Description of pentacoordinated phosphorus under an external electric field: which basis sets and semi-empirical methods are needed?

2008 ◽  
Vol 10 (18) ◽  
pp. 2442 ◽  
Author(s):  
Enrique Marcos ◽  
Josep M. Anglada ◽  
Ramon Crehuet
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Basis Sets ◽  
Empirical Methods ◽  
Pentacoordinated Phosphorus ◽  
Semi Empirical

An Xα ab initio Calculation of the Charge and Spin-Density in Cs3Mo(NCS)6 Crystals Compared With Experiment

1990 ◽  
Vol 43 (6) ◽  
pp. 1097 ◽  
Author(s):  
BN Figgis ◽  
PA Reynolds
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Ab Initio Calculation ◽  
Spin Transfer ◽  
Basis Sets ◽  
Simple Basis ◽  
Metal Ligand ◽  
Complex Ion

We have performed ab initio discrete variational Xα calculations on a Cs18[Mo(NCS)6]15+ cluster, with the external electric field appropriate for a Cs3Mo(NCS)6 crystal. The calculations show both σ and π bonding, and also the participation of diffuse molybdenum- centred orbitals . Compared with the charge density experiment these effects are qualitatively correct but are underestimated. We performed further calculations successively removing the external electric field and the 18 Cs+ neighbours . The effects on the calculated metal- ligand bonding in the complex ion are negligible. This is not in agreement with experiment, so that these calculations which invoke only electrostatic effects and orthogonality with neighbouring ions and which also use only simple basis sets are not adequate. Further calculations on the Cr(NCS)63- and W(NCS)63- ions show increasing covalence from chromium to tungsten as expected. The spin transfer to the ligand is calculated to triple, but charge transfer is almost constant.

Study of the behavior of polyvinylidene fluoride (PVDF) under the action of electric field using semi-empirical methods (PM3)

2012 ◽  
pp. 1544-1546
Author(s):  
Elson C. Santos ◽  
Rafael M. E. Santo ◽  
Danilo C. Pedrelli ◽  
Julio C.N. Aires ◽  
Teodorico C. Ramalho ◽  
...  
Keyword(s):  
Electric Field ◽  
Polyvinylidene Fluoride ◽  
Empirical Methods ◽  
Semi Empirical

Time-resolved X-ray reciprocal space mapping of the crystal under external electric field

2018 ◽  
Vol 189 (02) ◽  
pp. 187-194 ◽  
Author(s):  
Nikita V. Marchenkov ◽  
Anton G. Kulikov ◽  
Ivan I. Atknin ◽  
Arsen A. Petrenko ◽  
Alexander E. Blagov ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Space Mapping ◽  
Reciprocal Space ◽  
Reciprocal Space Mapping ◽  
Time Resolved ◽  
X Ray

Semi-empirical methods versus dynamic load testing in piles

Geotecnia ◽  
2015 ◽  
Vol 135 ◽  
pp. 89-113
Author(s):  
Jean Felix Cabette ◽  
◽  
<br>Heloisa Helena Silva Gonçalves ◽  
<br>Fernando Antônio Marinho ◽  
◽  
...  
Keyword(s):  
Dynamic Load ◽  
Load Testing ◽  
Empirical Methods ◽  
Semi Empirical

2D Few Cycle Optical Pulses in Silicene in the Presence of External Electric Field

2017 ◽  
Vol 9 (3) ◽  
pp. 03044-1-03044-3
Author(s):  
M. B. Belonenko ◽  
◽  
N. N. Konobeeva ◽  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Optical Pulses

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

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