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physics.chem-ph2020
Diffusion Monte Carlo evaluation of disiloxane linearization barrier
Adie Tri Hanindriyo, Amit Kumar Singh Yadav, Tom Ichibha +3
The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing…
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…