| no |
title |
author |
magazine |
year |
volume |
issue |
page(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
|
article
|
| 2 |
Ab initio calculations of the photoionization of diatomic molecules
|
LEFEBVRE-BRION, HELENE
|
|
2003
|
|
1-2 |
p. 151-164
|
article
|
| 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
|
article
|
| 4 |
Ab initio study for static hyperpolarizabilities of several donor-π-acceptor molecules
|
YAMADA, SATORU
|
|
2003
|
|
1-2 |
p. 309-314
|
article
|
| 5 |
Alan Carrington
|
Carrington, Alan
|
|
1999
|
|
1-2 |
p. 1-2
|
article
|
| 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
|
article
|
| 7 |
A simple calculation of Talmi coefficients of Laguerre Gaussians
|
MATSUOKA, OSAMU
|
|
2003
|
|
1-2 |
p. 33-36
|
article
|
| 8 |
A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH
|
IKEDA, SHINJI
|
|
2003
|
|
1-2 |
p. 105-110
|
article
|
| 9 |
Can all of the Fe2 experimental results be explained?
|
BAUSCHLICHER, CHARLES W.
|
|
2003
|
|
1-2 |
p. 93-98
|
article
|
| 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
|
article
|
| 11 |
Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U
|
KRAUSS, M.
|
|
2003
|
|
1-2 |
p. 125-130
|
article
|
| 12 |
Convergence process with quasi-canonical localized orbital in all-electron SCF calculation on proteins
|
KASHIWAGI, HIROSHI
|
|
2003
|
|
1-2 |
p. 81-86
|
article
|
| 13 |
Coupled cluster calculations for the interstellar molecule HC3NH+
|
BOTSCHWINA, PETER
|
|
1999
|
|
1-2 |
p. 209-211
|
article
|
| 14 |
Curvy steps for density matrix based energy minimization: tensor formulation and toy applications
|
HEAD-GORDON, MARTIN
|
|
2003
|
|
1-2 |
p. 37-43
|
article
|
| 15 |
Dynamic nuclear polarization and nuclear orientation in an antiferromagnet
|
BLEANEY, B.
|
|
1999
|
|
1-2 |
p. 305-306
|
article
|
| 16 |
Editorial Board
|
|
|
2003
|
|
1-2 |
p. 1
|
article
|
| 17 |
Effect of proton motion on molecular properties in the BrH ··· NH3 complex
|
AICKEN, A.M.
|
|
1999
|
|
1-2 |
p. 167-176
|
article
|
| 18 |
Electric field dissociation of H+2: close-coupled scattering calculations
|
LEACH, CHRISTINE A.
|
|
1999
|
|
1-2 |
p. 11-24
|
article
|
| 19 |
Electronic second hyperpolarizability of the carbon tetrachloride molecule
|
OHTA, KOJI
|
|
2003
|
|
1-2 |
p. 315-321
|
article
|
| 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
|
article
|
| 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
|
article
|
| 22 |
High-resolution laser photofragment spectroscopy of GeH+ (A 1Π—X1Σ+)
|
GIBBON, TIM
|
|
1999
|
|
1-2 |
p. 53-63
|
article
|
| 23 |
Hot band spectroscopy of DCBr near 0.96 μm
|
MARR, ANDREW J.
|
|
1999
|
|
1-2 |
p. 185-193
|
article
|
| 24 |
III: PROPERTIES OF COMPLEX SYSTEMS
|
PAK, CHAEHO
|
|
2003
|
|
1-2 |
p. 211-225
|
article
|
| 25 |
II: PROPERTIES OF DIATOMIC AND TRIATOMIC MOLECULES
|
ROOS, BJORN O.
|
|
2003
|
|
1-2 |
p. 87-91
|
article
|
| 26 |
I: METHODOLOGY
|
KITAO, OSAMU
|
|
2003
|
|
1-2 |
p. 3-17
|
article
|
| 27 |
Infrared laser velocity modulation spectrum of the ν3 fundamental band of HBCI+
|
HUNT, N.T.
|
|
1999
|
|
1-2 |
p. 205-208
|
article
|
| 28 |
Infrared spectra of the Kr—CO and Xe—CO van der Waals complexes
|
BROOKES, MATTHEW D.
|
|
1999
|
|
1-2 |
p. 127-137
|
article
|
| 29 |
Interatomic potentials for the Na+—Rg complexes (Rg = He, Ne and Ar)
|
SOLDAN, PAVEL
|
|
1999
|
|
1-2 |
p. 139-149
|
article
|
| 30 |
Interference in two-photon rotational line strengths of diatomic molecules
|
HIPPLER, MICHAEL
|
|
1999
|
|
1-2 |
p. 105-116
|
article
|
| 31 |
Interpreting vibrationally resolved spectra of molecular dications (doubly positively charged molecules): HCl2+
|
BENNETT, FREDERICK R.
|
|
1999
|
|
1-2 |
p. 35-42
|
article
|
| 32 |
Investigation of the fine structure in overtone absorption bands of 12C2H4
|
BACH, M.
|
|
1999
|
|
1-2 |
p. 265-277
|
article
|
| 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
|
article
|
| 34 |
Low-lying energy levels of the FeH molecule
|
HULLAH, DANIEL F.
|
|
1999
|
|
1-2 |
p. 93-103
|
article
|
| 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
|
article
|
| 36 |
Mode-selective decay dynamics of the ortho-H2—OH complex: experiment and theory
|
WHEELER, MARTYN D.
|
|
1999
|
|
1-2 |
p. 151-158
|
article
|
| 37 |
Multi-reference configuration interaction calculation of positronium fluoride 2,1S and 2,1P states
|
MIURA, NOBUAKI
|
|
2003
|
|
1-2 |
p. 143-149
|
article
|
| 38 |
Nearside—farside theory of elastic angular scattering for strongly absorptive collisions
|
HOLLIFIELD, J.J.
|
|
1999
|
|
1-2 |
p. 293-304
|
article
|
| 39 |
New methods for accelerating the convergence of molecular electronic integrals over exponential type orbitals
|
SAFOUHI, HASSAN
|
|
2003
|
|
1-2 |
p. 19-31
|
article
|
| 40 |
Non-adiabatic effects on properties of the hydrogen molecular cation and its isotopomers
|
MOSS, R.E.
|
|
1999
|
|
1-2 |
p. 3-9
|
article
|
| 41 |
Non-orthogonal approaches to the study of magnetic interactions
|
BROER, R.
|
|
2003
|
|
1-2 |
p. 233-240
|
article
|
| 42 |
On the evaluation of selected eigenpairs of large matrices based on function optimization algorithms
|
BOFILL, JOSEP MARIA
|
|
2003
|
|
1-2 |
p. 45-51
|
article
|
| 43 |
Preface
|
Bagus, Paul S.
|
|
2003
|
|
1-2 |
p. 1-2
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 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
|
article
|
| 49 |
Spherical top molecules and the molecular symmetry group
|
BUNKER, P.R.
|
|
1999
|
|
1-2 |
p. 255-264
|
article
|
| 50 |
State selective predissociation spectroscopy of hydrogen chloride ions (HCl+) via the A2Σ+ ← X2Π3/2 transition
|
PENNO, MARTIN
|
|
1999
|
|
1-2 |
p. 43-52
|
article
|
| 51 |
Structure and bonding of the (C6H6)+2 radical
|
MIYOSHI, EISAKU
|
|
2003
|
|
1-2 |
p. 227-232
|
article
|
| 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
|
article
|
| 53 |
The interaction between He and H+2: anisotropy, bond length dependence and hydrogen bonding
|
FALCETTA, M.F.
|
|
1999
|
|
1-2 |
p. 117-125
|
article
|
| 54 |
Theoretical calculations of vibrational modes in endohedral metallofullerenes: La@C82 and Sc2@C84
|
KOBAYASHI, KAORU
|
|
2003
|
|
1-2 |
p. 249-254
|
article
|
| 55 |
Theoretical study of low lying electronic states of GdO
|
SAKAI, YOSHIKO
|
|
2003
|
|
1-2 |
p. 117-123
|
article
|
| 56 |
Theoretical study of the TiC molecule: clarification of the ground state
|
TOMONARI, MUTSUMI
|
|
2003
|
|
1-2 |
p. 111-116
|
article
|
| 57 |
Theoretical study on lower electronic states of the FeSi molecule
|
SEKIYA, MASAHIRO
|
|
2003
|
|
1-2 |
p. 99-104
|
article
|
| 58 |
The photodetachment spectrum of OHF-: the influence of vibration at a transition state
|
DIXON, RICHARD N.
|
|
1999
|
|
1-2 |
p. 195-203
|
article
|
| 59 |
The structure of carbodiimide, HNCNH
|
JABS, WOLFGANG
|
|
1999
|
|
1-2 |
p. 213-238
|
article
|
| 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
|
article
|
| 61 |
The vibrational energy pattern in ethylene (12C2H4)
|
GEORGES, R.
|
|
1999
|
|
1-2 |
p. 279-292
|
article
|
| 62 |
Transferability of core potentials to f and d states of lanthanide and actinide ions
|
SEIJO, LUIS
|
|
2003
|
|
1-2 |
p. 73-80
|
article
|
| 63 |
Transitions between Hund's coupling cases for the X 2Π state of NO
|
KLISCH, E.
|
|
1999
|
|
1-2 |
p. 65-79
|
article
|
| 64 |
Valence and correlating basis sets for the second transition-metal atoms from Y to Cd
|
OSANAI, YOU
|
|
2003
|
|
1-2 |
p. 65-71
|
article
|
| 65 |
Variational calculations on the hydrogen molecular ion
|
TAYLOR, J.M.
|
|
1999
|
|
1-2 |
p. 25-33
|
article
|
| 66 |
Wavepacket dynamics and quantum mechanical energy densities in the quartet N+2 + O2 system
|
HASEGAWA, KOICHI
|
|
2003
|
|
1-2 |
p. 295-307
|
article
|
Journal description