<h1>An, Qi</h1> <h2>Article from <a href="https://authors.library.caltech.edu">CaltechAUTHORS</a></h2> <ul> <li>Shen, Yidi and Morozov, Sergey I., el al. (2023) <a href="https://authors.library.caltech.edu/records/bfdta-dgv59">Deciphering the Atomistic Mechanism of Si(111)-7 × 7 Surface Reconstruction Using a Machine-Learning Force Field</a>; Journal of the American Chemical Society; Vol. 145; No. 37; 20511-20520; <a href="https://doi.org/10.1021/jacs.3c06540">10.1021/jacs.3c06540</a></li> <li>Shen, Yidi and Morozov, Sergey I., el al. (2023) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20230712-111705500.13">Growth Mechanism and Kinetics of Diamond in Liquid Gallium from Quantum Mechanics Molecular Dynamics Simulations</a>; ACS Applied Materials & Interfaces; Vol. 15; No. 27; 33046-33055; <a href="https://doi.org/10.1021/acsami.3c03314">10.1021/acsami.3c03314</a></li> <li>Cheng, Yujie and Dong, Jinlei, el al. (2023) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20230420-698969800.2">Scaling Law for Impact Resistance of Amorphous Alloys Connecting Atomistic Molecular Dynamics with Macroscale Experiments</a>; ACS Applied Materials & Interfaces; Vol. 15; No. 10; 13449-13459; <a href="https://doi.org/10.1021/acsami.2c19719">10.1021/acsami.2c19719</a></li> <li>Li, Yuyin and Wong, Hoilun, el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20221110-430801400.17">Deposition of Horizontally Stacked Zn Crystals on Single Layer 1T-VSe₂ for Dendrite-Free Zn Metal Anodes</a>; Advanced Energy Materials; Vol. 12; No. 47; 2202983; <a href="https://doi.org/10.1002/aenm.202202983">10.1002/aenm.202202983</a></li> <li>Huang, Min and Zhai, Pengcheng, el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20220406-931504218">Nanotwin-induced ductile mechanism in thermoelectric semiconductor PbTe</a>; Matter; Vol. 5; No. 6; 1839-1852; <a href="https://doi.org/10.1016/j.matt.2022.03.010">10.1016/j.matt.2022.03.010</a></li> <li>Shen, Yidi and Yang, Moon Young, el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20210722-172628794">Strengthening boron carbide by doping Si into grain boundaries</a>; Journal of the American Ceramic Society; Vol. 105; No. 5; 2978-2989; <a href="https://doi.org/10.1111/jace.18028">10.1111/jace.18028</a></li> <li>Ramesh, K. T. and Graham-Brady, Lori, el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20210929-223937030">Models for the behavior of boron carbide in extreme dynamic environments</a>; Journal of the American Ceramic Society; Vol. 105; No. 5; 3043-3061; <a href="https://doi.org/10.1111/jace.18071">10.1111/jace.18071</a></li> <li>Hwang, Chawon and Du, Jun, el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20211221-377878900">Addressing amorphization and transgranular fracture of B₄C through Si doping and TiB₂ microparticle reinforcing</a>; Journal of the American Ceramic Society; Vol. 105; No. 5; 2959-2977; <a href="https://doi.org/10.1111/jace.18223">10.1111/jace.18223</a></li> <li>Shen, Yidi and Johnson, William L., el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20220430-004730011">Shear Banding in Binary Cu-Zr Metallic Glass: Comparison of the G-Phase With L-Phase</a>; Frontiers in Materials; Vol. 9; Art. No. 886788; <a href="https://doi.org/10.3389/fmats.2022.886788">10.3389/fmats.2022.886788</a></li> <li>Fuller, Jon and An, Qi, el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20220407-359886241">Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design</a>; Accounts of Chemical Research; Vol. 55; No. 8; 1124-1134; <a href="https://doi.org/10.1021/acs.accounts.1c00789">10.1021/acs.accounts.1c00789</a></li> <li>An, Qi and Johnson, William L., el al. (2022) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20220110-436157800">The L–G phase transition in binary Cu–Zr metallic liquids</a>; Physical Chemistry Chemical Physics; Vol. 24; No. 1; 497-506; <a href="https://doi.org/10.1039/d1cp04157f">10.1039/d1cp04157f</a></li> <li>Fuller, Jon and Fortunelli, Alessandro, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20211220-495793000">Vibrational Spectroscopy Signatures of Catalytically Relevant Configurations for N₂ Reduction to NH₃ on Fe Surfaces via Density Functional Theory</a>; Journal of Physical Chemistry C; Vol. 125; No. 51; 27919-27930; <a href="https://doi.org/10.1021/acs.jpcc.1c08829">10.1021/acs.jpcc.1c08829</a></li> <li>Lu, Zhongtao and Huang, Ben, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20210716-180805681">Shear induced deformation twinning evolution in thermoelectric InSb</a>; npj Computational Materials; Vol. 7; Art. No. 111; <a href="https://doi.org/10.1038/s41524-021-00581-x">10.1038/s41524-021-00581-x</a></li> <li>Lindley, Sarah A. and An, Qi, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20210224-122527044">Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems</a>; ACS Nano; Vol. 15; No. 4; 6276-6288; <a href="https://doi.org/10.1021/acsnano.0c09804">10.1021/acsnano.0c09804</a></li> <li>Li, Guodong and An, Qi, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20210301-104053764">Fracture toughness of thermoelectric materials</a>; Materials Science and Engineering R: Reports; Vol. 144; Art. No. 100607; <a href="https://doi.org/10.1016/j.mser.2021.100607">10.1016/j.mser.2021.100607</a></li> <li>An, Qi and Johnson, William L., el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20210104-164231321">The first order L-G phase transition in liquid Ag and Ag-Cu alloys is driven by deviatoric strain</a>; Scripta Materialia; Vol. 194; Art. No. 113695; <a href="https://doi.org/10.1016/j.scriptamat.2020.113695">10.1016/j.scriptamat.2020.113695</a></li> <li>An, Qi and Mcdonald, Molly, el al. (2021) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20201224-085806667">Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis</a>; ACS Nano; Vol. 15; No. 1; 1675-1684; <a href="https://doi.org/10.1021/acsnano.0c09346">10.1021/acsnano.0c09346</a></li> <li>Fuller, Jon and Fortunelli, Alessandro, el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20201117-111718419">Discovery of Dramatically Improved Ammonia Synthesis Catalysts through Hierarchical High-Throughput Catalyst Screening of the Fe(211) Surface</a>; Chemistry of Materials; Vol. 32; No. 23; 9914-9924; <a href="https://doi.org/10.1021/acs.chemmater.0c02701">10.1021/acs.chemmater.0c02701</a></li> <li>Gaffney, Anne M. and An, Qi, el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200714-103552697">Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes</a>; Topics in Catalysis; Vol. 63; No. 19-20; 1667-1681; <a href="https://doi.org/10.1007/s11244-020-01327-7">10.1007/s11244-020-01327-7</a></li> <li>An, Qi and Johnson, William L., el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200601-110249430">Formation of Two Glass Phases in Binary Cu-Ag Liquid</a>; Acta Materialia; Vol. 195; 274-281; <a href="https://doi.org/10.1016/j.actamat.2020.05.060">10.1016/j.actamat.2020.05.060</a></li> <li>Guo, Dezhou and Zybin, Sergey V., el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200415-122044719">Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide</a>; Journal of Physical Chemistry C; Vol. 124; No. 18; 9787-9794; <a href="https://doi.org/10.1021/acs.jpcc.0c02010">10.1021/acs.jpcc.0c02010</a></li> <li>An, Qi and Mcdonald, Molly, el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200409-141253506">Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures</a>; Journal of the American Chemical Society; Vol. 142; No. 18; 8223-8232; <a href="https://doi.org/10.1021/jacs.9b13996">10.1021/jacs.9b13996</a></li> <li>Huang, Min and Li, Guodong, el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200128-125810051">Structural failure of layered thermoelectric In₄Se_(3-δ) semiconductors is dominated by shear slippage</a>; Acta Materialia; Vol. 187; 84-90; <a href="https://doi.org/10.1016/j.actamat.2020.01.045">10.1016/j.actamat.2020.01.045</a></li> <li>Li, Guodong and An, Qi, el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20191107-074422961">Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study</a>; Journal of Materiomics; Vol. 6; No. 1; 24-32; <a href="https://doi.org/10.1016/j.jmat.2019.11.002">10.1016/j.jmat.2019.11.002</a></li> <li>An, Qi and Johnson, William L., el al. (2020) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20200106-083617159">First Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase</a>; Journal of Physical Chemistry Letters; Vol. 11; No. 3; 632-645; <a href="https://doi.org/10.1021/acs.jpclett.9b03699">10.1021/acs.jpclett.9b03699</a></li> <li>Cheng, Tao and Jaramillo-Botero, Andres, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180803-131623344">First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 116; No. 37; 18193-18201; PMCID PMC6744898; <a href="https://doi.org/10.1073/pnas.1800035115">10.1073/pnas.1800035115</a></li> <li>Tang, Bin and He, Yi, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190301-174229554">First principles predicting enhanced ductility of boride carbide through magnesium microalloying</a>; Journal of the American Ceramic Society; Vol. 102; No. 9; 5514-5523; <a href="https://doi.org/10.1111/jace.16383">10.1111/jace.16383</a></li> <li>Mcdonald, Molly and Fuller, Jon, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190620-151929496">Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from QM-Based Hierarchical High Throughput Catalyst Screening</a>; Journal of Physical Chemistry C; Vol. 123; No. 28; 17375-17383; <a href="https://doi.org/10.1021/acs.jpcc.9b04386">10.1021/acs.jpcc.9b04386</a></li> <li>Fuller, Jon and Fortunelli, Alessandro, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190521-110908971">Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface</a>; Physical Chemistry Chemical Physics; Vol. 21; No. 21; 11444-11454; <a href="https://doi.org/10.1039/c9cp01611b">10.1039/c9cp01611b</a></li> <li>Li, Guodong and He, Jiangang, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190301-101134456">Dramatically reduced lattice thermal conductivity of Mg_2Si thermoelectric material from nanotwinning</a>; Acta Materialia; Vol. 169; 9-14; <a href="https://doi.org/10.1016/j.actamat.2019.02.041">10.1016/j.actamat.2019.02.041</a></li> <li>Gao, Yang and Ma, Yanzhang, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190206-104941419">Shear driven formation of nano-diamonds at sub-gigapascals and 300 K</a>; Carbon; Vol. 146; 364-368; <a href="https://doi.org/10.1016/j.carbon.2019.02.012">10.1016/j.carbon.2019.02.012</a></li> <li>Wang, Hongwei and Morozov, Sergey I., el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190412-085819116">Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors</a>; Physical Review B; Vol. 99; No. 16; Art. No. 161202; <a href="https://doi.org/10.1103/physrevb.99.161202">10.1103/physrevb.99.161202</a></li> <li>Ye, Cai-Chao and An, Qi, el al. (2019) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20190326-085324536">Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β- to δ-HMX</a>; Journal of Physical Chemistry C; Vol. 123; No. 14; 9231-9236; <a href="https://doi.org/10.1021/acs.jpcc.9b01169">10.1021/acs.jpcc.9b01169</a></li> <li>An, Qi and Shen, Yidi, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20181127-103059641">QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis</a>; Journal of the American Chemical Society; Vol. 140; No. 50; 17702-17710; <a href="https://doi.org/10.1021/jacs.8b10499">10.1021/jacs.8b10499</a></li> <li>Li, Guodong and An, Qi, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180809-080526657">Mechanical softening of thermoelectric semiconductor Mg_2Si from nanotwinning</a>; Scripta Materialia; Vol. 157; 90-94; <a href="https://doi.org/10.1016/j.scriptamat.2018.08.002">10.1016/j.scriptamat.2018.08.002</a></li> <li>Guo, Dezhou and Song, Shuangxi, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20181008-100844030">Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide</a>; Physical Review Letters; Vol. 121; No. 14; Art. No. 145504; <a href="https://doi.org/10.1103/PhysRevLett.121.145504">10.1103/PhysRevLett.121.145504</a></li> <li>Khan, Atta U. and Etzold, Anthony M., el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180711-164757330">Locating Si atoms in Si-Doped Boron Carbide: a Route to Understand Amorphization Mitigation Mechanism</a>; Acta Materialia; Vol. 157; 106-113; <a href="https://doi.org/10.1016/j.actamat.2018.07.021">10.1016/j.actamat.2018.07.021</a></li> <li>Li, Guodong and An, Qi, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180816-101726858">Ductile deformation mechanism in semiconductor α-Ag_(2)S</a>; npj Computational Materials; Vol. 4; No. 1; Art. No. 44; <a href="https://doi.org/10.1038/s41524-018-0100-0">10.1038/s41524-018-0100-0</a></li> <li>Li, Guodong and An, Qi, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180608-100717105">Determining ideal strength and failure mechanism of thermoelectric CuInTe_2 through quantum mechanics</a>; Journal of Materials Chemistry A; Vol. 6; No. 25; 11743-11750; <a href="https://doi.org/10.1039/C8TA03837F">10.1039/C8TA03837F</a></li> <li>Qian, Jin and An, Qi, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180427-105456274">Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface</a>; Journal of the American Chemical Society; Vol. 140; No. 20; 6288-6297; <a href="https://doi.org/10.1021/jacs.7b13409">10.1021/jacs.7b13409</a></li> <li>Yang, Xiaokun and Goddard, William A., III, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180502-085707003">Asymmetric twins in boron rich boron carbide</a>; Physical Chemistry Chemical Physics; Vol. 20; No. 19; 13340-13347; <a href="https://doi.org/10.1039/c8cp01429a">10.1039/c8cp01429a</a></li> <li>Li, Guodong and Aydemir, Umut, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180308-073744068">Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness</a>; Acta Materialia; Vol. 149; 341-349; <a href="https://doi.org/10.1016/j.actamat.2018.02.063">10.1016/j.actamat.2018.02.063</a></li> <li>Yang, Xiaokun and Coleman, Shawn P., el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180119-111301991">Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide</a>; ACS Applied Materials & Interfaces; Vol. 10; No. 5; 5072-5080; <a href="https://doi.org/10.1021/acsami.7b16782">10.1021/acsami.7b16782</a></li> <li>Yang, Xiaokun and Goddard, William A., III, el al. (2018) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20180104-140230554">The Structure and Properties of Boron-Very-Rich Boron Carbides: B_(12) Icosahedra Linked through Bent CBB Chains</a>; Journal of Physical Chemistry C; Vol. 122; No. 4; 2448-2453; <a href="https://doi.org/10.1021/acs.jpcc.7b11767">10.1021/acs.jpcc.7b11767</a></li> <li>Chen, Hetuo and Fu, Xuewen, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20171030-134335924">Determining the Quality Factor of Dielectric Ceramic Mixtures with Dielectric Constants in the Microwave Frequency Range</a>; Scientific Reports; Vol. 7; Art. No. 14120; PMCID PMC5658387; <a href="https://doi.org/10.1038/s41598-017-14333-9">10.1038/s41598-017-14333-9</a></li> <li>Li, Guodong and Aydemir, Umut, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170828-105018692">Superstrengthening Bi_2Te_3 through Nanotwinning</a>; Physical Review Letters; Vol. 119; No. 8; Art. No. 085501; <a href="https://doi.org/10.1103/PhysRevLett.119.085501">10.1103/PhysRevLett.119.085501</a></li> <li>An, Qi and Goddard, William A., III (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170712-073553748">Ductility in Crystalline Boron Subphosphide (B_(12)P_2) for Large Strain Indentation</a>; Journal of Physical Chemistry C; Vol. 121; No. 30; 16644-16649; <a href="https://doi.org/10.1021/acs.jpcc.7b05429">10.1021/acs.jpcc.7b05429</a></li> <li>An, Qi and Goddard, William A., III (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170512-100605335">Improved Ductility of B_(12) Icosahedra-Based Superhard Materials Through Icosahedral Slip</a>; Journal of Physical Chemistry C; Vol. 121; No. 21; 11831-11838; <a href="https://doi.org/10.1021/acs.jpcc.7b01761">10.1021/acs.jpcc.7b01761</a></li> <li>Li, Guodong and Aydemir, Umut, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170426-085318914">Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds</a>; Journal of Materials Chemistry A; No. 19; 9050-9059; <a href="https://doi.org/10.1039/c7ta02080e">10.1039/c7ta02080e</a></li> <li>Ye, Cai-Chao and An, Qi, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170410-154117263">Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation</a>; Surface and Interface Analysis; Vol. 49; No. 5; 441-449; <a href="https://doi.org/10.1002/sia.6177">10.1002/sia.6177</a></li> <li>An, Qi and Goddard, William A., III (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170317-153505554">Nanotwins soften boron-rich boron carbide (B_(13)C_2)</a>; Applied Physics Letters; Vol. 110; No. 11; Art. No. 111902; <a href="https://doi.org/10.1063/1.4978644">10.1063/1.4978644</a></li> <li>An, Qi and Reddy, K. Madhav, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170320-141637487">An et al. Reply</a>; Physical Review Letters; Vol. 118; No. 8; Art. No. 089602; <a href="https://doi.org/10.1103/PhysRevLett.118.089602">10.1103/PhysRevLett.118.089602</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>Sun, Songmei and An, Qi, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20161130-142018779">Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots</a>; Journal of Materials Chemistry A; Vol. 5; No. 1; 201-209; <a href="https://doi.org/10.1039/C6TA09275F">10.1039/C6TA09275F</a></li> <li>Chen, David Z. and An, Qi, el al. (2017) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20170104-164339438">Ordering and dimensional crossovers in metallic glasses and liquids</a>; Physical Review B; Vol. 95; No. 2; Art. No. 024103; <a href="https://doi.org/10.1103/PhysRevB.95.024103">10.1103/PhysRevB.95.024103</a></li> <li>An, Qi and Goddard, William A., III, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20161109-103212104">Superstrength through Nanotwinning</a>; Nano Letters; Vol. 16; No. 12; 7573-7579; <a href="https://doi.org/10.1021/acs.nanolett.6b03414">10.1021/acs.nanolett.6b03414</a></li> <li>Xie, Kelvin Y. and An, Qi, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20161007-082030218">Breaking the icosahedra in boron carbide</a>; Proceedings of the National Academy of Sciences of the United States of America; Vol. 113; No. 43; 12012-12016; PMCID PMC5087016; <a href="https://doi.org/10.1073/pnas.1607980113">10.1073/pnas.1607980113</a></li> <li>Li, Guodong and An, Qi, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160913-084356683">Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering</a>; Journal of Materials Chemistry A; Vol. 4; No. 38; 14625-14636; <a href="https://doi.org/10.1039/c6ta04123j">10.1039/c6ta04123j</a></li> <li>An, Qi and Qian, Jin, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160725-135346889">The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves</a>; Journal of Materials Chemistry A; Vol. 2016; No. 31; 12036-12045; <a href="https://doi.org/10.1039/C6TA03669D">10.1039/C6TA03669D</a></li> <li>An, Qi and Reddy, K. Madhav, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160816-104402282">New Ground-State Crystal Structure of Elemental Boron</a>; Physical Review Letters; Vol. 117; No. 8; Art. No. 085501; <a href="https://doi.org/10.1103/PhysRevLett.117.085501">10.1103/PhysRevLett.117.085501</a></li> <li>An, Qi and Reddy, K. Madhav, el al. 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(2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150323-095917958">Prediction of the Crystal Packing of Di-Tetrazine-Tetroxide (DTTO) Energetic Material</a>; Journal of Computational Chemistry; Vol. 37; No. 2; 163-167; <a href="https://doi.org/10.1002/jcc.23893">10.1002/jcc.23893</a></li> <li>An, Qi and Reddy, K. Madhav, el al. (2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160328-100333882">Nucleation of amorphous shear bands at nanotwins in boron suboxide</a>; Nature Communications; Vol. 7; No. 3; Art. No. 11001; PMCID PMC4804168; <a href="https://doi.org/10.1038/ncomms11001">10.1038/ncomms11001</a></li> <li>Meng, Xiangying and Wang, Lu, el al. 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(2016) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212">Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3</a>; Acta Materialia; Vol. 103; 775-780; <a href="https://doi.org/10.1016/j.actamat.2015.11.021">10.1016/j.actamat.2015.11.021</a></li> <li>Tang, Bin and An, Qi, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781">Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide</a>; Journal of Physical Chemistry C; Vol. 119; No. 43; 24649-24656; <a href="https://doi.org/10.1021/acs.jpcc.5b08086">10.1021/acs.jpcc.5b08086</a></li> <li>Xie, Kelvin Y. and An, Qi, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20151105-131542300">Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide</a>; Physical Review Letters; Vol. 115; No. 17; Art. 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(2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208">Reaction mechanism from quantum molecular dynamics for the initial thermal decomposition of 2,4,6-triamino-1,3,5-triazine-1,3,5-trioxide (MTO) and 2,4,6-trinitro-1,3,5-triazine-1,3,5-trioxide (MTO3N), promising green energetic materials</a>; Journal of Materials Chemistry A; Vol. 3; No. 22; 12044-12050; <a href="https://doi.org/10.1039/C5TA02486B">10.1039/C5TA02486B</a></li> <li>An, Qi and Goddard, William A., III (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150420-081053650">Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure</a>; Chemistry of Materials; Vol. 27; No. 8; 2855-2860; <a href="https://doi.org/10.1021/cm5046918">10.1021/cm5046918</a></li> <li>Guo, Dezhou and An, Qi, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150410-101235232">The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics</a>; Journal of Materials Chemistry A; Vol. 3; No. 10; 5409-5419; <a href="https://doi.org/10.1039/c4ta06858k">10.1039/c4ta06858k</a></li> <li>An, Qi and Jaramillo-Botero, Andres, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150223-084943995">Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations</a>; Journal of Physical Chemistry C; Vol. 119; No. 8; 4095-4103; <a href="https://doi.org/10.1021/jp5116405">10.1021/jp5116405</a></li> <li>Chen, D. Z. and Gu, X. W., el al. 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(2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150313-144216494">Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations</a>; Journal of Physical Chemistry C; Vol. 119; No. 5; 2290-2296; <a href="https://doi.org/10.1021/jp510328d">10.1021/jp510328d</a></li> <li>An, Qi and Cheng, Tao, el al. (2015) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150126-100321633">Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations</a>; Journal of Physical Chemistry C; Vol. 119; No. 4; 2196-2207; <a href="https://doi.org/10.1021/jp510951s">10.1021/jp510951s</a></li> <li>Guo, Dezhou and An, Qi, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146">Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity</a>; Journal of Physical Chemistry C; Vol. 118; No. 51; 30202-30208; <a href="https://doi.org/10.1021/jp5093527">10.1021/jp5093527</a></li> <li>An, Qi and Goddard, William A., III (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20150105-123829766">Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility</a>; Journal of Physical Chemistry Letters; Vol. 5; No. 23; 4169-4174; <a href="https://doi.org/10.1021/jz5022697">10.1021/jz5022697</a></li> <li>Merinov, Boris V. and Mueller, Jonathan E., el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20141110-133525281">ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell</a>; Journal of Physical Chemistry Letters; Vol. 5; No. 22; 4039-4043</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>Sun, Songmei and Wang, Wenzhong, el al. 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(2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671">Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide</a>; Physical Review Letters; Vol. 113; No. 9; Art. No. 095501; <a href="https://doi.org/10.1103/PhysRevLett.113.095501">10.1103/PhysRevLett.113.095501</a></li> <li>An, Qi and Goddard, William A., III, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140825-085650988">Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface</a>; Journal of Physical Chemistry C; Vol. 118; No. 34; 19918-19928; <a href="https://doi.org/10.1021/jp506501r">10.1021/jp506501r</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>Wang, L. and Zhao, F., el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140401-104129415">Grain boundary orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate compression</a>; Journal of Applied Physics; Vol. 115; No. 5; Art. No. 053528; <a href="https://doi.org/10.1063/1.4864427">10.1063/1.4864427</a></li> <li>An, Qi and Cheng, Mu-Jeng, el al. (2014) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140129-133221585">CCI Radicals As a Carbon Source for Diamond Thin Film Deposition</a>; Journal of Physical Chemistry Letters; Vol. 2014; No. 5; 481-484; <a href="https://doi.org/10.1021/jz402527y">10.1021/jz402527y</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>An, Qi and Goddard, William A., III, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20140127-095341021">Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation</a>; Journal of Physical Chemistry C; Vol. 117; No. 50; 26551-26561; <a href="https://doi.org/10.1021/jp404753v">10.1021/jp404753v</a></li> <li>Cai, Y. and Zhao, F. P., el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20131213-105819100">Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials</a>; Journal of Chemical Physics; Vol. 139; No. 16; Art. 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(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>Zhao, F. P. and An, Q., el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130319-115235410">Shock response of a model structured nanofoam of Cu</a>; Journal of Applied Physics; Vol. 113; No. 6; Art. No. 063516; <a href="https://doi.org/10.1063/1.4791758">10.1063/1.4791758</a></li> <li>Jaramillo-Botero, Andres and An, Qi, el al. (2013) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130620-153135198">Large-scale Molecular Simulations of Hypervelocity Impact of Materials</a>; Procedia Engineering; Vol. 58; 167-176; <a href="https://doi.org/10.1016/j.proeng.2013.05.020">10.1016/j.proeng.2013.05.020</a></li> <li>Jaramillo-Botero, Andres and An, Qi, el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130103-093549050">Hypervelocity Impact Effect of Molecules from Enceladus' Plume and Titan's Upper Atmosphere on NASA's Cassini Spectrometer from Reactive Dynamics Simulation</a>; Physical Review Letters; Vol. 109; No. 21; Art. No. 213201; <a href="https://doi.org/10.1103/PhysRevLett.109.213201">10.1103/PhysRevLett.109.213201</a></li> <li>An, Qi and Samwer, Konrad, el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20130128-115426619">Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu−Zr−Al</a>; Journal of Physical Chemistry Letters; Vol. 3; No. 21; 3143-3148; <a href="https://doi.org/10.1021/jz3014425">10.1021/jz3014425</a></li> <li>An, Qi and Zybin, Sergey V., el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404">Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics</a>; Journal of Physical Chemistry C; Vol. 116; No. 18; 10198-10206; <a href="https://doi.org/10.1021/jp300711m">10.1021/jp300711m</a></li> <li>An, Q. and Han, W. Z., el al. (2012) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20120427-130530361">Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation</a>; Journal of Applied Physics; Vol. 111; No. 5; Art. 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(2011) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798">Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure</a>; Journal of Physical Chemistry Letters; Vol. 2; No. 11; 1320-1323; <a href="https://doi.org/10.1021/jz200351m">10.1021/jz200351m</a></li> <li>Zhang, Guoyun and An, Qi, el al. (2011) <a href="https://resolver.caltech.edu/CaltechAUTHORS:20110317-132727662">Composition Dependence of Glass Forming Propensity in Al−Ni Alloys</a>; Journal of Physical Chemistry C; Vol. 115; No. 5; 2320-2331; <a href="https://doi.org/10.1021/jp107382u">10.1021/jp107382u</a></li> <li>Jaramillo-Botero, Andres and Su, Julius, el al. 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