DFT Study of Electronic Structure and Optical Properties of Kaolinite, Muscovite, and Montmorillonite

by Layla Shafei, Puja Adhikari, Wai-Yim Ching
Published 2021-05-01

Ultra-large-scale ab initio quantum chemical computation of bio-molecular systems: The case of spike protein of SARS-CoV-2 virus

by Wai-Yim Ching, Puja Adhikari, Bahaa Jawad, Rudolf Podgornik
Published 2021-01-01

Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

by Sahib Hasan, Puja Adhikari, Khagendra Baral, Wai-Yim Ching
Published 2020-07-01

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O

by Puja Adhikari, Redouane Khaoulaf, Hamid Ez-Zahraouy, Wai-Yim Ching
Published 2017-01-01

Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

by Redouane Khaoulaf, Puja Adhikari, Mohamed Harcharras, Khalid Brouzi, Hamid Ez-Zahraouy, Wai-Yim Ching
Published 2019-02-01