Penghao Xiao

发表

Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems.

David J Wales, Graeme Henkelman, Cheng Shang, 2014, Journal of chemical theory and computation.

Efficient, Interpretable Atomistic Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy Prediction pdf

Penghao Xiao, Tim Hsu, Brandon C. Wood, 2021, ArXiv.

Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing.

Yang Wang, Graeme Henkelman, Penghao Xiao, 2016, Nature materials.

Removal of interstitial H2O in hexacyanometallates for a superior cathode of a sodium-ion battery.

Graeme Henkelman, Penghao Xiao, John B Goodenough, 2015, Journal of the American Chemical Society.

Unification of algorithms for minimum mode optimization.

Graeme Henkelman, Penghao Xiao, G. Henkelman, 2014, The Journal of chemical physics.

An L$_0$L$_1$-norm compressive sensing paradigm for the construction of sparse predictive lattice models using mixed integer quadratic programming

Gerbrand Ceder, Nongnuch Artrith, Tina Chen, 2018, 1807.10753.

Fast Mg2+ diffusion in Mo3(PO4)3O for Mg batteries.

Gerbrand Ceder, William Scullin, Penghao Xiao, 2017, Chemical Communications.

Nudged elastic band method for solid-solid transition under finite deformation

Wei Gao, Penghao Xiao, Penghao Xiao, 2019, The Journal of Chemical Physics.

Interfacial adhesion between graphene and silicon dioxide by density functional theory with van der Waals corrections

Wei Gao, Kenneth M. Liechti, Graeme Henkelman, 2014 .

Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides

Gerbrand Ceder, William E. Gent, William C. Chueh, 2019, Nature Materials.

A generalized solid-state nudged elastic band method.

Graeme Henkelman, Penghao Xiao, Daniel Sheppard, 2012, The Journal of chemical physics.