pp 89-89 April 1994

Editor’s note

V Krishnan

pp 90-90 April 1994

Foreword

Shridhar R Gadre

pp 91-102 April 1994

Density approximation to the average Hartree-Fock exchange potential for atoms

O V Gritsenko A Rubio L C Balbás J A Alonso

pp 103-110 April 1994

Polarizability as a local functional of the electron density

Libero J Bartolotti

pp 111-121 April 1994

Treatment of Be⁺ (1_s^{− 1})²S Auger resonance with different decouplings of the dilated electron propagator

Milan N Medikeri Manoj K Mishra

pp 123-131 April 1994

Electron-electron coalescence and interelectronic log-moments in atomic systems

Toshikatsu Koga J C Angulo J S Dehesa

pp 133-142 April 1994

Atomic moment densities in position and momentum spaces

Hartmut Schmider Robin P Sagar Vedene H Smith

pp 143-147 April 1994

A theoretical study of the reactivity of carbon monoxide with cyclobutadiene

Fateh S Nandel Dharam V S Jain

pp 149-161 April 1994

Quantum mechanical calculations on dopamine D2-receptor antagonists: Conformation of remoxipride, eticlopride and NCQ 115

Anil Saran Evans Coutinho

pp 163-168 April 1994

Parametric method three (PM3) study of the tautomerization of 2- pyridone systems

Ashok N K Ray

pp 169-181 April 1994

Electronic structure study of the reactivity centres in Ti₈C₁₂ clusters

G Naga Srinivas Hotha Srinivas Eluvathingal D Jemmis

pp 183-193 April 1994

The Fukui function of an atom in a molecule: A criterion to characterize the reactive sites of chemical species

Francisco Méndez José l Gázquez

pp 195-207 April 1994

Solvation forces in ionic and neutral liquids: A density functional approach

Chandra N Patra Swapan K Ghosh

pp 209-216 April 1994

ApproximatelyN-representable density functional density matrices: The case of largeN

A Soirat M Flocco L Massa

pp 217-227 April 1994

Density functional theory as thermodynamics

Á Nagy Robert G Parr

pp 229-249 April 1994

A dynamical study of the principle of maximum hardness

P K Chattaraj S Nath

pp 251-258 April 1994

Integral and regional virial theorems in density functional theory

Á Nagy

pp 259-266 April 1994

Ab initio study of α- and β- silyl substituent effects on vinyl radicals

S Lalitha Jayaraman Chandrasekhar

pp 267-275 April 1994

Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactions

Jane S Murray Kim Paulsen Peter Politzer

pp 277-282 April 1994

Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine

C G Mohan P C Mishra

pp 283-302 April 1994

Topography of approximate molecular electrostatic potentials

Karl Jug Christian Kölle

pp 303-314 April 1994

A “critical” appraisal of electrostatic charge models for molecules

Shridhar R Gadre Savita S Pundlik Indira H Shrivastava

pp 315-326 April 1994

Ab-initio SCF study of the nature of bonding in neutral and cationic silicon hydrides and analogous carbon compounds

P K Nandi A Misra A B Sannigrahi

pp 327-337 April 1994

Interaction energy contours of molecules as probed by a test atom

Koichi Ohno Shinji Sunada

pp 339-351 April 1994

Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides

P Mohandas Surjit Singh J Chandrasekhar

pp 353-378 April 1994

Intermediate hardness decoupling schemes for chemical reactivity

R F Nalewajski J Korchowiec A Michalak

pp 379-385 April 1994

Configuration space truncation scheme for Hubbard Hamiltonian

M A Huda Ahsan C R Sarma

pp 387-392 April 1994

Stationary coupled cluster response: Role of cubic terms in molecular properties

Nayana Vaval Keya Ghose Priya Nair Sourav Pal

pp 393-405 April 1994

Origin of the insulating state in NaCuO₂

Seva Nimkar N Shanthi D D Sarma

pp 407-432 April 1994

On optimal mean-field descriptions in finite-temperature many-body theories: Use of thermal Brillouin and Bruckner conditions

G Sanyal Sk H Mandal D Mukherjee

pp 433-443 April 1994

Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model

Y Anusooya S Ramasesha

pp 445-466 April 1994

Relativistic quantum chemistry and rigorous variational analysis

Sambhu N Datta

pp 467-477 April 1994

Temperature-dependence of time-dependent friction and electric field fluctuations

K R Sivaprasad V Prasad K Manjula Devi B L Tembe

pp 479-492 April 1994

Dynamics from time series: Iteration maps in correlation space

M S Gopinathan

pp 493-505 April 1994

Diffusion-reaction approach to electronic relaxation in solution. Exact solution for delta function sink models

K L Sebastian

pp 507-519 April 1994

Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations

Jiali Gao

pp 521-530 April 1994

Complex dynamics of atomic clusters

Saroj K Nayak Ramakrishna Ramaswamy

pp 531-538 April 1994

Three-dimensional time-dependent quantum mechanical study of the reaction He + H₂⁺ → HeH⁺ + H

N Balakrishnan N Sathyamurthy

pp 539-551 April 1994

Lattice gas automata: A tool for exploring dynamical processes

Harjinder Singh Siddhartha Singh B M Deb

pp 553-568 April 1994

Time-dependent Fourier grid Hamiltonian method for modelling real-time quantum dynamics: Theoretical models and applications

Satrajit Adhikari S P Bhattacharyya

pp 569-577 April 1994

A Gaussian wavepacket propagation study of non-adiabatic dynamics

G Madhavi Sastry M Durga Prasad

pp 579-589 April 1994

Effect of the valine-threonine constraint on the dynamics of the proline helix — A molecular dynamics study

S Shobana Gautham Nadig Saraswathi Vishveshwara