DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules (English)
In:
Journal of Computational Methods in Sciences and Engineering
;
9
, 4-6
;
343-352
;
2009
-
ISSN:
- Article (Journal) / Electronic Resource
-
Title:DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules
-
Published in:Journal of Computational Methods in Sciences and Engineering ; 9, 4-6 ; 343-352
-
Publisher:
- New search for: IOS Press
-
Place of publication:Amsterdam, The Netherlands
-
Publication date:2009-01-01
-
Size:10 pages
-
ISSN:
-
DOI:
-
Type of media:Article (Journal)
-
Type of material:Electronic Resource
-
Language:English
-
Keywords:
-
Source:
Table of contents – Volume 9, Issue 4-6
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.
- 165
-
Special issue: II Congress of Theoretical and Computational Physical Chemistry. 2–4 of December of 2008, Choroni, Venezuela| 2009
- 167
-
Theoretical study of substituted methyl mercury in gas phase and in solution| 2009
- 175
-
Trickle – Bed reactor simulation using a process simulator| 2009
- 197
-
Kinetic model of continuous mixtures, for the hydrotreatment of diesel| 2009
- 207
-
Quantum similarity studies on the antimalarial agent Artemisinin| 2009
- 215
-
An algorithm based on Wang-Landau sampling for finding the global minimum of atomic clusters| 2009
- 223
-
A general algorithm using Mathematica 2.0 for calculting dlvo potential interactions and stability ratios in spherical colloidal particle systems| 2009
- 241
-
Correlations between the maximum parameters of DLVO interaction energy curves and the electrolyte concentration| 2009
- 257
-
Atoms in molecules theory for exploring the crystal structure and bond nature of the MoS_{2} bulk| 2009
- 269
-
Modeling interaction of free radicals from cracking processes with asphaltene structure| 2009
- 281
-
Theoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts| 2009
- 289
-
Structural and dipole (hyper)polarizabilities of the ground and excited singlet states of urea and thiourea: A gas phase CIS(D) theoretical study| 2009
- 301
-
First-principles study of the nature of small nickel sulfide particles| 2009
- 313
-
Theoretical study of the linear and nonlinear optical properties of the Photosensibilizer molecules: Photofrin and foscan in gas phase| 2009
- 323
-
Average molecular structures of asphaltenes from vacuum residues of Venezuelan crudes: Theoretical study of thermodynamic properties| 2009
- 343
-
DFT and MP2 calculations of the static dipole hyperpolarizabilities of DAAD Quadrupolar Molecules| 2009
- 353
-
Structure of a Fab Complex with the C-terminal fragment of merozoite surface protein-1 of Plasmodium vivax determined by Computational Docking| 2009