Subtle Variations of the Electronic Structure and Mechanical Properties of High Entropy Alloys With 50% Carbon Composites

by Saro San, Wai-Yim Ching
Published 2020-11-01

Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction

by Khagendra Baral, Aize Li, Wai-Yim Ching
Published 2019-07-01

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

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

by Sahib Hasan, Khagendra Baral, Neng Li, 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

Computational Study of a Heterostructural Model of Type I Collagen and Implementation of an Amino Acid Potential Method Applicable to Large Proteins

by Jay Eifler, Paul Rulis, Rex Tai, Wai-Yim Ching
Published 2014-02-01

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-level insights into the influence of zinc incorporation on clinker hydration reactivity

by Yong Tao, Wenqin Zhang, Neng Li, Wai-Yim Ching, Fazhou Wang, Shuguang Hu
Published 2020-05-01

First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

by Saro San, Yang Tong, Hongbin Bei, Boopathy Kombaiah, Yanwen Zhang, Wai-Yim Ching
Published 2021-11-01

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