Recollecting many years of friendship with Professor Kenichi Fukui Saburo Nagakura Obituary Pages: 7 - 8
Prof. Kenichi Fukui 1918–1998 Theoretical chemist who created the fundamental theory of chemical reactivity Teijiro YonezawaChikayoshi Nagata Obituary Pages: 9 - 11
Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials Dong-Kyun SeoRoald Hoffmann Regular article Pages: 23 - 32
META 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons Gilles KlopmanMeihua TuBo Tao Fan Regular article Pages: 33 - 38
Atomic electron-pair distances and subshell radii in position and momentum space Toshikatsu KogaHisashi Matsuyama Regular article Pages: 39 - 48
Theoretical study of the valence π → π* excited states of polyacenes: anthracene and naphthacene Yukio KawashimaTomohiro HashimotoKimihiko Hirao Regular article Pages: 49 - 64
Orbital phase control of the conformations of α- and β-substituted enamines and vinyl ethers Satoshi InagakiShigenori Ohashi Regular article Pages: 65 - 71
Topological structures of tetrahedral (Td and T) fullerenes with hexagonal and triangular faces and their vibration and NMR spectra Au Chin TangQian Shu Li Regular article Pages: 72 - 77
An ab initio study of electrophilic aromatic substitution Daniel Zerong WangAndrew Streitwieser Regular article Pages: 78 - 86
Ab initio studies on the mechanism of dimerization reactions of ketene imine and bis(trifluoromethyl)ketene imine Xiaoyuan FuYan WangDecai Fang Regular article Pages: 87 - 91
Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies Christopher J. ParkinsonPaul M. MayerLeo Radom Regular article Pages: 92 - 96
Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory Hiroshi Nakatsuji Regular article Pages: 97 - 104
Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr Toshikatsu KogaHiroshi TatewakiYasuharu Satoh Regular article Pages: 105 - 111
New approaches to chiral discrimination in coupling between molecules D. P. CraigT. Thirunamachandran Regular article Pages: 112 - 120
Density functional study on zerovalent lanthanide bis(arene)-sandwich complexes Hai-gang LuLe-min Li Regular article Pages: 121 - 126
The spin-forbidden reaction CH(2∏) + N2→ HCN + N(4S) revisited I. Ab initio study of the potential energy surfaces Qiang CuiKeiji Morokuma Regular article Pages: 127 - 133
Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes Jun-ichi Aihara Regular article Pages: 134 - 138
Frontier-orbital analyses of ketene [2+2] cycloadditions Shinichi YamabeKayoko KuwataTsutomu Minato Regular article Pages: 139 - 146
Inhibition mechanism of flavin by deprenyl as an acetylenic irreversible inhibitor Sachiko NakaiFumio YonedaKenichi Fukui Regular article Pages: 147 - 160
SAC-CI general-R study of the ionization spectrum of HCl M. EharaP. TomaselloH. Nakatsuji Regular article Pages: 161 - 164
RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution Kazunari NakaHirofumi SatoShigeki Kato Regular article Pages: 165 - 169
Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system X. XuH. NakatsujiQ. E. Zhang Regular article Pages: 170 - 179
Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry Akira ImamuraYuuichi OrimotoYuriko Aoki Regular article Pages: 180 - 187
Argon-matrix-isolation Raman spectra and density functional study of 1,3-butadiene conformers Cheol Ho ChoiMiklos KerteszJosef Michl Regular article Pages: 196 - 206
Ab initio calculations find 2,2-disilylcyclopentane-1,3-diyl is a singlet diradical with a high barrier to ring closure William T. G. JohnsonDavid A. HrovatWeston Thatcher Borden Regular article Pages: 207 - 225
Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system Masahiro EharaKoichi Yamashita Regular article Pages: 226 - 236
Density functional study of ethylene oxidation on an Ag(111) surface Hisayoshi KobayashiKatsumi NakashiroTomoatsu Iwakuwa Regular article Pages: 237 - 243
Theoretical study on decomposition of γ-halo allylalkoxide and β-halo acrylate ions Kenzi HoriNobuhisa SaitohTsugio Kitamura Regular article Pages: 244 - 251
Generalization of coupled-cluster response theory to multireference expansion spaces: application of the coupled-cluster singles and doubles effective Hamiltonian Seiichiro Ten-noSuehiro IwataDebashis Mukherjee Regular article Pages: 252 - 261
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 Misako AidaHiroshi YamatakaMichel Dupuis Regular article Pages: 262 - 271
Conformations of ethyl esters versus thiolesters Robert K. BohnKenneth B. Wiberg Regular article Pages: 272 - 278
The topology of catchment regions of potential energy hypersurfaces Paul G. Mezey Regular article Pages: 279 - 284
Ab initio MO study of ethylene insertion into the Sm–C bond of H2SiCp2SmCH3 Nobuaki Koga Regular article Pages: 285 - 292
Revisiting superdelocalizability. Mathematical stability of reactivity indices Haruo HosoyaSayaka Iwata Regular article Pages: 293 - 299
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) Sergei F. VyboishchikovGernot Frenking Regular article Pages: 300 - 308
A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry Pilar LafuenteJuan J. NovoaMichael A. Robb Regular article Pages: 309 - 316
Development and applications of a relaxation-inducing cluster expansion theory for treating strong relaxation and differential correlation effects Debasis JanaBarun BandyopadhyayDebashis Mukherjee Regular article Pages: 317 - 327
Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets K. YamaguchiS. YamanakaY. Yoshioka Regular article Pages: 328 - 345
Generalized extended empirical bond-order dependent force fields including nonbond interactions Jianwei CheTahir ÇağınWilliam A. Goddard III Regular article Pages: 346 - 354
Ab initio molecular orbital study of the flavin-catalyzed dehydrogenation reaction of glycine - protein transport channel driving hydride-transfer mechanism Kichisuke NishimotoKeiko HigashimuraToshio Asada Regular article Pages: 355 - 365
The catalyzed hydrosilation reaction: substituent effects Brett M. BodeMark S. Gordon Regular article Pages: 366 - 376
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 Manabu SugimotoIchiro YamasakiShigeyoshi Sakaki Regular article Pages: 377 - 384
Thermodynamic behavior of an area-preserving multibaker map with energy S. TasakiP. Gaspard Regular article Pages: 385 - 396
Bis-periazulene: a simple Kekulé biradical with a triplet ground state Maja NendelBernd GoldfussUdo Grieser Regular article Pages: 397 - 400
