Computational Design of Quantum Defects in Two-Dimensions”, Yuan Ping* and Tyler Smart, submitted, (2021)

Ab initio Ultrafast Spin Dynamics in Solids, Junqing Xu, Adela Habib, Ravishankar Sundararaman* and Yuan Ping* (2021), submitted,  arXiv: 2012.08711 [cond-mat-mtrl-sci].

Electric Field and Substrate Effects Dominate Spin-Phonon Relaxation in Graphene, Adela Habib, Junqing Xu, Yuan Ping* and Ravishankar Sundararaman*,  (2021), submitted, arXiv:2012.11550 [cond-mat.mtrl-sci].

Substrate Effect on Excitonic Shift and Radiative Lifetime of Two-Dimensional Materials“, Chunhao Guo, Junqing Xu and Yuan Ping*, Journal of Physics: Condensed Matter, Emerging leaders issue, in press, 2021, arXiv:2101.00185v1 [cond-mat.mtrl-sci] 

The Doping Bottleneck in Hematite: Multipole Clustering by Small Polarons, Tyler Smart, Valentin Urena Baltazar, Mingpeng Chen, Bin Yao, Frank Bridges, Yat Li, and Yuan Ping*submitted, 2021.

High-order superlattices by rolling up van der Waals heterostructures”,Bei Zhao, Zhong Wan, Yuan Liu, Junqing Xu, Xiangdong Yang, Dingyi Shen, Zucheng Zhang, Chunhao Guo, Qi Qian, Jia Li, Ruixia Wu, Zhaoyang Lin, Xingxu Yan, Bailing Li, Zhengwei Zhang, Huifang Ma, Bo Li, Xiao Chen, Yi Qiao, Imran Shakir, Zeyad Almutairi, Fei Wei, Yue Zhang, Xiaoqing Pan, Yu Huang, Yuan Ping, Xidong Duan and Xiangfeng Duan, Nature, in press (2021). 

Organically Capped Iridium Nanoparticles as High-Performance Bifunctional Electrocatalysts for Full Water Splitting in Both Acidic and Alkaline Media: Impacts of Metal-Ligand Interfacial Interactions, Yi Peng, Qiming Liu, Bingzhang Lu, Ting He, Forrest Nichols, Xiao Hu, Tiffanie Huang, Grace Huang, Lizette Guzman, Yuan Ping*, Shaowei Chen*, ACS Catalysis, 11, 1179, 2021.

Interplay between Perovskite Magic-Sized Clusters and Amino Lead Halide Molecular Clusters, Evan T. Vickers, Ziyi Chen, Vivien Cherrette, Tyler Smart, Peng Zhang, Yuan Ping, and Jin Z. Zhang*, Research – A Science Partner Journal, 6047971, 2021.



Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride”, Tyler Smart, Kejun Li, Junqing Xu and Yuan Ping*, npj Computational Materials, in press, (2021). Preprint: arXiv:2009.02830

Substrate Screening Approach for Quasi-particle Energies of Two-dimensional Interfaces with Lattice Mismatch, Chunhao Guo, Junqing Xu, Dario Rocca, Yuan Ping*, Physical Review B, 102, 205113, (2020), Editors’ Suggestionarxiv.2007.07982 

Oxygen Reduction Reaction Catalyzed by Carbon-supported Platinum Few-atom Clusters: Significant Enhancement by Doping of Atomic Cobalt“, Bingzhang Lu, Qiming Liu, Forrest Nichols, Rene Mercado, David Morris, Ning Li, Peng Zhang, Peng Gao, Yuan Ping and Shaowei Chen*, Research– A Science Partner Journal, 9167829, (2020)

Interstitial Lithium Doping in BiVO4 Thin Film Photoanode for Enhanced Solar Water Splitting Activity,  Chenyu Zhou, Zachary Sanders-Bellis, Tyler J. Smart, Wenrui Zhang, Lihua Zhang, Yuan Ping* and Mingzhao Liu*, Chemistry of Materials, 32, 6401 (2020). 

Spin-phonon Relaxation from a Universal Ab initio Density-matrix Approach, Junqing Xu, Adela Habib,  Sushant Kumar,  Feng Wu, Ravishankar Sundararaman* , and Yuan Ping*, Nature Communications, 11, 2780, (2020). arXiv: 1910.14198   UCSC News Press,  Santa Cruz Tech Beat,  ScienceDaily, Phys.Org,  SwissQuantumHub

Electrochemical Oxidation of Metal-Catechol Complexes as a New Synthesis Route to the High-Quality Ternary Photoelectrodes: A Case Study of Fe2TiO5 Photoanodes”, Dongho Lee, Valentin Baltazar, Tyler Smart,  Yuan Ping*; Kyoung-Shin Choi*, ACS Applied Materials & Interfaces, 12, 29275, (2020).

The Coupling of Experiments with Density Functional Theory in the Studies of the Electrochemical Hydrogen Evolution Reaction, M. Chen, T. Smart, S. Wang, T. Kou, D. Lin, Y. Ping* and Y. Li*, J. Mater. Chem. A, 8, 8783, (2020).

Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell”, A. Radmilovic, T. Smart, Y. Ping*, K. Choi*, Chemistry of Materials, 32, 3262, (2020).

 “Carbon Doping Switching on the Hydrogen Adsorption Activity of NiO for Hydrogen Evolution Reaction,  T. Kou, M. Chen, F. Wu, T. J. Smart, S. Wang, Y. Wu, Y. Zhang, S. Li, S. Lall, Z. Zhang, Y. Liu, J. Guo, G. Wang*, Y. Ping*, and Y. Li*, Nature Communications, 11, 1–10 (2020).


Carrier Recombination Mechanism at Defects in Wide Band gap Two-dimensional Materials from First principles”, Feng Wu, Tyler J. Smart, Junqing Xu and Yuan Ping*, Physical Review B (Rapid Communications), 100, 081407(R), (2019). arXiv:1906.02354

Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides – The Case of Co3O4”, Tyler J. Smart, Tuan Anh Pham, Yuan Ping*, and Tadashi Ogitsu*, Physical Review Materials (Rapid Communications), 3, 102401(R) (2019). arXiv:1909.08653

Combined Theoretical and Experimental Investigations of Atomic Doping to Enhance Photon Absorption and Carrier Transport of LaFeO3 Photocathodes, Garrett P. Wheeler, Valentin Urena Baltazar, Tyler J. Smart, Andjela Radmilovic, Yuan Ping*, and Kyoung-Shin Choi*, Chemistry of Materials, 31, 5890 (2019).

Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene”, Feng Wu, Dario Rocca, and Yuan Ping*, Journal of Materials Chemistry C, (Emerging Investigators themed issue), 7, 12891, (2019). Cover Art.  Preprint: arXiv:1903.11773

Nanowrinkled Carbon Aerogels Embedded with FeN Sites as Effective Oxygen Electrodes for Rechargeable Zinc-Air Battery”, T. He, B. Lu, Y. Chen, Y. Wang, Y. Zhang, J. Davenport, A. Chen, C. Pao ,  M. Liu, Z. Sun, A. Stram, A. Mordaunt, J. Velasco Jr., Y. Ping, Y. Zhang*, and S. Chen*, Research – A Science Partner Journal, 2019, 6813585 (2019).

Oxygen Reduction Reaction Catalyzed by Black Phosphorus-Supported Metal Nanoparticles: Impacts of Interfacial Charge Transfer”, Yi Peng, Bingzhang Lu, Nan Wang, Jia En Lu, Chunhong Li*, Yuan Ping, Shaowei Chen*, ACS Appl. Mater. Interfaces11, 24707 (2019).

Ruthenium atomically dispersed in carbon outperforms platinum toward hydrogen evolution in alkaline media”, Bingzhang Lu, Lin Guo, Feng Wu, Yi Peng, Jia En Lu, Tyler J. Smart, Nan Wang, Y. Zou Finfrock, David Morris, Peng Zhang, Ning Li, Peng Gao, Yuan Ping*, and Shaowei Chen*, Nature Communications, 10, 631 (2019). 


Point of Anchor: Impacts on Interfacial Charge Transfer of Metal Oxide Nanoparticles”, Yi Peng, Bingzhang Lu, Feng Wu, Fengqi Zhang, Jia En Lu, Xiongwu Kang, Yuan Ping* and Shaowei Chen*, Journal of the American Chemical Society, 140, 15290-15299 (2018).

Spin-optotronic Properties of Organo-metal Halide Perovskites”, Yuan Ping* and Jin Zhang*, Journal of Physical Chemistry Letters, 9, 5906, (2018) (journal cover).

Combining Landau-Zener Theory and Kinetic Monte Carlo Sampling for Small Polaron Mobility of Doped BiVO4 from First-principles”, Feng Wu and Yuan Ping*, Journal of Materials Chemistry A6, 20025-20036 (2018).  arXiv:1808.02507

Fundamental Principles for Calculating Charged Defect Ionization Energies in Ultrathin Two-Dimensional Materials”, Tyler J. Smart, Feng Wu, Marco Govoni and Yuan Ping*Physical Review Materials, 2, 124002 (2018).  arXiv:1808.03221

The Role of Point Defects in Enhancing the Conductivity of BiVO4”, Hosung Seo, Yuan Ping and Giulia Galli*, Chemistry of Materials, 30, 7793-7802 (2018).

Mechanistic Insights of Enhanced Spin Polaron Conduction in CuO through Atomic Doping”, Tyler J. Smart, Allison Cardiel, Feng Wu, Kyoung-Shin Choi* and Yuan Ping*, npj Computational Materials, 4, 61 (2018).

Unconventional Relation Between Charge Transport and Photocurrent via Boosting Small Polaron Hopping for Photoelectrochemical Water Splitting”, Wenrui Zhang, Feng Wu, Jun Li, Danhua Yan, Jing Tao, Yuan Ping, and Mingzhao Liu*, ACS Energy Letters, 3, 2232-2239 (2018).

Theoretical and Experimental Insight into the Effect of Nitrogen Doping on Hydrogen Evolution Activity of Ni3S2 in Alkaline Medium”, T. Kou, T. Smart, B. Yao, I. Chen, D. Thota, Y. Ping*, Y. Li*,  Advanced Energy Materials, 8, 1703538 (2018).


First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies”,  F. Wu, A. Galatas, R. Sundararaman, D. Rocca and Y. Ping*, Physical Review Materials (Rapid Communication), 1, 071001(R) (2017).  arXiv:1710.00257

Hydrogen evolution reaction catalyzed by ruthenium ion-complexed graphitic-like carbon nitride nanosheets”, Y. Peng, B. Lu, L. Chen, N. Wang, J. Lu, Y. Ping* and S. Chen*, Journal of Materials Chemistry A, 5, 18261, (2017).

Effects of Defects on the Small Polaron Formation and Transport Properties of Hematite from First-Principles Calculations, T. Smart and Y. Ping*, Journal of Physics: Condensed Matter, 29, 394006, (2017).

Nitrogen and Iron-Codoped Carbon Hollow Nanotubules as High-Performance Catalysts toward Oxygen Reduction Reaction: A Combined Experimental and Theoretical Study”, B. Lu, T. Smart, D. Qin, J. Lu, N. Wang, Li. Chen, Y. Peng, Y. Pingand S. Chen*, Chemistry of Materials, 29, 5617, (2017).

First-principles Electrostatic Potentials for Reliable Alignment at Interfaces and Defects, R. Sundararaman* and Y. Ping*, The Journal of Chemical Physics, 146, 104109, (2017).


Modeling Heterogeneous Interfaces for Solar Water Splitting”, T. Pham*, Y. Ping* and G.Galli*, Nature Materials, 16, 401–408 (2017) 

The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface, Y. Ping*, R. Nielsen, W. Goddard III*, Journal of the American Chemical Society, 139, 149-155, (2017).

Papers published prior to start of research program at UCSC:

Energetics and Solvation Effects at the Photoanode/Catalyst Interface:Ohmic Contact versus Schottky Barrier”, Y. Ping*, W. Goddard III* and G.Galli, Journal of the American Chemical Society, 137, 5264, (2015).

Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for solar water splitting”, T. Kim, Y. Ping, G. Galli* and K. Choi*, Nature Communications, 6, 8769, (2015). (Highlighted in News of University of Chicago)

Solvation Effect on Band Edge Positions of Photocatalysts from First Principles”, Y. Ping*, R. Sundararaman, and W. Goddard III, Physical Chemistry Chemical Physics, 17, 30499, (2015). (Highlighted in the feature article of Joint Center for Artificial Photosynthesis)

Electronic Structure of IrO2: The Role of the Metal d Orbitals”, Y. Ping*, G. Galli, and W. Goddard III*, The Journal of Physical Chemistry C, 119, 11570, (2015).



Optimizing the Band Edges of Tungsten Trioxide for Water Oxidation: a First Principles Study, Y. Ping* and G. Galli, Journal of Physical Chemistry C,118, 6019, (2014).



Electronic Excitations in Light Absorbers for Photoelectrochemical Energy Conversion: First Principles Calculations Based on Many Body Perturbation Theory”, Y. Ping, D. Rocca and G. Galli*, Chemical Society Reviews, 42, 2437, (2013).

Synthesis, Photoelectrochemical Properties, and First Principle Study of n-type CuW1-xMoxO4 Electrodes Showing Enhanced Visible Light Absorption, J. Hill, Y. Ping, G. Galli*, K. Choi*, Energy & Environmental Science (Communication), 6, 2440, (2013)

Optical Properties of Tungsten Oxide from First Principles”, Y. Ping*, D. Rocca, G. Galli, Physical Review B, 87, 165203, (2013).



Ab-initio Calculations of Absorption Spectra of Semiconducting Nanowires within Many Body Perturbation Theory”, Y. Ping*, D. Rocca, D. Lu and G. Galli, Physical Review B, 85, 035316 (2012).

Solution of the Bethe-Salpeter Equation Without Empty Electronic States: Application to the absorption spectra of Bulk Systems, D. Rocca*, Y. Ping, G. Galli, Physical Review B, 85, 045116 (2012).

Thermally Stable N2-intercalated WO3 Photoanodes for Water Oxidation, Q. Mi, Y. Ping, Y. Li, B. Brunschwig, G. Galli*, H. Gray* and N. Lewis*, Journal of the American Chemical Society, 134, 18318 (2012). (Highlighted in the feature article of CCI Solar)

Tungsten Oxide Clathrates for Water Oxidations: A First Principle Study”, Y. Ping*, Y. Li, F. Gygi, G. Galli, Chemistry of Materials, 24, 4252, (2012).

*Corresponding authors of the publications.

†Equal contributions to the publications.

Highlighted authors are group members.