Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 85 Number 1-3 1993 Alberte Pullman honorary issue G. Berthier, J. Michl Forword 1 P. S. Subramanian, D. L. Beveridge A Monte Carlo simulation study of the aqueous hydration of d(CGCGCG) in Z form 3 A. Saran, L. N. Patnaik Molecular orbital studies on nucleoside antibiotics. X. Conformation of nebularine and isoguanosine 17 T. Nakajima, M. Kataoka A new theoretical approach to the empirical resonance energies of the aromatic hydrocarbons 27 J. Avery, F. Antonsen Evaluation of angular integrals by harmonic projection 33 M. von Arnim, S. D. Peyerimhoff Ab initio study of the stability of [n]paracyclophanes and their Dewar benzene-type isomers 43 S. Fraga, S. E. Thornton Theoretical studies of peptidic structures. Environmental effects 61 F. Bockisch, J.-C. Rayez, H. Dreeskamp, D. Liotard, B. Duguay Theoretical studies of [n]paracyclophanes and their valence isomers. II. Study of the reactions of benzene, [6]- and [7]paracyclophanes to their Dewar benzene and prismane isomers in the ground state 69 J. Berges, J. Caillet, J. Langlet, Z. Abedinzadeh Theoretical study of the structure of the glutathione-hydrogen peroxide complex 87 J. Fernandez Rico, R. Lopez, G. Ramirez, J. I. Fernandez-Alonso Auxiliary functions for Slater molecular integrals 101 G. Del Re Reactivity indices: Remarks on present state and prospects 109 L. Bouslama, H. Mestdagh, C. Rolando, M. Suard Association of metal cations with alkanes: Na(CH_4)^+ versus Cu(CH4)^+ as molecular models 121 P. Politzer, J. M. Seminario, M. C. Concha, J. S. Murray Some applications of local density functional theory to the calculation of reaction energetics 127 P.-0. Loewdin On operator inequalities as tools in quantum theory 137 G. Leroy, M. Sana, C. Wilante Evaluation of the bond energy terms for the various types of boron-nitrogen bonds 155 G. Alagona, R. Cammi, C. Ghio, J. Tomasi Molecular interactions in a homogeneous electric field: the (HF)_2 complex 167 W. Viviani, J.-L. Rivall, I. G. Csizmadia Peptide models. II. Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analogues 189 J. Jortner, N. Ben-Horin, D. Scharf Nonrigid large van der Waals molecules 199 W. A. Sokalski, M. Shibata, R. L. Ornstein, R. Rein Point charge representation of multicenter multipole moments in calculation of electrostatic properties 209 O. Tapia, O. Jacob, F. Colonna Transition structures for carbon dioxide and formaldehyde hydroxylation reactions in the coordinate sphere of zinc 217 A. Goldblum, M. Glick, A. Rayan Determining proton positions in a enzyme-inhibitor complex is a first step for theoretical mechanistic studies of aspartic proteinases 231 Indexed in Current Contents TCHAAM 85(1-3)1-248 March 1993 -------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 85 Number 4 1993 D. Heinemann, A. Rosen Basis-independent potential energy curves for the neutral diatomics of Li, Na and K evaluated by means of Hartree-Fock and different density functional potentials 249 C. W. Bauschlicher Jr., H. Partridge On the invariance of the configuration interaction energy with respect to orbital rotations 255 D. L. Cooper, J. Gerratt, M. Raimondi, M. Sironi Expansion of the spin-coupled wavefunction in Slater determinants 261 D. Maynau A statistical treatment of large configuration interaction eigenvectors. Tests on model Hamiltonians and on classical MO- CI calculations 271 J. H. Langenberg, R J. A. Ruttink Optimization of both resonance structures of the glyoxal radical cation by means of the Valence Bond Self-Consistent Field method 285 Zhi He, D. Cremer Analysis of coupled cluster methods. II. What is the best way to account for triple excitations in coupled cluster theory? 305 Indexed in Current Contents TCHAAM 85 (4) 249-324 April 1993 --------------------------------------------------------------- Theoretica Chimica Acta A Journal for Structure, Dynamics and Radiation Volume 85 Number 5 1993 M. Molski, J. Konarski A nonlinear Hamiltonian describing the rovibrational states of diatomic molecules 325 P. Hansen, M. Zheng Normal components of benzenoid systems 335 L. G. M. Pettersson, T. Faxen Massively parallel direct SCF calculations on large metal clusters: Ni_5-Ni_481 345 T. Koga, A. J. Thakkar Optimal single-zeta description for the atoms Al through Xe 363 A. K. Das, P. K. Mukherjee Singly excited bound states in continuum: a time-dependent perturbation approach 371 K. Balasubramanian Imminant polynomials of graphs 379 T. Koga, A. J. Thakkar Medium-size Gaussian basis sets for hydrogen through argon 391 J. J. W. McDouall Dynamic correlation for biorthogonal valence bond references states 395 Book review Announcements TCHAAM 85 (5) 325-408 May 1993