Table Of Content

Journal of Molecular Structure (Theochem), 226 (1991) 365 Elsevier Science Publishers B.V., Amsterdam AUTHOR INDEX Avnir, D. 211 Hodges, R.S. 87 Paddon-Row, M.N. 285 Huhta, D. 99 Parker, J.M.R. 87 Baptist, S. 99 Bartha, F. 351 Jaurégui, E.A. 327 Birner, P. 223 Rios, M.A. 181, 303 Bogar, F. 351 Kapuy, E. 351 Rodriquez, J. 303 Karpfen, A. 223 Ciuffo, G.M. 327 Khalil, M. 73 San Fabian, E. 87 Kohler, H.-J. 223 Sana, M. 307 Daudel, R. 351 Koulis, M. 1 Silvi, B. 129 De Alti, G. 265 Kovach, I.M. 99 Decleva, P. 265 Kozmutza, C. 351 Smith, Jr., V.H. 73 Subra, R. 251 Krusic, P.J. 251 Edgecombe, K.E. 157 Surjan, P.R. 39, 47 Enriz, R.D. 327 Leroy, G. 307 Szalay, P.G. 351 Li, W.-K. 285 Fernandez, B. 181 Lischka, H. 223 Tapai, O. 59 Fraga, S. 87 Lisini, A. 265 Thornton, S. 87 Fronzoni, G. 265 Liu (Liu Fan), F. 197 Grana, A.M. 303 Mattar, S.M. 147 Weaver, D.F. 73 Grand, A. 251 Mayer, I. 47 Wong, S.S. 285 Meath, W.J. 1 Hameka, H.F. 241 Meyeer, A.Y. 211 Hamilton, W. 147 Zhan, C.-G. 339 Hanson, L.K. 111 Noodleman, L. 251 Zheng, F. 339 Journal of Molecular Structure (Theochem), 226 (1991) 366-368 Elsevier Science Publishers B.V., Amsterdam SUBJECT INDEX Active site interactions distortion. A chirality measure 211 Active site interactions in hydrated tryp- Cimetidine sin-organophosphate adducts: a YETI Theoretical study of cimetidine and rigid molecular mechanics study 99 analogues 327 Alcohols Co(CO);NO Theoretical prediction of structures and Theoretical study of the electronic struc- infrared frequencies. Part II. Alcohols and ture and photoelectron spectra of Ni(CO),4, ethers 241 Co(CO);NO, Fe(CO).(NO)., MnCo- AIH, radical (NO), and Cr(NO), 265 On the structure and stability of the AlH, Cr(NO), radical and its potential energy surface for Theoretical study of the electronic struc- rearrangement and dissociation: an ab in- ture and photoelectron spectra of Ni(CO),4, itio MO study 285 Co(CO);NO, Fe(CO).(NO)z, MnCO- All-trans conjugated polyenes (NO), and Cr(NO), 265 The transferability of some molecular properties in all-trans conjugated polyenes Dissociation 351 On the structure and stability of the AIH, AM1 semi-empirical quantum mechanical radical and its potential energy surface for study rearrangement and dissociation: an ab in- An AM1 semi-empirical quantum me- itio MO study 285 chanical study of the polyhydration of amino acid side chains 73 Electrochromic effects Amino acid side chains Environmentally induced spectral shifts of An AM1 semi-empirical quantum me- oxidized lumiflavin: charge transfer and chanical study of the polyhydration of electrochromic effects 111 amino acid side chains 73 Electron density analysis A topological electron density analysis of Biorthogonal perturbation theory tricoordinate phosphorus inversion Intermolecular interactions: biorthogonal processes 157 perturbation theory revisited 47 Enthalpies of formation Block diagonalization Theoretical thermochemistry. The en- The canonical orthogonalization of AO thalpies of formation of some XH,, and basis set and block diagonalization of the XYH,, compounds 307 Hamiltonian matrix 339 Ethers Theoretical prediction of structures and Canonical orthogonalization infrared frequencies. Part II. Alcohols and The canonical orthogonalization of AO ethers 241 basis set and block diagonalization of the Extremum method Hamiltonian matrix 339 The extremum method in quantum chem- Charge transfer istry. Part I. Extremum of tr(B™PC) and Environmentally induced spectral shifts of the trace algebra 197 oxidized lumiflavin: charge transfer and electrochromic effects 111 Fe(CO).(NO). Chirality measure Theoretical study of the electronic struc- Quantifying the degree of molecular shape ture and photoelectron spectra of Ni(CO),4, 367 Co(CO);NO, Fe(CO).(NO)., MnCO- ture and photoelectron spectra of Ni(CO),, (NO), and Cr(NO), 265 Co(CO)3;NO, Fe(CO).(NO)., MnCO- Fe(CO); (NO), and Cr(NO), 265 Fe(CO)j radical anion: theoretical study of the electronic structure and magnetic Perturbation operator properties 251 On the perturbation operator in ab initio theories of intermolecular interactions 39 Geochemistry Phosphorus inversion Application of quantum chemistry to geo- A topological electron density analysis of chemistry and geophysics 129 tricoordinate phosphorus inversion Geophysics processes 157 Application of quantum chemistry to geo- Photoelectron spectra chemistry and geophysics 129 Theoretical study of the electronic structure and photoelectron spectra of Ni(CO),, Hydroxy-1-indanone Co(CO),;NO, Fe(CO).(NO)., MnCO- Ab initio study of the structure and tau- (NO), and Cr(NO), 265 tomerism in 7-hydroxy-1-indanone 303 Polyhydration An AM1 semi-empirical quantum me- Infrared frequencies chanical study of the polyhydration of Theoretical prediction of structures and amino acid side chains 73 infrared frequencies. Part II. Alcohols and Polysulfane series ethers 241 An ab initio study of the polysulfane series Intermolecular interactions H.S, to HS, and of S, 223 On the perturbation operator in ab initio Proteins theories of intermolecular interactions 39 Theoretical prediction of secondary struc- Intermolecular potentials tures of proteins using recognition On the construction and use of reliable two- factors 87 and many-body interatomic and intermo- Proton transfer lecular potentials 1 An ab initio study of proton transfer in triose reductone 181 LCAO techniques The ground and some excited state geom- Radical anion etries of vanadium monocarbony] by local- spin-density LCAO techniques 147 Fe(CO); radical anion: theoretical study Lumiflavin of the electronic structure and magnetic Environmentally induced spectral shifts of properties 251 oxidized lumiflavin: charge transfer and Rearrangement electrochromic effects 111 On the structure and stability of the AIH, radical and its potential energy surface for rearrangement and dissociation: an ab in- Magnetic properties itio MO study 285 Fe(CO)j radical anion: theoretical study of the electronic structure and magnetic properties 251 Ss MnCO(NO), An ab initio study of the polysulfane series Theoretical study of the electronic struc- H,S, to HS, and of S, 223 ture and photoelectron spectra of Ni(CO),, Secondary structures Co(CO);NO, Fe(CO).(NO)., MnCo- Theoretical prediction of secondary struc- (NO), and Cr(NO), 265 tures of proteins using recognition factors 87 Ni(CO), Solvent-effect representation Theoretical study of the electronic struc- On the theory of solvent-effect represen- 368 tation. Part I. A generalized self-consis- Vanadium monocarbonyl tent reaction field theory 59 The ground and some excited state geom- etries of vanadium monocarbony] by local- spin-density LCAO techniques 147 Tautomerism Ab initio study of the structure and tau- XH,, tomerism in 7-hydroxy-1-indanone 303 Theoretical thermochemistry. The en- Trace algebra thalpies of formation of some XH,, and The extremum method in quantum chem- XYH,, compounds 307 istry. Part I. Extremum of tr (B™PC) and Bg the trace algebra 197 Theoretical thermochemistry. The en- Triose reductone thalpies of formation of some XH,, and An ab initio study of proton transfer in XYH,, compounds 307 triose reductone 181 Trypsin-organophosphate adduct YETI molecular mechanics Active site interactions in hydrated tryp- Active site interactions in hydrated trypsin-organophosphate adducts: a YETI sin-organophosphate adducts: a YETI molecular mechanics study 99 molecular mechanics study 99