<h1>Xiao, Hai</h1>
<h2>Combined from <a href="https://authors.library.caltech.edu">CaltechAUTHORS</a></h2>
<ul>
<li>Wang, Zeyu and Goddard, William A., III, el al. (2023) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20230725-49048000.9">Potential-dependent transition of reaction mechanisms for oxygen evolution on layered double hydroxides</a>; Nature Communications; Vol. 14; 4228; PMCID PMC10349880; <a href="https://doi.org/10.1038/s41467-023-40011-8">10.1038/s41467-023-40011-8</a></li>
<li>Naserifar, Saber and Chen, Yalu, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20201204-185233484">Artificial Intelligence and QM/MM with a Polarizable Reactive Force Field for Next-Generation Electrocatalysts</a>; Matter; Vol. 4; No. 1; 195-216; <a href="https://doi.org/10.1016/j.matt.2020.11.010">10.1016/j.matt.2020.11.010</a></li>
<li>Ye, Yifan and Qian, Jin, el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200511-094745730">Synergy between Silver-Copper Surface Alloy Composition and Carbon Dioxide Adsorption and Activation</a>; ACS Applied Materials &amp; Interfaces; Vol. 12; No. 22; 25374-25382; <a href="https://doi.org/10.1021/acsami.0c02057">10.1021/acsami.0c02057</a></li>
<li>Ye, Yifan and Yang, Hao, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190423-101937653">Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper</a>; Nature Communications; Vol. 10; Art. No. 1875; PMCID PMC6478877; <a href="https://doi.org/10.1038/s41467-019-09846-y">10.1038/s41467-019-09846-y</a></li>
<li>Shi, Yi and Cai, Kang, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20181001-131357964">Selective Extraction of C_(70) by a Tetragonal Prismatic Porphyrin Cage</a>; Journal of the American Chemical Society; Vol. 140; No. 42; 13835-13842; <a href="https://doi.org/10.1021/jacs.8b08555">10.1021/jacs.8b08555</a></li>
<li>Wang, Lu and Goddard, William A., III, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180806-125347513">In Silico Optimization of Organic-Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution</a>; Journal of Physical Chemistry C; Vol. 122; No. 36; 20918-20922; <a href="https://doi.org/10.1021/acs.jpcc.8b07380">10.1021/acs.jpcc.8b07380</a></li>
<li>Shin, Hyeyoung and Xiao, Hai, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180511-100334050">In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni_(1-x)Fe_xOOH) catalysts for oxygen evolution reaction</a>; Journal of the American Chemical Society; Vol. 140; No. 22; 6745-6748; <a href="https://doi.org/10.1021/jacs.8b02225">10.1021/jacs.8b02225</a></li>
<li>Xiao, Hai and Shin, Hyeyoung, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180521-155521778">Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 115; No. 23; 5872-5877; PMCID PMC6003342; <a href="https://doi.org/10.1073/pnas.1722034115">10.1073/pnas.1722034115</a></li>
<li>Wang, Chen and He, Qiyuan, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180111-131636552">Monolayer atomic crystal molecular superlattices</a>; Nature; Vol. 555; No. 7695; 231-236; <a href="https://doi.org/10.1038/nature25774">10.1038/nature25774</a></li>
<li>Wang, Lu and Xiao, Hai, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180119-111711514">Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites</a>; Journal of the American Chemical Society; Vol. 140; No. 6; 1994-1997; <a href="https://doi.org/10.1021/jacs.7b12028">10.1021/jacs.7b12028</a></li>
<li>Fan, Zheng and Xiao, Hai, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170921-103249191">Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates</a>; Joule; Vol. 1; No. 3; 548-562; <a href="https://doi.org/10.1016/j.joule.2017.08.005">10.1016/j.joule.2017.08.005</a></li>
<li>Ly, Quang and Merinov, Boris V., el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20171011-090908855">The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges</a>; Journal of Physical Chemistry C; Vol. 121; No. 44; 24408-24417; <a href="https://doi.org/10.1021/acs.jpcc.7b07405">10.1021/acs.jpcc.7b07405</a></li>
<li>Cheng, Tao and Xiao, Hai, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170816-091808789">Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance</a>; Journal of the American Chemical Society; Vol. 139; No. 34; 11642-11645; <a href="https://doi.org/10.1021/jacs.7b03300">10.1021/jacs.7b03300</a></li>
<li>Cheng, Tao and Huang, Yufeng, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170706-080647539">Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles</a>; Journal of Physical Chemistry Letters; Vol. 8; No. 14; 3317-3320; <a href="https://doi.org/10.1021/acs.jpclett.7b01335">10.1021/acs.jpclett.7b01335</a></li>
<li>Favaro, Marco and Xiao, Hai, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170613-075002945">Subsurface oxide plays a critical role in CO₂ activation by Cu(111) surfaces to form chemisorbed CO₂, the first step in reduction of CO₂</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 26; 6706-6711; PMCID PMC5495248; <a href="https://doi.org/10.1073/pnas.1701405114">10.1073/pnas.1701405114</a></li>
<li>Xiao, Hai and Goddard, William A., el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170613-083147382">Cu metal embedded in oxidized matrix catalyst to promote CO₂ activation and CO dimerization for electrochemical reduction of CO₂</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 26; 6685-6688; PMCID PMC5495255; <a href="https://doi.org/10.1073/pnas.1702405114">10.1073/pnas.1702405114</a></li>
<li>Cheng, Tao and Xiao, Hai, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170523-104956256">Reaction mechanisms for the electrochemical reduction of CO_2 on the Cu(100) surface from quantum mechanics free energy calculations with explicit water</a></li>
<li>Gong, Xirui and Young, Ryan M., el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170224-102713340">Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane</a>; Journal of the American Chemical Society; Vol. 139; No. 11; 4107-4116; <a href="https://doi.org/10.1021/jacs.6b13223">10.1021/jacs.6b13223</a></li>
<li>Lipke, Mark C. and Cheng, Tao, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170211-114652730">Size-Matched Radical Multivalency</a>; Journal of the American Chemical Society; Vol. 139; No. 11; 3986-3998; <a href="https://doi.org/10.1021/jacs.6b09892">10.1021/jacs.6b09892</a></li>
<li>Cheng, Tao and Xiao, Hai, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170207-102433252">Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 114; No. 8; 1795-1800; PMCID PMC5338443; <a href="https://doi.org/10.1073/pnas.1612106114">10.1073/pnas.1612106114</a></li>
<li>Cheng, Tao and Goddard, William A., III, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170109-143914060">Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells</a>; Physical Chemistry Chemical Physics; Vol. 19; No. 4; 2666-2673; <a href="https://doi.org/10.1039/c6cp08055c">10.1039/c6cp08055c</a></li>
<li>Xiao, Hai and Cheng, Tao, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20161209-133639283">Atomistic Mechanisms Underlying Selectivities in C_1 and C_2 Products from Electrochemical Reduction of CO on Cu(111)</a>; Journal of the American Chemical Society; Vol. 139; No. 1; 130-136; <a href="https://doi.org/10.1021/jacs.6b06846">10.1021/jacs.6b06846</a></li>
<li>Liu, Yuanyue and Xiao, Hai, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20161123-091514649">Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes</a>; Journal of the American Chemical Society; Vol. 138; No. 49; 15853-15856; <a href="https://doi.org/10.1021/jacs.6b10834">10.1021/jacs.6b10834</a></li>
<li>Cheng, Tao and Xiao, Hai, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20161021-102228722">Reaction Mechanisms for the Electrochemical Reduction of CO_2 to CO and Formate on the Cu(100) Surface at 298 K from Quantum Mechanics Free Energy Calculations with Explicit Water</a>; Journal of the American Chemical Society; Vol. 138; No. 42; 13802-13805; <a href="https://doi.org/10.1021/jacs.6b08534">10.1021/jacs.6b08534</a></li>
<li>Cheng, Chuyang and Cheng, Tao, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160610-073334314">Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes</a>; Journal of the American Chemical Society; Vol. 138; No. 26; 8288-8300; <a href="https://doi.org/10.1021/jacs.6b04343">10.1021/jacs.6b04343</a></li>
<li>Jiang, Shaojie and Fang, Yanan, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160427-103659758">Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite</a>; Angewandte Chemie International Edition; Vol. 55; No. 22; 6540-6544; <a href="https://doi.org/10.1002/anie.201601788">10.1002/anie.201601788</a></li>
<li>Liu, Yuanyue and Xiao, Hai, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160428-094924238">Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects</a>; Nano Letters; Vol. 16; No. 5; 3335-3340; <a href="https://doi.org/10.1021/acs.nanolett.6b00964">10.1021/acs.nanolett.6b00964</a></li>
<li>Li, Guodong and Bajaj, Saurabh, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160512-150102472">p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb_3 Due to the Breakage of Sb_4-Rings</a>; Chemistry of Materials; Vol. 28; No. 7; 2172-2179; <a href="https://doi.org/10.1021/acs.chemmater.6b00112">10.1021/acs.chemmater.6b00112</a></li>
<li>Goddard, William and Cheng, Tao, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160331-093542250">Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces</a></li>
<li>Luo, Shi and Eisler, Carissa, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160125-140843363">Suppression of surface recombination in CuInSe_2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation</a>; Acta Materialia; Vol. 106; 171-181; <a href="https://doi.org/10.1016/j.actamat.2016.01.021">10.1016/j.actamat.2016.01.021</a></li>
<li>Xiao, Hai and Cheng, Tao, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659">Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111)</a>; Journal of the American Chemical Society; Vol. 138; No. 2; 483-486; <a href="https://doi.org/10.1021/jacs.5b11390">10.1021/jacs.5b11390</a></li>
<li>Cheng, Tao and Xiao, Hai, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160928-133458291">The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces</a>; Preprints - American Chemical Society, Division of Energy &amp; Fuels; Vol. 61; No. 1; 304</li>
<li>Cheng, Tao and Xiao, Hai, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006">Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0</a>; Journal of Physical Chemistry Letters; Vol. 6; No. 23; 4767-4773; <a href="https://doi.org/10.1021/acs.jpclett.5b02247">10.1021/acs.jpclett.5b02247</a></li>
<li>Xiao, Hai and Jaramillo-Botero, Andres, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20151016-132506126">Non-adiabatic dynamics modeling framework for materials in extreme conditions</a>; Mechanics of Materials; Vol. 90; 243-252; <a href="https://doi.org/10.1016/j.mechmat.2015.02.008">10.1016/j.mechmat.2015.02.008</a></li>
<li>An, Qi and Liu, Wei-Guang, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20141118-072521006">Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics</a>; Journal of Physical Chemistry C; Vol. 118; No. 46; 27175-27181; <a href="https://doi.org/10.1021/jp509582x">10.1021/jp509582x</a></li>
<li>Xiao, Hai and Goddard, William A., III (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140908-090000985">Predicted roles of defects on band offsets and energetics at CIGS (Cu(In,Ga)Se_2/CdS) solar cell interfaces and implications for improving performance</a>; Journal of Chemical Physics; Vol. 141; No. 9; Art. No. 094701; <a href="https://doi.org/10.1063/1.4893985">10.1063/1.4893985</a></li>
<li>An, Qi and Goddard, William A., III, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140709-091819871">Deformation Induced Solid−Solid Phase Transitions in Gamma Boron</a>; Chemistry of Materials; Vol. 26; No. 14; 4289-4298; <a href="https://doi.org/10.1021/cm5020114">10.1021/cm5020114</a></li>
<li>An, Qi and Xiao, Hai, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140129-153242095">Stability of NNO and NPO Nanotube Crystals</a>; Journal of Physical Chemistry Letters; Vol. 2014; No. 5; 485-489; <a href="https://doi.org/10.1021/jz402682y">10.1021/jz402682y</a></li>
<li>Meng, Xiangying and Xiao, Hai, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130708-093932692">Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations</a>; Physical Chemistry Chemical Physics; Vol. 15; No. 24; 9531-9539; <a href="https://doi.org/10.1039/c3cp50330e">10.1039/c3cp50330e</a></li>
<li>Xiao, Hai and An, Qi, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130530-133901125">Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 110; No. 14; 5321-5325; PMCID PMC3619361; <a href="https://doi.org/10.1073/pnas.1222890110">10.1073/pnas.1222890110</a></li>
<li>Theofanis, Patrick L. and Jaramillo-Botero, Andres, el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120228-132451632">Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon</a>; Physical Review Letters; Vol. 108; No. 4; Art. No. 045501; <a href="https://doi.org/10.1103/PhysRevLett.108.045501">10.1103/PhysRevLett.108.045501</a></li>
<li>Xiao, Hai and Tahir-Kheli, Jamil, el al. (2011) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20110310-100110624">Accurate Band Gaps for Semiconductors from Density Functional Theory</a>; Journal of Physical Chemistry Letters; Vol. 2; No. 3; 212-217; <a href="https://doi.org/10.1021/jz101565j">10.1021/jz101565j</a></li>
</ul>