3 papers
cond-mat.mtrl-sci2020
Intrinsic Electronic Defect States of Anatase using Density Functional Theory
Abhishek Raghav, Adie Tri Hanindriyo, Keishu Utimula +3
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aid…
cond-mat.mtrl-sci2019
Importance of vdW and long-range exchange interactions to DFT-predicted docking energies between plumbagin and cyclodextrins
Tom Ichibha, Ornin Srihakulung, Guo Chao +4
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT resu…
cond-mat.mtrl-sci2018
thermodynamic properties of certain compounds in Nd-Fe-B system
Adie Tri Hanindriyo, Soumya Sridar, K. C. Hari Kumar +2
In this work, we report the results of \emph{ab initio} calculations of thermochemical properties of several compounds in the Fe-Nd, B-Nd and B-Fe-Nd systems. We have performed DFT…