Article-Journal

Computational study of indium oxide photoelectrodes
Using a combination of first principles molecular dynamics simulations (FPMD) and electronic structure calculations, we characterize …
Matthew Bousquet, Jiawei Zhan, Chunxin Luo, Alex B Martinson, Francois Gygi, Giulia Galli
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Data-driven parametrization of molecular mechanics force fields for expansive chemical space coverage
A force field is a critical component in molecular dynamics simulations for computational drug discovery. It must achieve high accuracy …
Tianze Zheng, Ailun Wang, Xu Han, Yu Xia, Xingyuan Xu, Jiawei Zhan, Yu Liu, Yang Chen, Zhi Wang, Xiaojie Wu, Others
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Dielectric-Dependent Range-Separated Hybrid Functional Calculations for Metal Oxides
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric …
Jiawei Zhan, Marco Govoni, Giulia Galli
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Screened-Exchange Range-Separated Hybrid Functionals for Surfaces and Interfaces
Jiawei Zhan, Marco Govoni, Giulia Galli
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Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Electronic structure calculations based on density functional theory (DFT) have successfully predicted numerous ground-state properties …
Jiawei Zhan, Marco Govoni, Giulia Galli
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Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange
Ogre: A python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction
Shuyang Yang, Imanuel Bier, Wen Wen, Jiawei Zhan, Saeed Moayedpour, Noa Marom
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Potassium-doped g-C3N4 achieving efficient visible-light-driven CO2 reduction
Shuhui Wang, Jiawei Zhan, Kui Chen, Asad Ali, Linghui Zeng, He Zhao, Wanglai Hu, Lixin Zhu, Xiaoliang Xu
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