Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode

2017 ◽  
Vol 19 (31) ◽  
pp. 20684-20690 ◽  
Author(s):  
Taylor R. Juran ◽  
Manuel Smeu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Chevrel Phase ◽  
Hybrid Density Functional

Hybrid density functional theory calculations are used to predict the voltage for Ca, Mg, and Al ion batteries using the Chevrel phase Mo6S8 as cathodes.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

scholarly journals Elucidating the fundamental forces in protein crystal formation: the case of crambin

2016 ◽  
Vol 7 (2) ◽  
pp. 1496-1507 ◽  
Author(s):  
Massimo Delle Piane ◽  
Marta Corno ◽  
Roberto Orlando ◽  
Roberto Dovesi ◽  
Piero Ugliengo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Protein Crystal ◽  
Test Case ◽  
Crystal Formation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Fundamental Forces ◽  
Hybrid Density Functional

This study demonstrates the feasibility of periodic all-electron hybrid density functional theory calculations in the description of protein crystals, using crambin as a test case.

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