Investigation of the electronic properties of solvents (water, benzene, methanol) using IEFPCM model, spectroscopic investigation with docking and MD simulations of a thiadiazole derivative with anti-tumor activities

2021 ◽  
pp. 118061
Author(s):  
Lamya H. Al-Wahaibi ◽  
Y.Sheena Mary ◽  
Y.Shyma Mary ◽  
Aamal A. Al-Mutairi ◽  
Hanan M. Hassan ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Spectroscopic Investigation ◽  
Md Simulations ◽  
Thiadiazole Derivative

Impact of solution temperature-dependent aggregation on the solid-state packing and electronic properties of polymers for organic photovoltaics

2018 ◽  
Vol 6 (48) ◽  
pp. 13162-13170 ◽  
Author(s):  
Ajith Ashokan ◽  
Tonghui Wang ◽  
Mahesh Kumar Ravva ◽  
Jean-Luc Brédas
Keyword(s):  
Solid State ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Organic Photovoltaics ◽  
Md Simulations ◽  
Solution Temperature ◽  
Temperature Dependent ◽  
The Impact

The impact of solution temperature-dependent aggregation of PffBT4T-2OD and PBT4T-2OD polymers on their electronic and solid-state packing properties is investigated using MD simulations and DFT calculations.

Pressure-induced metallization of condensed-phase RDX: molecular dynamic simulations in conjunction with MSST method

2019 ◽  
Vol 97 (4) ◽  
pp. 245-253
Author(s):  
Zi-Qiu Bai ◽  
Jing Chang ◽  
Guang-Fu Ji ◽  
Ni-Na Ge
Keyword(s):  
Electronic Properties ◽  
Molecular Dynamic ◽  
Shock Loading ◽  
Md Simulations ◽  
Impact Sensitivity ◽  
Lower Sensitivity ◽  
Dynamic Simulations ◽  
Multi Scale ◽  
Cyclotrimethylene Trinitramine ◽  
The Impact

The anisotropy of impact sensitivity and microscopic electron properties of the cyclotrimethylene trinitramine (C3H6N6O6) (RDX) under shock loading are investigated in our work. The simulation is performed using molecular dynamic (MD) simulations in conjunction with multi-scale shock technique (MSST). By calculating the microscopic electronic properties and combining the thermodynamic properties, we predict that the metallization pressure of the RDX crystal is approximately 170 GPa under shock loading, which is slightly less than the metallization pressure under hydrostatic pressure. We also found that the microscopic electronic properties are related to the impact sensitivity. When the shock loading is along the z direction, the time of the transition from the insulating state to the metallization of the RDX crystal lags behind the shock loading along the x or y direction. Therefore, we predict that the RDX crystal has a lower sensitivity when the shock loading is along the z direction.

Computational investigation of structural and electronic properties of aqueous interfaces of GaN, ZnO, and a GaN/ZnO alloy

2014 ◽  
Vol 16 (24) ◽  
pp. 12057-12066 ◽  
Author(s):  
Neerav Kharche ◽  
Mark S. Hybertsen ◽  
James T. Muckerman
Keyword(s):  
Electronic Properties ◽  
Md Simulations ◽  
Computational Investigation ◽  
Aqueous Interfaces ◽  
Structural And Electronic Properties

Snapshots of equilibrated aqueous interfaces of GaN(101̄0), ZnO(101̄0), GaN/ZnO(101̄0), and GaN/ZnO(12̄10) surfaces from DFT/MD simulations.

Effects of thermal disorder on the electronic structure of halide perovskites: insights from MD simulations

2018 ◽  
Vol 20 (40) ◽  
pp. 25693-25700 ◽  
Author(s):  
Marko Mladenović ◽  
Nenad Vukmirović
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Lattice Constant ◽  
Md Simulations ◽  
Thermal Disorder ◽  
Halide Perovskites

The effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites are largest in materials with the smallest lattice constant.

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