scholarly journals Accurate prediction of heat of formation by combining Hartree–Fock/density functional theory calculation with linear regression correction approach

2004 ◽  
Vol 121 (15) ◽  
pp. 7086-7095 ◽  
Author(s):  
Xue-Mei Duan ◽  
Guo-Liang Song ◽  
Zhen-Hua Li ◽  
Xiu-Jun Wang ◽  
Guan-Hua Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Linear Regression ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Heat Of Formation ◽  
Accurate Prediction ◽  
Functional Theory ◽  
Hartree Fock ◽  
Theory Calculation

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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