Volume 106; Issue 2

Journal of Chemical Sciences

Volume 106; Issue 2

1

Editor’s note

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 26 KB

english, 1994

2

Foreword

Shridhar R. Gadre

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 37 KB

english, 1994

3

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

O. V. Gritsenko, A. Rubio, L. C. Balbás, J. A. Alonso

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 592 KB

english, 1994

4

Polarizability as a local functional of the electron density

Libero J. Bartolotti

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 384 KB

english, 1994

5

Treatment of Be+(1s− 1)2S Auger resonance with different decouplings of the dilated electron propagator

Milan N. Medikeri, Manoj K. Mishra

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 531 KB

english, 1994

6

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

Toshikatsu Koga, J. C. Angulo, J. S. Dehesa

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 404 KB

english, 1994

7

Atomic moment densities in position and momentum spaces

Hartmut Schmider, Robin P. Sagar, Vedene H. Smith

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 488 KB

english, 1994

8

A theoretical study of the reactivity of carbon monoxide with cyclobutadiene

Fateh S. Nandel, Dharam V. S. Jain

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 239 KB

english, 1994

9

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

Anil Saran, Evans Coutinho

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 494 KB

english, 1994

10

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

Ashok, N. K. Ray

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 252 KB

english, 1994

11

Electronic structure study of the reactivity centres in Ti8C12clusters

G. Naga Srinivas, Hotha Srinivas, Eluvathingal D. Jemmis

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 536 KB

english, 1994

12

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

Francisco Méndez, José l Gázquez

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 586 KB

english, 1994

13

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

Chandra N. Patra, Swapan K. Ghosh

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 586 KB

english, 1994

14

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

A. Soirat, M. Flocco, L. Massa

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 350 KB

english, 1994

15

Density functional theory as thermodynamics

Á. Nagy, Robert G. Parr

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 474 KB

english, 1994

16

A dynamical study of the principle of maximum hardness

P. K. Chattaraj, S. Nath

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 2.91 MB

english, 1994

17

Integral and regional virial theorems in density functional theory

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 231 KB

english, 1994

18

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

S. Lalitha, Jayaraman Chandrasekhar

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 445 KB

english, 1994

19

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

Jane S. Murray, Kim Paulsen, Peter Politzer

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 742 KB

english, 1994

20

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

C. G. Mohan, P. C. Mishra

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 334 KB

english, 1994

21

Topography of approximate molecular electrostatic potentials

Karl Jug, Christian Kölle

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 794 KB

english, 1994

22

A “critical” appraisal of electrostatic charge models for molecules

Shridhar R. Gadre, Savita S. Pundlik, Indira H. Shrivastava

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 1.69 MB

english, 1994

23

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

P. K. Nandi, A. Misra, A. B. Sannigrahi

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 689 KB

english, 1994

24

Interaction energy contours of molecules as probed by a test atom

Koichi Ohno, Shinji Sunada

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 465 KB

english, 1994

25

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

P. Mohandas, Surjit Singh, J. Chandrasekhar

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 683 KB

english, 1994

26

Intermediate hardness decoupling schemes for chemical reactivity

R. F. Nalewajski, J. Korchowiec, A. Michalak

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 1.41 MB

english, 1994

27

Configuration space truncation scheme for Hubbard Hamiltonian

M. A. Huda Ahsan, C. R. Sarma

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 315 KB

english, 1994

28

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

Nayana Vaval, Keya Ghose, Priya Nair, Sourav Pal

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 348 KB

english, 1994

29

Origin of the insulating state in NaCuO2

Seva Nimkar, N. Shanthi, D. D. Sarma

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 697 KB

english, 1994

30

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

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 1.18 MB

english, 1994

31

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

Y. Anusooya, S. Ramasesha

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 500 KB

english, 1994

32

Relativistic quantum chemistry and rigorous variational analysis

Sambhu N. Datta

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 1.22 MB

english, 1994

33

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

K. R. Sivaprasad, V. Prasad, K. Manjula Devi, B. L. Tembe

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 627 KB

english, 1994

34

Dynamics from time series: Iteration maps in correlation space

M. S. Gopinathan

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 544 KB

english, 1994

35

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

K. L. Sebastian

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 578 KB

english, 1994

36

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

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 686 KB

english, 1994

37

Complex dynamics of atomic clusters

Saroj K. Nayak, Ramakrishna Ramaswamy

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 496 KB

english, 1994

38

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

N. Balakrishnan, N. Sathyamurthy

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 436 KB

english, 1994

39

Lattice gas automata: A tool for exploring dynamical processes

Harjinder Singh, Siddhartha Singh, B. M. Deb

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 781 KB

english, 1994

40

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

Satrajit Adhikari, S. P. Bhattacharyya

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 711 KB

english, 1994

41

A Gaussian wavepacket propagation study of non-adiabatic dynamics

G. Madhavi Sastry, M. Durga Prasad

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 417 KB

english, 1994

42

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

S. Shobana, Gautham Nadig, Saraswathi Vishveshwara

Journal:

Journal of Chemical Sciences

Year:

1994

Language:

english

File:

PDF, 493 KB

english, 1994

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