |
|
1999 |
|
1-2 |
p. 3-9 |
artikel |
41 |
Non-orthogonal approaches to the study of magnetic interactions
|
BROER, R. |
|
2003 |
|
1-2 |
p. 233-240 |
artikel |
42 |
On the evaluation of selected eigenpairs of large matrices based on function optimization algorithms
|
BOFILL, JOSEP MARIA |
|
2003 |
|
1-2 |
p. 45-51 |
artikel |
43 |
Preface
|
Bagus, Paul S. |
|
2003 |
|
1-2 |
p. 1-2 |
artikel |
44 |
Quantum chemical calculations on Al-CVD using DMEAA: surface reaction mechanism of AlH3 on Al(111)
|
NAKAJIMA, TOHRU |
|
2003 |
|
1-2 |
p. 267-276 |
artikel |
45 |
Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)
|
EL AKRAMINE, O. |
|
2003 |
|
1-2 |
p. 277-285 |
artikel |
46 |
Resonance enhanced multiphoton ionization spectroscopy of the NCI molecule: 1Σ Rydberg states studied by 2-photon excitation from the a1Δ state
|
BOGGIS, S.A. |
|
1999 |
|
1-2 |
p. 81-92 |
artikel |
47 |
Rovibrational states of H+3. Part 1: The energy region below 9000 cm-1 and modelling of the non-adiabatic effects
|
SCHIFFELS, P. |
|
2003 |
|
1-2 |
p. 175-188 |
artikel |
48 |
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 |
|
1-2 |
p. 189-209 |
artikel |
49 |
Spherical top molecules and the molecular symmetry group
|
BUNKER, P.R. |
|
1999 |
|
1-2 |
p. 255-264 |
artikel |
50 |
State selective predissociation spectroscopy of hydrogen chloride ions (HCl+) via the A2Σ+ ← X2Π3/2 transition
|
PENNO, MARTIN |
|
1999 |
|
1-2 |
p. 43-52 |
artikel |
51 |
Structure and bonding of the (C6H6)+2 radical
|
MIYOSHI, EISAKU |
|
2003 |
|
1-2 |
p. 227-232 |
artikel |
52 |
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 |
|
1-2 |
p. 165-174 |
artikel |
53 |
The interaction between He and H+2: anisotropy, bond length dependence and hydrogen bonding
|
FALCETTA, M.F. |
|
1999 |
|
1-2 |
p. 117-125 |
artikel |
54 |
Theoretical calculations of vibrational modes in endohedral metallofullerenes: La@C82 and Sc2@C84
|
KOBAYASHI, KAORU |
|
2003 |
|
1-2 |
p. 249-254 |
artikel |
55 |
Theoretical study of low lying electronic states of GdO
|
SAKAI, YOSHIKO |
|
2003 |
|
1-2 |
p. 117-123 |
artikel |
56 |
Theoretical study of the TiC molecule: clarification of the ground state
|
TOMONARI, MUTSUMI |
|
2003 |
|
1-2 |
p. 111-116 |
artikel |
57 |
Theoretical study on lower electronic states of the FeSi molecule
|
SEKIYA, MASAHIRO |
|
2003 |
|
1-2 |
p. 99-104 |
artikel |
58 |
The photodetachment spectrum of OHF-: the influence of vibration at a transition state
|
DIXON, RICHARD N. |
|
1999 |
|
1-2 |
p. 195-203 |
artikel |
59 |
The structure of carbodiimide, HNCNH
|
JABS, WOLFGANG |
|
1999 |
|
1-2 |
p. 213-238 |
artikel |
60 |
The treatment of the spin coupling in the bonding of NO to the Ni-doped MgO (100) surface
|
DOMINGUEZ-ARIZA, DAVID |
|
2003 |
|
1-2 |
p. 241-247 |
artikel |
61 |
The vibrational energy pattern in ethylene (12C2H4)
|
GEORGES, R. |
|
1999 |
|
1-2 |
p. 279-292 |
artikel |
62 |
Transferability of core potentials to f and d states of lanthanide and actinide ions
|
SEIJO, LUIS |
|
2003 |
|
1-2 |
p. 73-80 |
artikel |
63 |
Transitions between Hund's coupling cases for the X 2Π state of NO
|
KLISCH, E. |
|
1999 |
|
1-2 |
p. 65-79 |
artikel |
64 |
Valence and correlating basis sets for the second transition-metal atoms from Y to Cd
|
OSANAI, YOU |
|
2003 |
|
1-2 |
p. 65-71 |
artikel |
65 |
Variational calculations on the hydrogen molecular ion
|
TAYLOR, J.M. |
|
1999 |
|
1-2 |
p. 25-33 |
artikel |
66 |
Wavepacket dynamics and quantum mechanical energy densities in the quartet N+2 + O2 system
|
HASEGAWA, KOICHI |
|
2003 |
|
1-2 |
p. 295-307 |
artikel |