Polarization-Induced Quantum-Mechanical Charge Transfer in Perovskite–Graphene Nanocomposites with Superior Electro-optic Switching Modulation

2020 ◽  
Vol 124 (49) ◽  
pp. 26648-26658
Author(s):  
Radhamanohar Aepuru ◽  
Ch.N. Rao ◽  
R. Udayabhaskar ◽  
Divya Vennu ◽  
Vishwajit M. Gaikwad ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Quantum Mechanical ◽  
Graphene Nanocomposites ◽  
Electro Optic ◽  
Mechanical Charge

Quantum Mechanical Studies of Charge-Transfer States in Porphyrin Heterodimers

1986 ◽  
pp. 20-50 ◽  
Author(s):  
James D. Petke ◽  
Gerald M. Maggiora
Keyword(s):  
Charge Transfer ◽  
Quantum Mechanical ◽  
Mechanical Studies

In situ AFM and XPS Investigation of U6+ Reduction by Fe2+ on Hematite and Pyrite

2012 ◽  
Vol 1444 ◽  
Author(s):  
Jingjie Niu ◽  
Udo Becker ◽  
Rodney Ewing
Keyword(s):  
Charge Transfer ◽  
Co Adsorption ◽  
Reduction Rate ◽  
Mulliken Charge ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Initial Ph ◽  
Adsorption Reduction ◽  
Tapping Mode Afm

ABSTRACTUranyl adsorption/reduction by Fe2+ on hematite and pyrite has been studied at neutral pH under anoxic and CO2-free conditions. XPS results confirm that more U3O8 precipitates on hematite than on pyrite reacted for 24 h in 160 μM uranyl nitrate and 160 μM Fe2+ solution at initial pH 7.3. These results are explained in terms of co-adsorption energy and U atom Mulliken charge transfer by quantum mechanical calculations. Moreover, in situ fluid tapping-mode AFM experiments on hematite indicate a deceleration of the U reduction rate within 24 h due to the passivation of the surface caused by the formation of orthorhombic U3O8 crystals. In addition, crystals observed using AFM show morphologies of orthorhombic schoepite appearing on hematite after 5 h.

Amorphous Mn 3 O 4 Nanocages with High‐Efficiency Charge Transfer for Enhancing Electro‐Optic Properties of Liquid Crystals

Small ◽  
2019 ◽  
Vol 15 (19) ◽  
pp. 1805475
Author(s):  
Guanshui Ma ◽  
Binbin Jia ◽  
Dongyu Zhao ◽  
Zhao Yang ◽  
Jian Yu ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Liquid Crystals ◽  
High Efficiency ◽  
Electro Optic

Accurate prediction of relative binding affinities of a series of HIV‐1 protease inhibitors using semi‐empirical quantum mechanical charge

2020 ◽  
Vol 41 (19) ◽  
pp. 1773-1780
Author(s):  
Cheng Peng ◽  
Jinan Wang ◽  
Zhijian Xu ◽  
Tingting Cai ◽  
Weiliang Zhu
Keyword(s):  
Protease Inhibitors ◽  
Accurate Prediction ◽  
Quantum Mechanical ◽  
Binding Affinities ◽  
Relative Binding ◽  
Semi Empirical ◽  
Hiv 1 ◽  
Mechanical Charge
Sign in / Sign up

Export Citation Format

Share Document