Geometry Optimization of Charged Molecules in an External Electric Field Applied to F-·H2O and I-·H2O

1998 ◽  
Vol 102 (8) ◽  
pp. 1365-1370 ◽  
Author(s):  
Visvaldas Kairys ◽  
John D. Head
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Geometry Optimization

scholarly journals A Model Study on the Possible Effects of an External Electrical Field on Enzymes Having Dinuclear Iron Cluster [2Fe-2S]

2012 ◽  
Vol 2012 ◽  
pp. 1-9
Author(s):  
Lemi Türker
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Chemical Reactivity ◽  
Single Point ◽  
Geometry Optimization ◽  
Chemical Properties ◽  
Iron Cluster ◽  
Model Study ◽  
Amide Form ◽  
Dinuclear Iron

Hydrogenases which catalyze the H2↔ 2H++ 2e−reaction are metalloenzymes that can be divided into two classes, the NiFe and Fe enzymes, on the basis of their metal content. Iron-sulfur clusters [2Fe-2S] and [4Fe-4S] are common in ironhydrogenases. In the present model study, [2Fe-2S] cluster has been considered to visualize the effect of external electric field on various quantum chemical properties of it. In the model, all the cysteinyl residues are in the amide form. The PM3 type semiempirical calculations have been performed for the geometry optimization of the model structure in the absence and presence of the external field. Then, single point DFT calculations (B3LYP/6-31+G(d)) have been carried out. Depending on the direction of the field, the chemical reactivity of the model enzyme varies which suggests that an external electric field could, under proper conditions, improve the enzymatic hydrogen production.

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

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.

Structure and Reactivity of Selected Pyrimidine and Purine Bases in the External Electric Field

2019 ◽  
Vol 8 (4) ◽  
pp. 263-278
Author(s):  
Józef Mazurkiewicz ◽  
Piotr Tomasik ◽  
Wojciech Ciesielski
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Purine Bases
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