Density approximation to the average Hartree-Fock exchange potential for atoms O. V. GritsenkoA. RubioJ. A. Alonso OriginalPaper Pages: 91 - 102
Polarizability as a local functional of the electron density Libero J. Bartolotti OriginalPaper Pages: 103 - 110
Treatment of Be+ (1 s − 1)2S Auger resonance with different decouplings of the dilated electron propagator Milan N. MedikeriManoj K. Mishra OriginalPaper Pages: 111 - 121
Electron-electron coalescence and interelectronic log-moments in atomic systems Toshikatsu KogaJ. C. AnguloJ. S. Dehesa OriginalPaper Pages: 123 - 131
Atomic moment densities in position and momentum spaces Hartmut SchmiderRobin P. SagarVedene H. Smith OriginalPaper Pages: 133 - 142
A theoretical study of the reactivity of carbon monoxide with cyclobutadiene Fateh S. NandelDharam V. S. Jain OriginalPaper Pages: 143 - 147
Quantum mechanical calculations on dopamine D2-receptor antagonists: Conformation of remoxipride, eticlopride and NCQ 115 Anil SaranEvans Coutinho OriginalPaper Pages: 149 - 161
Parametric method three (PM3) study of the tautomerization of 2- pyridone systems AshokN. K. Ray OriginalPaper Pages: 163 - 168
Electronic structure study of the reactivity centres in Ti8C12 clusters G. Naga SrinivasHotha SrinivasEluvathingal D. Jemmis OriginalPaper Pages: 169 - 181
The Fukui function of an atom in a molecule: A criterion to characterize the reactive sites of chemical species Francisco MéndezJosé l Gázquez OriginalPaper Pages: 183 - 193
Solvation forces in ionic and neutral liquids: A density functional approach Chandra N. PatraSwapan K. Ghosh OriginalPaper Pages: 195 - 207
ApproximatelyN-representable density functional density matrices: The case of largeN A. SoiratM. FloccoL. Massa OriginalPaper Pages: 209 - 216
A dynamical study of the principle of maximum hardness P. K. ChattarajS. Nath OriginalPaper Pages: 229 - 249
Integral and regional virial theorems in density functional theory Á. Nagy OriginalPaper Pages: 251 - 258
Ab initio study of α- and β- silyl substituent effects on vinyl radicals S. LalithaJayaraman Chandrasekhar OriginalPaper Pages: 259 - 266
Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactions Jane S. MurrayKim PaulsenPeter Politzer OriginalPaper Pages: 267 - 275
Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanine C. G. MohanP. C. Mishra OriginalPaper Pages: 277 - 282
Topography of approximate molecular electrostatic potentials Karl JugChristian Kölle OriginalPaper Pages: 283 - 302
A “critical” appraisal of electrostatic charge models for molecules Shridhar R. GadreSavita S. PundlikIndira H. Shrivastava OriginalPaper Pages: 303 - 314
Ab-initio SCF study of the nature of bonding in neutral and cationic silicon hydrides and analogous carbon compounds P. K. NandiA. MisraA. B. Sannigrahi OriginalPaper Pages: 315 - 326
Interaction energy contours of molecules as probed by a test atom Koichi OhnoShinji Sunada OriginalPaper Pages: 327 - 337
Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxides P. MohandasSurjit SinghJ. Chandrasekhar OriginalPaper Pages: 339 - 351
Intermediate hardness decoupling schemes for chemical reactivity R. F. NalewajskiJ. KorchowiecA. Michalak OriginalPaper Pages: 353 - 378
Configuration space truncation scheme for Hubbard Hamiltonian M. A. Huda AhsanC. R. Sarma OriginalPaper Pages: 379 - 385
Stationary coupled cluster response: Role of cubic terms in molecular properties Nayana VavalKeya GhoseSourav Pal OriginalPaper Pages: 387 - 392
Origin of the insulating state in NaCuO2 Seva NimkarN. ShanthiD. D. Sarma OriginalPaper Pages: 393 - 405
On optimal mean-field descriptions in finite-temperature many-body theories: Use of thermal Brillouin and Bruckner conditions G. SanyalSk. H. MandalD. Mukherjee OriginalPaper Pages: 407 - 432
Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model Y. AnusooyaS. Ramasesha OriginalPaper Pages: 433 - 443
Relativistic quantum chemistry and rigorous variational analysis Sambhu N. Datta OriginalPaper Pages: 445 - 466
Temperature-dependence of time-dependent friction and electric field fluctuations K. R. SivaprasadV. PrasadB. L. Tembe OriginalPaper Pages: 467 - 477
Dynamics from time series: Iteration maps in correlation space M. S. Gopinathan OriginalPaper Pages: 479 - 492
Diffusion-reaction approach to electronic relaxation in solution. Exact solution for delta function sink models K. L. Sebastian OriginalPaper Pages: 493 - 505
Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulations Jiali Gao OriginalPaper Pages: 507 - 519
Complex dynamics of atomic clusters Saroj K. NayakRamakrishna Ramaswamy OriginalPaper Pages: 521 - 530
Three-dimensional time-dependent quantum mechanical study of the reaction He + H2 + → HeH+ + H N. BalakrishnanN. Sathyamurthy OriginalPaper Pages: 531 - 538
Lattice gas automata: A tool for exploring dynamical processes Harjinder SinghSiddhartha SinghB. M. Deb OriginalPaper Pages: 539 - 551
Time-dependent Fourier grid Hamiltonian method for modelling real-time quantum dynamics: Theoretical models and applications Satrajit AdhikariS. P. Bhattacharyya OriginalPaper Pages: 553 - 568
A Gaussian wavepacket propagation study of non-adiabatic dynamics G. Madhavi SastryM. Durga Prasad OriginalPaper Pages: 569 - 577
Effect of the valine-threonine constraint on the dynamics of the proline helix — A molecular dynamics study S. ShobanaGautham NadigSaraswathi Vishveshwara OriginalPaper Pages: 579 - 589
