Qi An, Ph.D. - Publications

Affiliations: 
2012 Materials Science California Institute of Technology, Pasadena, CA 
Area:
Theoretical chemistry

116 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Fuller J, An Q, Fortunelli A, Goddard WA. Reaction Mechanisms, Kinetics, and Improved Catalysts for Ammonia Synthesis from Hierarchical High Throughput Catalyst Design. Accounts of Chemical Research. PMID 35387450 DOI: 10.1021/acs.accounts.1c00789  0.347
2021 An Q, Johnson WL, Samwer K, Corona SL, Shen Y, Goddard WA. The L-G phase transition in binary Cu-Zr metallic liquids. Physical Chemistry Chemical Physics : Pccp. 24: 497-506. PMID 34904146 DOI: 10.1039/d1cp04157f  0.326
2021 Lindley SA, An Q, Goddard WA, Cooper JK. Spatiotemporal Temperature and Pressure in Thermoplasmonic Gold Nanosphere-Water Systems. Acs Nano. PMID 33621047 DOI: 10.1021/acsnano.0c09804  0.343
2021 Karre R, Guo D, Song S, Hu Y, Liu Y, Guo Q, Liu P, Wang X, An Q, Reddy KM. Vacancy-driven shear localization in silicon nitride Scripta Materialia. 190: 163-167. DOI: 10.1016/J.Scriptamat.2020.08.052  0.36
2020 An Q, McDonald M, Fortunelli A, Goddard WA. Controlling the Shapes of Nanoparticles by Dopant-Induced Enhancement of Chemisorption and Catalytic Activity: Application to Fe-Based Ammonia Synthesis. Acs Nano. PMID 33355457 DOI: 10.1021/acsnano.0c09346  0.317
2020 An Q, Mcdonald M, Fortunelli A, Goddard WA. Si-doped Fe Catalyst for Ammonia Synthesis at Dramatically Decreased Pressures and Temperatures. Journal of the American Chemical Society. PMID 32271551 DOI: 10.1021/Jacs.9B13996  0.414
2020 An Q, Johnson WL, Samwer K, Corona SL, Goddard WA. First Order Phase Transition in Liquid Ag to the Heterogeneous G-Phase. The Journal of Physical Chemistry Letters. PMID 31903768 DOI: 10.1021/Acs.Jpclett.9B03699  0.421
2020 Guo D, Zybin SV, Goddard WA, An Q. Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide The Journal of Physical Chemistry C. 124: 9787-9794. DOI: 10.1021/Acs.Jpcc.0C02010  0.413
2020 Li G, An Q, Aydemir U, Morozov SI, Duan B, Zhai P, Zhang Q, Goddard WA. Intrinsic mechanical behavior of MgAgSb thermoelectric material: An ab initio study Journal of Materiomics. 6: 24-32. DOI: 10.1016/J.Jmat.2019.11.002  0.458
2020 He Y, Shen Y, Tang B, An Q. Enhanced strength and ductility of superhard boron carbide through injecting electrons Journal of the European Ceramic Society. 40: 4428-4435. DOI: 10.1016/J.Jeurceramsoc.2020.06.004  0.307
2020 Wang X, Shen Y, Song S, Liu P, An Q, Reddy KM. Atomic-scale understanding of the γ/α2 interface in a TiAl alloy Journal of Alloys and Compounds. 846: 156381. DOI: 10.1016/J.Jallcom.2020.156381  0.324
2020 Li B, Shen Y, An Q. Structural origin of reversible martensitic transformation and reversible twinning in NiTi shape memory alloy Acta Materialia. 199: 240-252. DOI: 10.1016/J.Actamat.2020.08.039  0.337
2020 An Q, Johnson WL, Samwer K, Corona SL, Goddard WA. Formation of two glass phases in binary Cu-Ag liquid Acta Materialia. 195: 274-281. DOI: 10.1016/J.Actamat.2020.05.060  0.421
2020 Huang M, Li G, An Q, Zhai P, Goddard WA. Structural failure of layered thermoelectric In4Se3-δ semiconductors is dominated by shear slippage Acta Materialia. 187: 84-90. DOI: 10.1016/J.Actamat.2020.01.045  0.459
2020 Gaffney AM, An Q, Goddard WA, Diao W, Glazoff MV. Toward Concurrent Engineering of the M1-Based Catalytic Systems for Oxidative Dehydrogenation (ODH) of Alkanes Topics in Catalysis. 63: 1667-1681. DOI: 10.1007/S11244-020-01327-7  0.415
2019 Zhou J, Yang Y, Yang Y, Kim DS, Yuan A, Tian X, Ophus C, Sun F, Schmid AK, Nathanson M, Heinz H, An Q, Zeng H, Ercius P, Miao J. Observing crystal nucleation in four dimensions using atomic electron tomography. Nature. 570: 500-503. PMID 31243385 DOI: 10.1038/S41586-019-1317-X  0.334
2019 Tang B, He Y, Goddard WA, An Q. First principles predicting enhanced ductility of boride carbide through magnesium microalloying Journal of the American Ceramic Society. 102: 5514-5523. DOI: 10.1111/Jace.16383  0.428
2019 Wang H, Morozov SI, Goddard WA, An Q. Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors Physical Review B. 99. DOI: 10.1103/Physrevb.99.161202  0.387
2019 Shen Y, Wang H, An Q. Enhanced ductility of III-V covalent semiconductors from electrons and holes Journal of Applied Physics. 126: 195105. DOI: 10.1063/1.5128237  0.344
2019 Mcdonald M, Fuller J, Fortunelli A, Goddard WA, An Q. Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from Quantum-Mechanics-Based Hierarchical High-Throughput Catalyst Screening The Journal of Physical Chemistry C. 123: 17375-17383. DOI: 10.1021/Acs.Jpcc.9B04386  0.413
2019 Ye C, An Q, Zhang W, Goddard WA. Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β-HMX to δ-HMX The Journal of Physical Chemistry C. 123: 9231-9236. DOI: 10.1021/Acs.Jpcc.9B01169  0.441
2019 Madhav Reddy K, Guo D, Lahkar S, Cheng C, Shinoda Y, An Q, Wang X. Graphite interface mediated grain-boundary sliding leads to enhanced mechanical properties of nanocrystalline silicon carbide Materialia. 7: 100394. DOI: 10.1016/J.Mtla.2019.100394  0.337
2019 Gao Y, Ma Y, An Q, Levitas V, Zhang Y, Feng B, Chaudhuri J, Goddard WA. Shear driven formation of nano-diamonds at sub-gigapascals and 300 K Carbon. 146: 364-368. DOI: 10.1016/J.Carbon.2019.02.012  0.438
2019 Li G, He J, An Q, Morozov SI, Hao S, Zhai P, Zhang Q, Goddard WA, Snyder GJ. Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning Acta Materialia. 169: 9-14. DOI: 10.1016/J.Actamat.2019.02.041  0.424
2018 Guo D, An Q. Thermal Stability and Detonation Properties of Potassium 4,4'-Bis(dinitromethyl)-3,3'-Azofurazanate, an Environmental Friendly Energetic Three-Dimensional Metal-Organic Framework. Acs Applied Materials & Interfaces. PMID 30525412 DOI: 10.1021/Acsami.8B19611  0.319
2018 An Q, Shen Y, Fortunelli A, Goddard WA. QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis. Journal of the American Chemical Society. PMID 30479122 DOI: 10.1021/Jacs.8B10499  0.42
2018 Guo D, Song S, Luo R, Goddard WA, Chen M, Reddy KM, An Q. Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide. Physical Review Letters. 121: 145504. PMID 30339450 DOI: 10.1103/Physrevlett.121.145504  0.482
2018 Cheng T, Jaramillo-Botero A, An Q, Ilyin DV, Naserifar S, Goddard WA. First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces. Proceedings of the National Academy of Sciences of the United States of America. PMID 30076227 DOI: 10.1073/Pnas.1800035115  0.447
2018 Yang X, Goddard WA, An Q. Asymmetric twins in boron rich boron carbide. Physical Chemistry Chemical Physics : Pccp. PMID 29717734 DOI: 10.1039/C8Cp01429A  0.48
2018 Qian J, An Q, Fortunelli A, Nielsen RJ, Goddard WA. Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface. Journal of the American Chemical Society. PMID 29701965 DOI: 10.1021/Jacs.7B13409  0.658
2018 Sarker S, Isheim D, King G, An Q, Chandra D, Morozov SI, Page K, Wermer JN, Seidman DN, Dolan M. Icosahedra clustering and short range order in Ni-Nb-Zr amorphous membranes. Scientific Reports. 8: 6084. PMID 29666391 DOI: 10.1038/S41598-018-24433-9  0.305
2018 Yang X, Coleman SP, Lasalvia J, Goddard WA, An Q. Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide. Acs Applied Materials & Interfaces. PMID 29346723 DOI: 10.1021/Acsami.7B16782  0.477
2018 Li G, An Q, Morozov SI, Duan B, Zhai P, Zhang Q, Goddard III WA, Snyder GJ. Determining ideal strength and failure mechanism of thermoelectric CuInTe2 through quantum mechanics Journal of Materials Chemistry A. 6: 11743-11750. DOI: 10.1039/C8Ta03837F  0.313
2018 Guo D, Guo D, Huang F, An Q. Influence of Silicon on the Detonation Performance of Energetic Materials from First-Principles Molecular Dynamics Simulations The Journal of Physical Chemistry C. 122: 24481-24487. DOI: 10.1021/Acs.Jpcc.8B08305  0.349
2018 Yang X, Goddard WA, An Q. Structure and Properties of Boron-Very-Rich Boron Carbides: B12 Icosahedra Linked through Bent CBB Chains The Journal of Physical Chemistry C. 122: 2448-2453. DOI: 10.1021/Acs.Jpcc.7B11767  0.446
2018 Li G, An Q, Morozov SI, Duan B, Goddard WA, Zhai P, Zhang Q, Jeffrey Snyder G. Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning Scripta Materialia. 157: 90-94. DOI: 10.1016/J.Scriptamat.2018.08.002  0.414
2018 Khan AU, Etzold AM, Yang X, Domnich V, Xie KY, Hwang C, Behler KD, Chen M, An Q, LaSalvia JC, Hemker KJ, Goddard WA, Haber RA. Locating Si atoms in Si-doped boron carbide: A route to understand amorphization mitigation mechanism Acta Materialia. 157: 106-113. DOI: 10.1016/J.Actamat.2018.07.021  0.438
2018 Li G, Aydemir U, Morozov SI, Miller SA, An Q, Goddard WA, Zhai P, Zhang Q, Snyder GJ. Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness Acta Materialia. 149: 341-349. DOI: 10.1016/J.Actamat.2018.02.063  0.409
2018 Kunka C, An Q, Rudawski N, Subhash G, Zheng J, Halls V, Singh J. Nanotwinning and amorphization of boron suboxide Acta Materialia. 147: 195-202. DOI: 10.1016/J.Actamat.2018.01.048  0.343
2017 Li G, Morozov SI, Zhang Q, An Q, Zhai P, Snyder GJ. Enhanced Strength Through Nanotwinning in the Thermoelectric Semiconductor InSb. Physical Review Letters. 119: 215503. PMID 29219419 DOI: 10.1103/Physrevlett.119.215503  0.358
2017 Li G, Aydemir U, Morozov SI, Wood M, An Q, Zhai P, Zhang Q, Goddard WA, Snyder GJ. Superstrengthening Bi_{2}Te_{3} through Nanotwinning. Physical Review Letters. 119: 085501. PMID 28952748 DOI: 10.1103/Physrevlett.119.085501  0.465
2017 An Q, Madhav Reddy K, Xie KY, Hemker KJ, Goddard WA. Erratum: New Ground-State Crystal Structure of Elemental Boron [Phys. Rev. Lett. 117, 085501 (2016)]. Physical Review Letters. 118: 159902. PMID 28452528 DOI: 10.1103/Physrevlett.118.159902  0.384
2017 An Q, Reddy KM, Xie KY, Hemker KJ, Goddard WA. An et al. Reply. Physical Review Letters. 118: 089602. PMID 28282183 DOI: 10.1103/Physrevlett.118.089602  0.389
2017 Cheng T, Goddard WA, An Q, Xiao H, Merinov B, Morozov S. Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells. Physical Chemistry Chemical Physics : Pccp. PMID 28067933 DOI: 10.1039/C6Cp08055C  0.56
2017 Chen DZ, An Q, Goddard WA, Greer JR. Ordering and dimensional crossovers in metallic glasses and liquids Physical Review B. 95. DOI: 10.1103/Physrevb.95.024103  0.428
2017 An Q, Goddard WA. Nanotwins soften boron-rich boron carbide (B13C2) Applied Physics Letters. 110: 111902. DOI: 10.1063/1.4978644  0.431
2017 An Q, Goddard WA. Ductility in Crystalline Boron Subphosphide (B12P2) for Large Strain Indentation The Journal of Physical Chemistry C. 121: 16644-16649. DOI: 10.1021/Acs.Jpcc.7B05429  0.46
2017 An Q, Goddard WA. Improved Ductility of B12 Icosahedra-based Superhard Materials through Icosahedral Slip The Journal of Physical Chemistry C. 121: 11831-11838. DOI: 10.1021/Acs.Jpcc.7B01761  0.456
2016 An Q, Goddard WA, Xie KY, Sim GD, Hemker KJ, Munhollon T, Toksoy MF, Haber RA. Superstrength through Nanotwinning. Nano Letters. 16: 7573-7579. PMID 27960511 DOI: 10.1021/Acs.Nanolett.6B03414  0.482
2016 Xie KY, An Q, Sato T, Breen AJ, Ringer SP, Goddard WA, Cairney JM, Hemker KJ. Breaking the icosahedra in boron carbide. Proceedings of the National Academy of Sciences of the United States of America. 113: 12012-12016. PMID 27790982 DOI: 10.1073/Pnas.1607980113  0.453
2016 An Q, Reddy KM, Xie KY, Hemker KJ, Goddard WA. New Ground-State Crystal Structure of Elemental Boron. Physical Review Letters. 117: 085501. PMID 27588864 DOI: 10.1103/Physrevlett.117.085501  0.414
2016 An Q, Samwer K, Demetriou MD, Floyd MC, Duggins DO, Johnson WL, Goddard WA. How the toughness in metallic glasses depends on topological and chemical heterogeneity. Proceedings of the National Academy of Sciences of the United States of America. PMID 27307438 DOI: 10.1073/Pnas.1607506113  0.46
2016 An Q, Kolan MR, Dong H, Chen M, Oganov AR, Goddard Iii WA. Nanotwinned Boron Suboxide (B6O): New Ground State of B6O. Nano Letters. PMID 27253270 DOI: 10.1021/Acs.Nanolett.6B01204  0.315
2016 An Q, Reddy KM, Qian J, Hemker KJ, Chen MW, Goddard Iii WA. Nucleation of amorphous shear bands at nanotwins in boron suboxide. Nature Communications. 7: 11001. PMID 27001922 DOI: 10.1038/Ncomms11001  0.355
2016 Meng X, Wang L, Liu D, Wen X, Zhu Q, Goddard WA, An Q. Discovery of Fe2P-Type Ti(Zr/Hf)2O6 Photocatalysts toward Water Splitting Chemistry of Materials. 28: 1335-1342. DOI: 10.1021/Acs.Chemmater.5B04256  0.429
2016 Li G, An Q, Goddard WA, Hanus R, Zhai P, Zhang Q, Snyder GJ. Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb3 Acta Materialia. 103: 775-780. DOI: 10.1016/J.Actamat.2015.11.021  0.448
2015 Guo D, Zybin SV, An Q, Goddard Iii WA, Huang F. Prediction of the Chapman-Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 26688211 DOI: 10.1039/C5Cp04516A  0.333
2015 Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Ferroli RB, Ban Y, Bennett DW, Bennett JV, Bertani M, et al. Observation of a Neutral Structure near the DD[over ¯]^{*} Mass Threshold in e^{+}e^{-}→(DD[over ¯]^{*})^{0}π^{0} at sqrt[s]=4.226 and 4.257 GeV. Physical Review Letters. 115: 222002. PMID 26650295 DOI: 10.1103/Physrevlett.115.222002  0.362
2015 Ablikim M, Achasov MN, Ai XC, Albayrak O, Albrecht M, Ambrose DJ, Amoroso A, An FF, An Q, Bai JZ, Baldini Ferroli R, Ban Y, Bennett DW, Bennett JV, Bertani M, et al. Measurement of the Absolute Branching Fraction for Λ_{c}^{+}→Λe^{+}ν_{e}. Physical Review Letters. 115: 221805. PMID 26650293 DOI: 10.1103/Physrevlett.115.221805  0.36
2015 Xie KY, An Q, Toksoy MF, McCauley JW, Haber RA, Goddard WA, Hemker KJ. Atomic-Level Understanding of "Asymmetric Twins" in Boron Carbide. Physical Review Letters. 115: 175501. PMID 26551123 DOI: 10.1103/Physrevlett.115.175501  0.439
2015 Chen DZ, Shi CY, An Q, Zeng Q, Mao WL, Goddard WA, Greer JR. Fractal atomic-level percolation in metallic glasses. Science (New York, N.Y.). 349: 1306-10. PMID 26383945 DOI: 10.1126/Science.Aab1233  0.45
2015 An Q, Goddard WA. Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility. Physical Review Letters. 115: 105501. PMID 26382683 DOI: 10.1103/Physrevlett.115.105501  0.487
2015 Mendoza-Cortes JL, An Q, Goddard WA, Ye C, Zybin S. Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material. Journal of Computational Chemistry. PMID 25788128 DOI: 10.1002/Jcc.23893  0.421
2015 Chen DZ, Gu XW, An Q, Goddard WA, Greer JR. Ductility and work hardening in nano-sized metallic glasses Applied Physics Letters. 106. DOI: 10.1063/1.4907773  0.426
2015 Ye CC, An Q, Cheng T, Zybin S, Naserifar S, Ju XH, Goddard WA. 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 Journal of Materials Chemistry A. 3: 12044-12050. DOI: 10.1039/C5Ta02486B  0.479
2015 Ye CC, An Q, Goddard WA, Cheng T, Liu WG, Zybin SV, Ju XH. Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: Implications for a promising energetic material Journal of Materials Chemistry A. 3: 1972-1978. DOI: 10.1039/C4Ta05676K  0.412
2015 An Q, Jaramillo-Botero A, Liu W, Goddard WA. Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations The Journal of Physical Chemistry C. 119: 4095-4103. DOI: 10.1021/Jp5116405  0.419
2015 An Q, Cheng T, Goddard WA, Zybin SV. Anisotropic Impact Sensitivity and Shock Induced Plasticity of TKX-50 (Dihydroxylammonium 5,5′-bis(tetrazole)-1,1′-diolate) Single Crystals: From Large-Scale Molecular Dynamics Simulations The Journal of Physical Chemistry C. 119: 2196-2207. DOI: 10.1021/Jp510951S  0.499
2015 Ye C, An Q, Goddard WA, Cheng T, Zybin S, Ju X. Initial Decomposition Reactions of Bicyclo-HMX [BCHMX or cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d]imidazole] from Quantum Molecular Dynamics Simulations Journal of Physical Chemistry C. 150123143703008. DOI: 10.1021/Jp510328D  0.418
2015 An Q, Goddard WA. Boron suboxide and boron subphosphide crystals: Hard ceramics that shear without brittle failure Chemistry of Materials. 27: 2855-2860. DOI: 10.1021/Cm5046918  0.481
2015 Tang B, An Q, Goddard WA. Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide Journal of Physical Chemistry C. 119: 24649-24656. DOI: 10.1021/Acs.Jpcc.5B08086  0.461
2015 Li G, An Q, Li W, Goddard WA, Zhai P, Zhang Q, Snyder GJ. Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb3 Chemistry of Materials. 27: 6329-6336. DOI: 10.1021/Acs.Chemmater.5B02268  0.458
2014 An Q, Goddard WA. Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility. The Journal of Physical Chemistry Letters. 5: 4169-74. PMID 26278950 DOI: 10.1021/Jz5022697  0.425
2014 An Q, Xiao H, Goddard WA, Meng X. Stability of NNO and NPO Nanotube Crystals. The Journal of Physical Chemistry Letters. 5: 485-9. PMID 26276596 DOI: 10.1021/Jz402682Y  0.598
2014 An Q, Cheng MJ, Goddard WA, Jaramillo-Botero A. CCl Radicals As a Carbon Source for Diamond Thin Film Deposition. The Journal of Physical Chemistry Letters. 5: 481-4. PMID 26276595 DOI: 10.1021/Jz402527Y  0.41
2014 Merinov BV, Mueller JE, van Duin AC, An Q, Goddard WA. ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. The Journal of Physical Chemistry Letters. 5: 4039-43. PMID 26276491 DOI: 10.1021/Jz501891Y  0.64
2014 An Q, Goddard WA, Cheng T. Atomistic explanation of shear-induced amorphous band formation in boron carbide. Physical Review Letters. 113: 095501. PMID 25215991 DOI: 10.1103/Physrevlett.113.095501  0.465
2014 Cai Y, Zhao FP, An Q, Wu HA, Goddard WA, Luo SN. Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials. The Journal of Chemical Physics. 139: 164704. PMID 24182061 DOI: 10.1063/1.4825400  0.477
2014 Ravelo R, Germann TC, Guerrero O, An Q, Holian BL. Erratum: Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations [Phys. Rev. B88, 134101 (2013)] Physical Review B. 89. DOI: 10.1103/Physrevb.89.099902  0.322
2014 Wang L, Zhao F, Zhao FP, Cai Y, An Q, Luo SN. Grain boundary orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate compression Journal of Applied Physics. 115: 53528. DOI: 10.1063/1.4864427  0.324
2014 An Q, Liu W, Goddard WA, Cheng T, Zybin SV, Xiao H. Initial Steps of Thermal Decomposition of Dihydroxylammonium 5,5′-bistetrazole-1,1′-diolate Crystals from Quantum Mechanics The Journal of Physical Chemistry C. 118: 27175-27181. DOI: 10.1021/Jp509582X  0.595
2014 Guo D, An Q, Goddard WA, Zybin SV, Huang F. Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity The Journal of Physical Chemistry C. 118: 30202-30208. DOI: 10.1021/Jp5093527  0.476
2014 An Q, Goddard WA, Zybin SV, Luo S. Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface The Journal of Physical Chemistry C. 118: 19918-19928. DOI: 10.1021/Jp506501R  0.431
2014 An Q, Goddard WA, Xiao H, Cheng T. Deformation Induced Solid–Solid Phase Transitions in Gamma Boron Chemistry of Materials. 26: 4289-4298. DOI: 10.1021/Cm5020114  0.562
2014 Pan H, Meng X, An Q, Wen X, Qin G, Goddard WA. The relation of mechanical properties and local structures in bulk Mg 54 (Cu 1− x Ag x ) 35 Y 11 metallic glasses: Ab initio molecular dynamics simulations Computational Materials Science. 92: 313-317. DOI: 10.1016/J.Commatsci.2014.05.066  0.469
2013 Chen DZ, Jang D, Guan KM, An Q, Goddard WA, Greer JR. Nanometallic glasses: size reduction brings ductility, surface state drives its extent. Nano Letters. 13: 4462-8. PMID 23978318 DOI: 10.1021/Nl402384R  0.42
2013 Xiao H, An Q, Goddard WA, Liu WG, Zybin SV. 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: 5321-5. PMID 23503849 DOI: 10.1073/Pnas.1222890110  0.553
2013 Ravelo R, Germann TC, Guerrero O, An Q, Holian BL. Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations Physical Review B. 88. DOI: 10.1103/Physrevb.88.134101  0.355
2013 Zhao FP, An Q, Li B, Wu HA, Goddard WA, Luo SN. Shock response of a model structured nanofoam of Cu Journal of Applied Physics. 113: 063516. DOI: 10.1063/1.4791758  0.456
2013 An Q, Goddard WA, Zybin SV, Jaramillo-Botero A, Zhou T. Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation The Journal of Physical Chemistry C. 117: 26551-26561. DOI: 10.1021/Jp404753V  0.426
2013 Jaramillo-Botero A, An Q, Theofanis PL, Goddard WA. Large-scale molecular simulations of hypervelocity impact of materials Procedia Engineering. 58: 167-176. DOI: 10.1016/J.Proeng.2013.05.020  0.764
2012 An Q, Samwer K, Goddard WA, Johnson WL, Jaramillo-Botero A, Garret G, Demetriou MD. Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu-Zr-Al. The Journal of Physical Chemistry Letters. 3: 3143-8. PMID 26296020 DOI: 10.1021/Jz3014425  0.466
2012 Jaramillo-Botero A, An Q, Cheng MJ, Goddard WA, Beegle LW, Hodyss R. Hypervelocity impact effect of molecules from Enceladus' plume and Titan's upper atmosphere on NASA's Cassini spectrometer from reactive dynamics simulation. Physical Review Letters. 109: 213201. PMID 23215593 DOI: 10.1103/Physrevlett.109.213201  0.435
2012 Han WZ, An Q, Luo SN, Germann TC, Tonks DL, Goddard WA. Deformation and spallation of shocked Cu bicrystals withΣ3 coherent and symmetric incoherent twin boundaries Physical Review B. 85. DOI: 10.1103/Physrevb.85.024107  0.445
2012 An Q, Han WZ, Luo SN, Germann TC, Tonks DL, Goddard WA. Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation Journal of Applied Physics. 111: 053525. DOI: 10.1063/1.3692079  0.408
2012 An Q, Luo SN, Goddard WA, Han WZ, Arman B, Johnson WL. Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates Applied Physics Letters. 100. DOI: 10.1063/1.3675909  0.433
2012 Huang L, Han WZ, An Q, Goddard WA, Luo SN. Shock-induced consolidation and spallation of Cu nanopowders Journal of Applied Physics. 111: 013508. DOI: 10.1063/1.3675174  0.468
2012 An Q, Samwer K, Goddard WA, Johnson WL, Jaramillo-Botero A, Garret G, Demetriou MD. Predicted optimum composition for the glass-forming ability of bulk amorphous alloys: Application to Cu-Zr-Al Journal of Physical Chemistry Letters. 3: 3143-3148. DOI: 10.1021/jz3014425  0.317
2012 An Q, Liu Y, Zybin SV, Kim H, Goddard WA. Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics The Journal of Physical Chemistry C. 116: 10198-10206. DOI: 10.1021/Jp300711M  0.59
2011 An Q, Garrett G, Samwer K, Liu Y, Zybin SV, Luo SN, Demetriou MD, Johnson WL, Goddard WA. Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure. The Journal of Physical Chemistry Letters. 2: 1320-3. PMID 26295428 DOI: 10.1021/Jz200351M  0.441
2011 An Q, Zybin SV, Goddard WA, Jaramillo-Botero A, Blanco M, Luo S. Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials Physical Review B. 84. DOI: 10.1103/Physrevb.84.220101  0.486
2011 Arman B, An Q, Luo SN, Desai TG, Tonks DL, Çaǧin T, Goddard WA. Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading Journal of Applied Physics. 109. DOI: 10.1063/1.3524559  0.438
2011 Zhang G, An Q, Goddard WA. Composition dependence of glass forming propensity in Al-Ni alloys Journal of Physical Chemistry C. 115: 2320-2331. DOI: 10.1021/Jp107382U  0.478
2010 Luo S, Germann TC, Tonks DL, An Q. Shock wave loading and spallation of copper bicrystals with asymmetric Σ3⟨110⟩ tilt grain boundaries Journal of Applied Physics. 108: 093526. DOI: 10.1063/1.3506707  0.319
2010 Luo SN, Germann TC, Desai TG, Tonks DL, An Q. Anisotropic shock response of columnar nanocrystalline Cu Journal of Applied Physics. 107. DOI: 10.1063/1.3437654  0.319
2010 Han L, An Q, Fu R, Zheng L, Luo S. Local and bulk melting of Cu at grain boundaries Physica B: Condensed Matter. 405: 748-753. DOI: 10.1016/J.Physb.2009.09.099  0.314
2010 Han L, An Q, Luo S, Goddard W. Ultra-elastic and inelastic impact of Cu nanoparticles Materials Letters. 64: 2230-2232. DOI: 10.1016/J.Matlet.2010.07.015  0.309
2009 Han LB, An Q, Fu RS, Zheng L, Luo SN. Melting of defective Cu with stacking faults. The Journal of Chemical Physics. 130: 024508. PMID 19154039 DOI: 10.1063/1.3049799  0.301
2009 Luo S, An Q, Germann TC, Han L. Shock-induced spall in solid and liquid Cu at extreme strain rates Journal of Applied Physics. 106: 013502. DOI: 10.1063/1.3158062  0.315
2008 An Q, Luo S, Han L, Zheng L, Tschauner O. Melting of Cu under hydrostatic and shock wave loading to high pressures Journal of Physics: Condensed Matter. 20: 095220. DOI: 10.1088/0953-8984/20/9/095220  0.338
2008 Luo S, Han L, Xie Y, An Q, Zheng L, Xia K. The relation between shock-state particle velocity and free surface velocity: A molecular dynamics study on single crystal Cu and silica glass Journal of Applied Physics. 103: 093530. DOI: 10.1063/1.2919571  0.311
2007 Zheng L, An Q, Xie Y, Sun Z, Luo SN. Homogeneous nucleation and growth of melt in copper. The Journal of Chemical Physics. 127: 164503. PMID 17979356 DOI: 10.1063/1.2790424  0.314
2006 Zheng L, An Q, Fu R, Ni S, Luo SN. Densification of silica glass at ambient pressure. The Journal of Chemical Physics. 125: 154511. PMID 17059276 DOI: 10.1063/1.2358130  0.333
2006 An Q, Zheng L, Fu R, Ni S, Luo SN. Solid-liquid transitions of sodium chloride at high pressures. The Journal of Chemical Physics. 125: 154510. PMID 17059275 DOI: 10.1063/1.2357737  0.306
2006 LUO S, ZHENG L, AN Q, ZHAO S. TENSILE FAILURE OF SINGLE-CRYSTAL AND NANOCRYSTALLINE LENNARD-JONES SOLIDS UNDER UNIAXIAL STRAIN International Journal of Modern Physics C. 17: 1551-1561. DOI: 10.1142/S0129183106010017  0.315
2006 An Q, Zheng L, Luo S. Vacancy-induced densification of silica glass Journal of Non-Crystalline Solids. 352: 3320-3325. DOI: 10.1016/J.Jnoncrysol.2006.04.024  0.323
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