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Items where Person is "Xiao-Hai"

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Number of items: 39.

2019

Ye, Yifan and Yang, Hao and Qian, Jin et al. (2019) Dramatic differences in carbon dioxide adsorption and initial steps of reduction between silver and copper. Nature Communications, 10 . Art. No. 1875. ISSN 2041-1723. PMCID PMC6478877. http://resolver.caltech.edu/CaltechAUTHORS:20190423-101937653

2018

Shi, Yi and Cai, Kang and Xiao, Hai et al. (2018) Selective Extraction of C_(70) by a Tetragonal Prismatic Porphyrin Cage. Journal of the American Chemical Society, 140 (42). pp. 13835-13842. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20181001-131357964

Wang, Lu and Goddard, William A., III and Cheng, Tao et al. (2018) In Silico Optimization of Organic-Inorganic Hybrid Perovskites for Photocatalytic Hydrogen Evolution Reaction in Acidic Solution. Journal of Physical Chemistry C, 122 (36). pp. 20918-20922. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20180806-125347513

Shin, Hyeyoung and Xiao, Hai and Goddard, William A., III (2018) In silico discovery of new dopants for Fe-doped Ni oxyhydroxide (Ni_(1-x)Fe_xOOH) catalysts for oxygen evolution reaction. Journal of the American Chemical Society, 140 (22). pp. 6745-6748. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20180511-100334050

Xiao, Hai and Shin, Hyeyoung and Goddard, William A., III (2018) Synergy between Fe and Ni in the optimal performance of (Ni,Fe)OOH catalysts for the oxygen evolution reaction. Proceedings of the National Academy of Sciences of the United States of America, 115 (23). pp. 5872-5877. ISSN 0027-8424. PMCID PMC6003342. http://resolver.caltech.edu/CaltechAUTHORS:20180521-155521778

Wang, Chen and He, Qiyuan and Halim, Udayabagya et al. (2018) Monolayer atomic crystal molecular superlattices. Nature, 555 (7695). pp. 231-236. ISSN 0028-0836. http://resolver.caltech.edu/CaltechAUTHORS:20180111-131636552

Wang, Lu and Xiao, Hai and Cheng, Tao et al. (2018) Pb-activated Amine-assisted Photocatalytic Hydrogen Evolution Reaction on Organic-Inorganic Perovskites. Journal of the American Chemical Society, 140 (6). pp. 1994-1997. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20180119-111711514

2017

Fan, Zheng and Xiao, Hai and Wang, Yiliu et al. (2017) Layer-by-Layer Degradation of Methylammonium Lead Tri-iodide Perovskite Microplates. Joule, 1 (3). pp. 548-562. ISSN 2542-4351. http://resolver.caltech.edu/CaltechAUTHORS:20170921-103249191

Ly, Quang and Merinov, Boris V. and Xiao, Hai et al. (2017) The Oxygen Reduction Reaction on Graphene from Quantum Mechanics: Comparing Armchair and Zigzag Carbon Edges. Journal of Physical Chemistry C, 121 (44). pp. 24408-24417. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20171011-090908855

Cheng, Tao and Xiao, Hai and Goddard, William A., III (2017) Nature of the active sites for CO reduction on copper nanoparticles; suggestions for optimizing performance. Journal of the American Chemical Society, 139 (34). pp. 11642-11645. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20170816-091808789

Cheng, Tao and Huang, Yufeng and Xiao, Hai et al. (2017) Predicted Structures of the Active Sites Responsible for the Improved Reduction of Carbon Dioxide by Gold Nanoparticles. Journal of Physical Chemistry Letters, 8 (14). pp. 3317-3320. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20170706-080647539

Xiao, Hai and Goddard, William A. and Cheng, Tao et al. (2017) Cu metal embedded in oxidized matrix catalyst to promote CO_2 activation and CO dimerization for electrochemical reduction of CO_2. Proceedings of the National Academy of Sciences of the United States of America, 114 (26). pp. 6685-6688. ISSN 0027-8424. PMCID PMC5495255. http://resolver.caltech.edu/CaltechAUTHORS:20170613-083147382

Favaro, Marco and Xiao, Hai and Cheng, Tao et al. (2017) Subsurface oxide plays a critical role in CO_2 activation by Cu(111) surfaces to form chemisorbed CO_2 , the first step in reduction of CO_2. Proceedings of the National Academy of Sciences of the United States of America, 114 (26). pp. 6706-6711. ISSN 0027-8424. PMCID PMC5495248. http://resolver.caltech.edu/CaltechAUTHORS:20170613-075002945

Cheng, Tao and Xiao, Hai and Goddard, William A. (2017) Reaction mechanisms for the electrochemical reduction of CO_2 on the Cu(100) surface from quantum mechanics free energy calculations with explicit water. In: 253rd American Chemical Society National Meeting & Exposition, April 2-6, 2017, San Francisco, CA. http://resolver.caltech.edu/CaltechAUTHORS:20170523-104956256

Gong, Xirui and Young, Ryan M. and Hartlieb, Karel J. et al. (2017) Intramolecular Energy and Electron Transfer Within a Diazaperopyrenium-Based Cyclophane. Journal of the American Chemical Society, 139 (11). pp. 4107-4116. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20170224-102713340

Lipke, Mark C. and Cheng, Tao and Wu, Yilei et al. (2017) Size-Matched Radical Multivalency. Journal of the American Chemical Society, 139 (11). pp. 3986-3998. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20170211-114652730

Cheng, Tao and Xiao, Hai and Goddard, William A., III (2017) Full atomistic reaction mechanism with kinetics for CO reduction on Cu(100) from ab initio molecular dynamics free-energy calculations at 298 K. Proceedings of the National Academy of Sciences of the United States of America, 114 (8). pp. 1795-1800. ISSN 0027-8424. PMCID PMC5338443. http://resolver.caltech.edu/CaltechAUTHORS:20170207-102433252

Cheng, Tao and Goddard, William A., III and An, Qi et al. (2017) Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells. Physical Chemistry Chemical Physics, 19 (4). pp. 2666-2673. ISSN 1463-9076. http://resolver.caltech.edu/CaltechAUTHORS:20170109-143914060

Xiao, Hai and Cheng, Tao and Goddard, William A., III (2017) Atomistic Mechanisms Underlying Selectivities in C_1 and C_2 Products from Electrochemical Reduction of CO on Cu(111). Journal of the American Chemical Society, 139 (1). pp. 130-136. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20161209-133639283

2016

Liu, Yuanyue and Xiao, Hai and Goddard, William A., III (2016) Schottky-barrier-free contacts with two-dimensional semiconductors by surface-engineered MXenes. Journal of the American Chemical Society, 138 (49). pp. 15853-15856. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20161123-091514649

Cheng, Tao and Xiao, Hai and Goddard, William A., III (2016) 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. Journal of the American Chemical Society, 138 (42). pp. 13802-13805. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20161021-102228722

Cheng, Chuyang and Cheng, Tao and Xiao, Hai et al. (2016) Influence of Constitution and Charge on Radical Pairing Interactions in Tris-radical Tricationic Complexes. Journal of the American Chemical Society, 138 (26). pp. 8288-8300. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20160610-073334314

Jiang, Shaojie and Fang, Yanan and Li, Ruipeng et al. (2016) Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite. Angewandte Chemie International Edition, 55 (22). pp. 6540-6544. ISSN 1433-7851. http://resolver.caltech.edu/CaltechAUTHORS:20160427-103659758

Liu, Yuanyue and Xiao, Hai and Goddard, William A., III (2016) Two-Dimensional Halide Perovskites: Tuning Electronic Activities of Defects. Nano Letters, 16 (5). pp. 3335-3340. ISSN 1530-6984. http://resolver.caltech.edu/CaltechAUTHORS:20160428-094924238

Li, Guodong and Bajaj, Saurabh and Aydemir, Umut et al. (2016) p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb_3 Due to the Breakage of Sb_4-Rings. Chemistry of Materials, 28 (7). pp. 2172-2179. ISSN 0897-4756. http://resolver.caltech.edu/CaltechAUTHORS:20160512-150102472

Goddard, William and Cheng, Tao and Xiao, Hai (2016) Detailed reaction mechanisms for oxygen-reduction and CO_2-reduction reactions at electrode surfaces. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA. http://resolver.caltech.edu/CaltechAUTHORS:20160331-093542250

Luo, Shi and Eisler, Carissa and Wong, Tsun-Hsin et al. (2016) Suppression of surface recombination in CuInSe_2 (CIS) thin films via Trioctylphosphine Sulfide (TOP:S) surface passivation. Acta Materialia, 106 . pp. 171-181. ISSN 1359-6454. http://resolver.caltech.edu/CaltechAUTHORS:20160125-140843363

Xiao, Hai and Cheng, Tao and Goddard, William A., III et al. (2016) Mechanistic Explanation of the pH Dependence and Onset Potentials for Hydrocarbon Products from Electrochemical Reduction of CO on Cu (111). Journal of the American Chemical Society, 138 (2). pp. 483-486. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20160111-095847659

Cheng, Tao and Xiao, Hai and Goddard, William A., III (2016) The detailed reaction mechanisms for oxygen reduction and CO2 reduction reactions at electrode surfaces. Preprints - American Chemical Society, Division of Energy & Fuels, 61 (1). p. 304. http://resolver.caltech.edu/CaltechAUTHORS:20160928-133458291

2015

Cheng, Tao and Xiao, Hai and Goddard, William A., III (2015) 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. Journal of Physical Chemistry Letters, 6 (23). pp. 4767-4773. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20151123-110728006

Xiao, Hai and Jaramillo-Botero, Andres and Theofanis, Patrick L. et al. (2015) Non-adiabatic dynamics modeling framework for materials in extreme conditions. Mechanics of Materials, 90 . pp. 243-252. ISSN 0167-6636 . http://resolver.caltech.edu/CaltechAUTHORS:20151016-132506126

2014

An, Qi and Liu, Wei-Guang and Goddard, William A., III et al. (2014) Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics. Journal of Physical Chemistry C, 118 (46). pp. 27175-27181. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20141118-072521006

Xiao, Hai and Goddard, William A., III (2014) 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. Journal of Chemical Physics, 141 (9). Art. No. 094701. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20140908-090000985

An, Qi and Goddard, William A., III and Xiao, Hai et al. (2014) Deformation Induced Solid−Solid Phase Transitions in Gamma Boron. Chemistry of Materials, 26 (14). pp. 4289-4298. ISSN 0897-4756. http://resolver.caltech.edu/CaltechAUTHORS:20140709-091819871

An, Qi and Xiao, Hai and Goddard, William A., III et al. (2014) Stability of NNO and NPO Nanotube Crystals. Journal of Physical Chemistry Letters, 2014 (5). pp. 485-489. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20140129-153242095

2013

Meng, Xiangying and Xiao, Hai and Wen, Xiaohong et al. (2013) Dependence on the structure and surface polarity of ZnS photocatalytic activities of water splitting: first-principles calculations. Physical Chemistry Chemical Physics, 15 (24). pp. 9531-9539. ISSN 1463-9076. http://resolver.caltech.edu/CaltechAUTHORS:20130708-093932692

Xiao, Hai and An, Qi and Goddard, William A., III et al. (2013) Formation of the –N(NO)N(NO)– polymer at high pressure and stabilization at ambient conditions. Proceedings of the National Academy of Sciences of the United States of America, 110 (14). pp. 5321-5325. ISSN 0027-8424. PMCID PMC3619361. http://resolver.caltech.edu/CaltechAUTHORS:20130530-133901125

2012

Theofanis, Patrick L. and Jaramillo-Botero, Andres and Goddard, William A., III et al. (2012) Nonadiabatic Study of Dynamic Electronic Effects during Brittle Fracture of Silicon. Physical Review Letters, 108 (4). Art. No. 045501. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20120228-132451632

2011

Xiao, Hai and Tahir-Kheli, Jamil and Goddard, William A., III (2011) Accurate Band Gaps for Semiconductors from Density Functional Theory. Journal of Physical Chemistry Letters, 2 (3). pp. 212-217. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20110310-100110624

This list was generated on Tue Jun 18 23:56:48 2019 PDT.