| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations find 2,2-disilylcyclopentane-1,3-diyl is a singlet diradical with a high barrier to ring closure
|
Johnson, William T. G.
|
|
1999
|
|
1-6 |
p. 207-225
|
artikel
|
| 2 |
Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC path
|
Aida, Misako
|
|
1999
|
|
1-6 |
p. 262-271
|
artikel
|
| 3 |
Ab initio molecular orbital study of the flavin-catalyzed dehydrogenation reaction of glycine - protein transport channel driving hydride-transfer mechanism
|
Nishimoto, Kichisuke
|
|
1999
|
|
1-6 |
p. 355-365
|
artikel
|
| 4 |
Ab initio MO study of ethylene insertion into the Sm–C bond of H2SiCp2SmCH3
|
Koga, Nobuaki
|
|
1999
|
|
1-6 |
p. 285-292
|
artikel
|
| 5 |
Ab initio studies on the mechanism of dimerization reactions of ketene imine and bis(trifluoromethyl)ketene imine
|
Fu, Xiaoyuan
|
|
1999
|
|
1-6 |
p. 87-91
|
artikel
|
| 6 |
Acetylene-insertion reactions into Pt(II)–H and Pt(II)–SiH3 bonds. An ab initio MO study and analysis based on the vibronic coupling model
|
Sugimoto, Manabu
|
|
1999
|
|
1-6 |
p. 377-384
|
artikel
|
| 7 |
A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry
|
Lafuente, Pilar
|
|
1999
|
|
1-6 |
p. 309-316
|
artikel
|
| 8 |
An ab initio study of electrophilic aromatic substitution
|
Wang, Daniel Zerong
|
|
1999
|
|
1-6 |
p. 78-86
|
artikel
|
| 9 |
Argon-matrix-isolation Raman spectra and density functional study of 1,3-butadiene conformers
|
Choi, Cheol Ho
|
|
1999
|
|
1-6 |
p. 196-206
|
artikel
|
| 10 |
A selection of the most important publications of Professor Kenichi Fukui
|
,
|
|
1999
|
|
1-6 |
p. 12
|
artikel
|
| 11 |
Atomic electron-pair distances and subshell radii in position and momentum space
|
Koga, Toshikatsu
|
|
1999
|
|
1-6 |
p. 39-48
|
artikel
|
| 12 |
Bis-periazulene: a simple Kekulé biradical with a triplet ground state
|
Nendel, Maja
|
|
1999
|
|
1-6 |
p. 397-400
|
artikel
|
| 13 |
Chemical potential inequality principle
|
Tachibana, Akitomo
|
|
1999
|
|
1-6 |
p. 188-195
|
artikel
|
| 14 |
Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system
|
Xu, X.
|
|
1999
|
|
1-6 |
p. 170-179
|
artikel
|
| 15 |
Conformations of ethyl esters versus thiolesters
|
Bohn, Robert K.
|
|
1999
|
|
1-6 |
p. 272-278
|
artikel
|
| 16 |
Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr
|
Koga, Toshikatsu
|
|
1999
|
|
1-6 |
p. 105-111
|
artikel
|
| 17 |
Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies
|
Parkinson, Christopher J.
|
|
1999
|
|
1-6 |
p. 92-96
|
artikel
|
| 18 |
Density functional study of ethylene oxidation on an Ag(111) surface
|
Kobayashi, Hisayoshi
|
|
1999
|
|
1-6 |
p. 237-243
|
artikel
|
| 19 |
Density functional study on zerovalent lanthanide bis(arene)-sandwich complexes
|
Lu, Hai-gang
|
|
1999
|
|
1-6 |
p. 121-126
|
artikel
|
| 20 |
Development and applications of a relaxation-inducing cluster expansion theory for treating strong relaxation and differential correlation effects
|
Jana, Debasis
|
|
1999
|
|
1-6 |
p. 317-327
|
artikel
|
| 21 |
Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials
|
Seo, Dong-Kyun
|
|
1999
|
|
1-6 |
p. 23-32
|
artikel
|
| 22 |
Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory
|
Nakatsuji, Hiroshi
|
|
1999
|
|
1-6 |
p. 97-104
|
artikel
|
| 23 |
Frontier-orbital analyses of ketene [2+2] cycloadditions
|
Yamabe, Shinichi
|
|
1999
|
|
1-6 |
p. 139-146
|
artikel
|
| 24 |
Generalization of coupled-cluster response theory to multireference expansion spaces: application of the coupled-cluster singles and doubles effective Hamiltonian
|
Ten-no, Seiichiro
|
|
1999
|
|
1-6 |
p. 252-261
|
artikel
|
| 25 |
Generalized extended empirical bond-order dependent force fields including nonbond interactions
|
Che, Jianwei
|
|
1999
|
|
1-6 |
p. 346-354
|
artikel
|
| 26 |
Inhibition mechanism of flavin by deprenyl as an acetylenic irreversible inhibitor
|
Nakai, Sachiko
|
|
1999
|
|
1-6 |
p. 147-160
|
artikel
|
| 27 |
Kenichi Fukui: recollections of a friendship
|
Parr, Robert G.
|
|
1999
|
|
1-6 |
p. 4-6
|
artikel
|
| 28 |
META 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons
|
Klopman, Gilles
|
|
1999
|
|
1-6 |
p. 33-38
|
artikel
|
| 29 |
Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry
|
Imamura, Akira
|
|
1999
|
|
1-6 |
p. 180-187
|
artikel
|
| 30 |
New approaches to chiral discrimination in coupling between molecules
|
Craig, D. P.
|
|
1999
|
|
1-6 |
p. 112-120
|
artikel
|
| 31 |
Orbital phase control of the conformations of α- and β-substituted enamines and vinyl ethers
|
Inagaki, Satoshi
|
|
1999
|
|
1-6 |
p. 65-71
|
artikel
|
| 32 |
Personal history of Professor Kenichi Fukui
|
,
|
|
1999
|
|
1-6 |
p. 3
|
artikel
|
| 33 |
Prof. Kenichi Fukui 1918–1998 Theoretical chemist who created the fundamental theory of chemical reactivity
|
Yonezawa, Teijiro
|
|
1999
|
|
1-6 |
p. 9-11
|
artikel
|
| 34 |
Publications of Professor Kenichi Fukui
|
,
|
|
1999
|
|
1-6 |
p. 13-22
|
artikel
|
| 35 |
Recollecting many years of friendship with Professor Kenichi Fukui
|
Nagakura, Saburo
|
|
1999
|
|
1-6 |
p. 7-8
|
artikel
|
| 36 |
Revisiting superdelocalizability. Mathematical stability of reactivity indices
|
Hosoya, Haruo
|
|
1999
|
|
1-6 |
p. 293-299
|
artikel
|
| 37 |
RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution
|
Naka, Kazunari
|
|
1999
|
|
1-6 |
p. 165-169
|
artikel
|
| 38 |
SAC-CI general-R study of the ionization spectrum of HCl
|
Ehara, M.
|
|
1999
|
|
1-6 |
p. 161-164
|
artikel
|
| 39 |
Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets
|
Yamaguchi, K.
|
|
1999
|
|
1-6 |
p. 328-345
|
artikel
|
| 40 |
The catalyzed hydrosilation reaction: substituent effects
|
Bode, Brett M.
|
|
1999
|
|
1-6 |
p. 366-376
|
artikel
|
| 41 |
The Lewis basicity of nitrido complexes. Theoretical investigation of the structure and bonding of Cl2 (PH3)3ReN–X (X = BH3, BCl3, BBr3, AlH3, AlCl3, AlBr3, GaH3, GaCl3, GaBr3, O, S, Se, Te)
|
Vyboishchikov, Sergei F.
|
|
1999
|
|
1-6 |
p. 300-308
|
artikel
|
| 42 |
Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system
|
Ehara, Masahiro
|
|
1999
|
|
1-6 |
p. 226-236
|
artikel
|
| 43 |
Theoretical study of the valence π → π* excited states of polyacenes: anthracene and naphthacene
|
Kawashima, Yukio
|
|
1999
|
|
1-6 |
p. 49-64
|
artikel
|
| 44 |
Theoretical study on decomposition of γ-halo allylalkoxide and β-halo acrylate ions
|
Hori, Kenzi
|
|
1999
|
|
1-6 |
p. 244-251
|
artikel
|
| 45 |
Thermodynamic behavior of an area-preserving multibaker map with energy
|
Tasaki, S.
|
|
1999
|
|
1-6 |
p. 385-396
|
artikel
|
| 46 |
The spin-forbidden reaction CH(2∏) + N2→ HCN + N(4S) revisited I. Ab initio study of the potential energy surfaces
|
Cui, Qiang
|
|
1999
|
|
1-6 |
p. 127-133
|
artikel
|
| 47 |
The topology of catchment regions of potential energy hypersurfaces
|
Mezey, Paul G.
|
|
1999
|
|
1-6 |
p. 279-284
|
artikel
|
| 48 |
Topological structures of tetrahedral (Td and T) fullerenes with hexagonal and triangular faces and their vibration and NMR spectra
|
Tang, Au Chin
|
|
1999
|
|
1-6 |
p. 72-77
|
artikel
|
| 49 |
Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes
|
Aihara, Jun-ichi
|
|
1999
|
|
1-6 |
p. 134-138
|
artikel
|
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