Polarizability as a local functional of the electron density (Unknown)
- New search for: Bartolotti, L. J.
- New search for: Bartolotti, L. J.
In:
Theoretical Models for Molecular Structure Properties and Dynamics
2
;
103
;
1994
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ISSN:
- Article (Journal) / Print
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Title:Polarizability as a local functional of the electron density
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Contributors:Bartolotti, L. J. ( author )
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Published in:PROCEEDINGS- INDIAN ACADEMY OF SCIENCES CHEMICAL SCIENCES ; 106, 2 ; 103
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Publisher:
- New search for: INDIAN ACADEMY OF SCIENCES
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Publication date:1994-01-01
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Size:103 pages
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ISSN:
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Type of media:Article (Journal)
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Type of material:Print
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Language:Unknown
- New search for: 540
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Classification:
DDC: 540 -
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Table of contents – Volume 106, Issue 2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 89
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Editor’s noteKrishnan, V. et al. | 1994
- 90
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ForewordGadre, Shridhar R. et al. | 1994
- 91
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Density approximation to the average Hartree-Fock exchange potential for atomsGritsenko, O. V. / Rubio, A. / Balbás, L. C. / Alonso, J. A. et al. | 1994
- 103
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Polarizability as a local functional of the electron densityBartolotti, Libero J. et al. | 1994
- 111
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Treatment of Be+ (1 s − 1)2S Auger resonance with different decouplings of the dilated electron propagatorMedikeri, Milan N. / Mishra, Manoj K. et al. | 1994
- 111
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Treatment of Be^+ (1s^-^1)^2 Auger resonance with different decouplings of the dilated electron propagatorMedikeri, M. N. / Mishra, M. K. et al. | 1994
- 123
-
Electron-electron coalescence and interelectronic log-moments in atomic systemsKoga, Toshikatsu / Angulo, J. C. / Dehesa, J. S. et al. | 1994
- 133
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Atomic moment densities in position and momentum spacesSchmider, Hartmut / Sagar, Robin P. / Smith, Vedene H. et al. | 1994
- 143
-
A theoretical study of the reactivity of carbon monoxide with cyclobutadieneNandel, Fateh S. / Jain, Dharam V. S. et al. | 1994
- 149
-
Quantum mechanical calculations on dopamine D2-receptor antagonists: Conformation of remoxipride, eticlopride and NCQ 115Saran, Anil / Coutinho, Evans et al. | 1994
- 163
-
Parametric method three (PM3) study of the tautomerization of 2- pyridone systemsAshok / Ray, N. K. et al. | 1994
- 169
-
Electronic structure study of the reactivity centres in Ti8C12 clustersSrinivas, G. Naga / Srinivas, Hotha / Jemmis, Eluvathingal D. et al. | 1994
- 183
-
The Fukui function of an atom in a molecule: A criterion to characterize the reactive sites of chemical speciesMéndez, Francisco / Gázquez, José l et al. | 1994
- 195
-
Solvation forces in ionic and neutral liquids: A density functional approachPatra, Chandra N. / Ghosh, Swapan K. et al. | 1994
- 209
-
ApproximatelyN-representable density functional density matrices: The case of largeNSoirat, A. / Flocco, M. / Massa, L. et al. | 1994
- 217
-
Density functional theory as thermodynamicsNagy, Á. / Parr, Robert G. et al. | 1994
- 229
-
A dynamical study of the principle of maximum hardnessChattaraj, P. K. / Nath, S. et al. | 1994
- 251
-
Integral and regional virial theorems in density functional theoryNagy, Á. et al. | 1994
- 259
-
Ab initio study of α- and β- silyl substituent effects on vinyl radicalsLalitha, S. / Chandrasekhar, Jayaraman et al. | 1994
- 267
-
Molecular surface electrostatic potentials in the analysis of non-hydrogen-bonding noncovalent interactionsMurray, Jane S. / Paulsen, Kim / Politzer, Peter et al. | 1994
- 277
-
Molecular electric field mapping of some anions and cations of 2- aminopurine and 6- thioguanineMohan, C. G. / Mishra, P. C. et al. | 1994
- 283
-
Topography of approximate molecular electrostatic potentialsJug, Karl / Kölle, Christian et al. | 1994
- 283
-
Topology of approximate molecular electrostatic potentialsJug, K. / Koelle, C. et al. | 1994
- 303
-
A “critical” appraisal of electrostatic charge models for moleculesGadre, Shridhar R. / Pundlik, Savita S. / Shrivastava, Indira H. et al. | 1994
- 315
-
Ab-initio SCF study of the nature of bonding in neutral and cationic silicon hydrides and analogous carbon compoundsNandi, P. K. / Misra, A. / Sannigrahi, A. B. et al. | 1994
- 327
-
Interaction energy contours of molecules as probed by a test atomOhno, Koichi / Sunada, Shinji et al. | 1994
- 339
-
Ab initio molecular orbital calculations on ion pair-water complexes of metal halides and oxidesMohandas, P. / Singh, Surjit / Chandrasekhar, J. et al. | 1994
- 353
-
Intermediate hardness decoupling schemes for chemical reactivityNalewajski, R. F. / Korchowiec, J. / Michalak, A. et al. | 1994
- 379
-
Configuration space truncation scheme for Hubbard HamiltonianAhsan, M. A. Huda / Sarma, C. R. et al. | 1994
- 387
-
Stationary coupled cluster response: Role of cubic terms in molecular propertiesVaval, Nayana / Ghose, Keya / Nair, Priya / Pal, Sourav et al. | 1994
- 393
-
Origin of the insulating state in NaCuO2Nimkar, Seva / Shanthi, N. / Sarma, D. D. et al. | 1994
- 407
-
On optimal mean-field descriptions in finite-temperature many-body theories: Use of thermal Brillouin and Bruckner conditionsSanyal, G. / Mandal, Sk. H. / Mukherjee, D. et al. | 1994
- 433
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Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard modelAnusooya, Y. / Ramasesha, S. et al. | 1994
- 445
-
Relativistic quantum chemistry and rigorous variational analysisDatta, Sambhu N. et al. | 1994
- 467
-
Temperature-dependence of time-dependent friction and electric field fluctuationsSivaprasad, K. R. / Prasad, V. / Devi, K. Manjula / Tembe, B. L. et al. | 1994
- 479
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Dynamics from time series: Iteration maps in correlation spaceGopinathan, M. S. et al. | 1994
- 493
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Diffusion-reaction approach to electronic relaxation in solution. Exact solution for delta function sink modelsSebastian, K. L. et al. | 1994
- 507
-
Origin of the solvent effects on the barrier to amide isomerization from the combined QM/MM Monte Carlo simulationsGao, Jiali et al. | 1994
- 521
-
Complex dynamics of atomic clustersNayak, Saroj K. / Ramaswamy, Ramakrishna et al. | 1994
- 531
-
Three-dimensional time-dependent quantum mechanical study of the reaction He + H2 + → HeH+ + HBalakrishnan, N. / Sathyamurthy, N. et al. | 1994
- 539
-
Lattice gas automata: A tool for exploring dynamical processesSingh, Harjinder / Singh, Siddhartha / Deb, B. M. et al. | 1994
- 553
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Time-dependent Fourier grid Hamiltonian method for modelling real-time quantum dynamics: Theoretical models and applicationsAdhikari, Satrajit / Bhattacharyya, S. P. et al. | 1994
- 569
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A Gaussian wavepacket propagation study of non-adiabatic dynamicsSastry, G. Madhavi / Prasad, M. Durga et al. | 1994
- 579
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Effect of the valine-threonine constraint on the dynamics of the proline helix — A molecular dynamics studyShobana, S. / Nadig, Gautham / Vishveshwara, Saraswathi et al. | 1994