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Number of items: 95.

2019

Cheng, Tao and Jaramillo-Botero, Andres and An, Qi et al. (2019) 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, 116 (37). pp. 18193-18201. ISSN 0027-8424. http://resolver.caltech.edu/CaltechAUTHORS:20180803-131623344

Tang, Bin and He, Yi and Goddard, William A., III et al. (2019) First principles predicting enhanced ductility of boride carbide through magnesium microalloying. Journal of the American Ceramic Society, 102 (9). pp. 5514-5523. ISSN 0002-7820. http://resolver.caltech.edu/CaltechAUTHORS:20190301-174229554

Mcdonald, Molly and Fuller, Jon and Fortunelli, Alessandro et al. (2019) Highly Efficient Ni-Doped Iron Catalyst for Ammonia Synthesis from QM-Based Hierarchical High Throughput Catalyst Screening. Journal of Physical Chemistry C, 123 (28). pp. 17375-17383. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20190620-151929496

Fuller, Jon and Fortunelli, Alessandro and Goddard, William A., III et al. (2019) Reaction mechanism and kinetics for ammonia synthesis on the Fe(211) reconstructed surface. Physical Chemistry Chemical Physics, 21 (21). pp. 11444-11454. ISSN 1463-9076. http://resolver.caltech.edu/CaltechAUTHORS:20190521-110908971

Li, Guodong and He, Jiangang and An, Qi et al. (2019) Dramatically reduced lattice thermal conductivity of Mg_2Si thermoelectric material from nanotwinning. Acta Materialia, 169 . pp. 9-14. ISSN 1359-6454. http://resolver.caltech.edu/CaltechAUTHORS:20190301-101134456

Gao, Yang and Ma, Yanzhang and An, Qi et al. (2019) Shear driven formation of nano-diamonds at sub-gigapascals and 300 K. Carbon, 146 . pp. 364-368. ISSN 0008-6223. http://resolver.caltech.edu/CaltechAUTHORS:20190206-104941419

Wang, Hongwei and Morozov, Sergey I. and Goddard, William A., III et al. (2019) Light irradiation induced brittle-to-ductile and ductile-to-brittle transition in inorganic semiconductors. Physical Review B, 99 (16). Art. No. 161202. ISSN 2469-9950. http://resolver.caltech.edu/CaltechAUTHORS:20190412-085819116

Ye, Cai-Chao and An, Qi and Zhang, Wen-Qing et al. (2019) Initial Decomposition of HMX Energetic Material from Quantum Molecular Dynamics and the Molecular Structure Transition of β- to δ-HMX. Journal of Physical Chemistry C, 123 (14). pp. 9231-9236. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20190326-085324536

2018

An, Qi and Shen, Yidi and Fortunelli, Alessandro et al. (2018) QM-Mechanism-Based Hierarchical High-Throughput in silico Screening Catalyst Design for Ammonia Synthesis. Journal of the American Chemical Society, 140 (50). pp. 17702-17710. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20181127-103059641

Li, Guodong and An, Qi and Morozov, Sergey I. et al. (2018) Mechanical softening of thermoelectric semiconductor Mg_2Si from nanotwinning. Scripta Materialia, 157 . pp. 90-94. ISSN 1359-6462. http://resolver.caltech.edu/CaltechAUTHORS:20180809-080526657

Guo, Dezhou and Song, Shuangxi and Luo, Ruichun et al. (2018) Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide. Physical Review Letters, 121 (14). Art. No. 145504. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20181008-100844030

Khan, Atta U. and Etzold, Anthony M. and Yang, Xiaokun et al. (2018) Locating Si atoms in Si-Doped Boron Carbide: a Route to Understand Amorphization Mitigation Mechanism. Acta Materialia, 157 . pp. 106-113. ISSN 1359-6454. http://resolver.caltech.edu/CaltechAUTHORS:20180711-164757330

Li, Guodong and An, Qi and Morozov, Sergey I. et al. (2018) Ductile deformation mechanism in semiconductor α-Ag_(2)S. npj Computational Materials, 4 (1). Art. No. 44. ISSN 2057-3960. http://resolver.caltech.edu/CaltechAUTHORS:20180816-101726858

Goddard, William and An, Qi and Ma, Yanzhang (2018) Atomistic simulations of the impact of extreme conditions of pressure, shear, and temperature on structures and properties of materials. In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA. http://resolver.caltech.edu/CaltechAUTHORS:20181108-161858031

Li, Guodong and An, Qi and Morozov, Sergey I. et al. (2018) Determining ideal strength and failure mechanism of thermoelectric CuInTe_2 through quantum mechanics. Journal of Materials Chemistry A, 6 (25). pp. 11743-11750. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20180608-100717105

Qian, Jin and An, Qi and Fortunelli, Alessandro et al. (2018) Reaction mechanism and kinetics for ammonia synthesis on the Fe(111) Surface. Journal of the American Chemical Society, 140 (20). pp. 6288-6297. ISSN 0002-7863. http://resolver.caltech.edu/CaltechAUTHORS:20180427-105456274

Yang, Xiaokun and Goddard, William A., III and An, Qi (2018) Asymmetric twins in boron rich boron carbide. Physical Chemistry Chemical Physics, 20 (19). pp. 13340-13347. ISSN 1463-9076. http://resolver.caltech.edu/CaltechAUTHORS:20180502-085707003

Li, Guodong and Aydemir, Umut and Morozov, Sergey I. et al. (2018) Mechanical properties in thermoelectric oxides: Ideal strength, deformation mechanism, and fracture toughness. Acta Materialia, 149 . pp. 341-349. ISSN 1359-6454. http://resolver.caltech.edu/CaltechAUTHORS:20180308-073744068

Yang, Xiaokun and Coleman, Shawn P. and Lasalvia, Jerry et al. (2018) Shear-Induced Brittle Failure along Grain Boundaries in Boron Carbide. ACS Applied Materials & Interfaces, 10 (5). pp. 5072-5080. ISSN 1944-8244. http://resolver.caltech.edu/CaltechAUTHORS:20180119-111301991

Yang, Xiaokun and Goddard, William A., III and An, Qi (2018) The Structure and Properties of Boron-Very-Rich Boron Carbides: B_(12) Icosahedra Linked through Bent CBB Chains. Journal of Physical Chemistry C, 122 (4). pp. 2448-2453. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20180104-140230554

2017

Chen, Hetuo and Fu, Xuewen and An, Qi et al. (2017) Determining the Quality Factor of Dielectric Ceramic Mixtures with Dielectric Constants in the Microwave Frequency Range. Scientific Reports, 7 . Art. No. 14120. ISSN 2045-2322. http://resolver.caltech.edu/CaltechAUTHORS:20171030-134335924

Li, Guodong and Aydemir, Umut and Morozov, Sergey I. et al. (2017) Superstrengthening Bi_2Te_3 through Nanotwinning. Physical Review Letters, 119 (8). Art. No. 085501. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20170828-105018692

An, Qi and Goddard, William A., III (2017) Ductility in Crystalline Boron Subphosphide (B_(12)P_2) for Large Strain Indentation. Journal of Physical Chemistry C, 121 (30). pp. 16644-16649. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20170712-073553748

An, Qi and Goddard, William A., III (2017) Improved Ductility of B_(12) Icosahedra-Based Superhard Materials Through Icosahedral Slip. Journal of Physical Chemistry C, 121 (21). pp. 11831-11838. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20170512-100605335

Li, Guodong and Aydemir, Umut and Wood, Max et al. (2017) Deformation mechanisms in high-efficiency thermoelectric layered Zintl compounds. Journal of Materials Chemistry A (19). pp. 9050-9059. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20170426-085318914

Ye, Cai-Chao and An, Qi and Xu, Si-Yu et al. (2017) Adsorption and decomposition of HMX and CL-20 on Al(111) surface by DFT investigation. Surface and Interface Analysis, 49 (5). pp. 441-449. ISSN 0142-2421. http://resolver.caltech.edu/CaltechAUTHORS:20170410-154117263

An, Qi and Goddard, William A., III (2017) Nanotwins soften boron-rich boron carbide (B_(13)C_2). Applied Physics Letters, 110 (11). Art. No. 111902. ISSN 0003-6951. http://resolver.caltech.edu/CaltechAUTHORS:20170317-153505554

An, Qi and Reddy, K. Madhav and Xie, Kelvin Y. et al. (2017) An et al. Reply. Physical Review Letters, 118 (8). Art. No. 089602. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20170320-141637487

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

Sun, Songmei and An, Qi and Wang, Wenzhong et al. (2017) Efficient photocatalytic reduction of dinitrogen to ammonia on bismuth monoxide quantum dots. Journal of Materials Chemistry A, 5 (1). pp. 201-209. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20161130-142018779

Chen, David Z. and An, Qi and Goddard, William A., III et al. (2017) Ordering and dimensional crossovers in metallic glasses and liquids. Physical Review B, 95 (2). Art. No. 024103. ISSN 2469-9950. http://resolver.caltech.edu/CaltechAUTHORS:20170104-164339438

2016

An, Qi and Goddard, William A., III and Xie, Kelvin Y. et al. (2016) Superstrength through Nanotwinning. Nano Letters, 16 (12). pp. 7573-7579. ISSN 1530-6984. http://resolver.caltech.edu/CaltechAUTHORS:20161109-103212104

Xie, Kelvin Y. and An, Qi and Sato, Takanori et al. (2016) Breaking the icosahedra in boron carbide. Proceedings of the National Academy of Sciences of the United States of America, 113 (43). pp. 12012-12016. ISSN 0027-8424. PMCID PMC5087016. http://resolver.caltech.edu/CaltechAUTHORS:20161007-082030218

Li, Guodong and An, Qi and Aydemir, Umut et al. (2016) Enhanced ideal strength of thermoelectric half-Heusler TiNiSn by sub-structure engineering. Journal of Materials Chemistry A, 4 (38). pp. 14625-14636. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20160913-084356683

An, Qi and Qian, Jin and Nielsen, Robert R. et al. (2016) The quantum mechanics derived atomistic mechanism underlying the acceleration of catalytic CO oxidation on Pt(110) by surface acoustic waves. Journal of Materials Chemistry A, 2016 (31). pp. 12036-12045. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20160725-135346889

An, Qi and Reddy, K. Madhav and Xie, Kelvin Y. et al. (2016) New Ground-State Crystal Structure of Elemental Boron. Physical Review Letters, 117 (8). Art. No. 085501. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20160816-104402282

An, Qi and Reddy, K. Madhav and Dong, Huafeng et al. (2016) Nanotwinned Boron Suboxide (B_6O): New Ground State of B_6O. Nano Letters, 16 (7). pp. 4236-4242. ISSN 1530-6984. http://resolver.caltech.edu/CaltechAUTHORS:20160609-142939044

An, Qi and Samwer, Konrad and Demetriou, Marios D. et al. (2016) 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, 113 (26). pp. 7053-7058. ISSN 0027-8424. PMCID PMC4932989. http://resolver.caltech.edu/CaltechAUTHORS:20160615-153937054

Mendoza-Cortés, José L. and An, Qi and Goddard, William A., III et al. (2016) Prediction of the Crystal Packing of Di-Tetrazine-Tetroxide (DTTO) Energetic Material. Journal of Computational Chemistry, 37 (2). pp. 163-167. ISSN 0192-8651. http://resolver.caltech.edu/CaltechAUTHORS:20150323-095917958

An, Qi and Reddy, K. Madhav and Qian, Jin et al. (2016) Nucleation of amorphous shear bands at nanotwins in boron suboxide. Nature Communications, 7 (3). Art. No. 11001. ISSN 2041-1723. PMCID PMC4804168. http://resolver.caltech.edu/CaltechAUTHORS:20160328-100333882

Meng, Xiangying and Wang, Lu and Liu, Dongyan et al. (2016) Discovery of Fe_2 =P-Type Ti(Zr/Hf)_2O_6 Photocatalysts toward Water Splitting. Chemistry of Materials, 28 (5). pp. 1335-1342. ISSN 0897-4756. http://resolver.caltech.edu/CaltechAUTHORS:20160401-073356309

Goddard, William and An, Qi and Cheng, Mujeng et al. (2016) Detailed reaction mechanisms for heterogeneous catalysis. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA. http://resolver.caltech.edu/CaltechAUTHORS:20160331-155552955

Chen, D. and Shi, C. and An, Q. et al. (2016) Fractal arrangement of atomic structures in metallic glasses. In: 251st American Chemical Society National Meeting & Exposition, March 13-17, 2016, San Diego, CA. http://resolver.caltech.edu/CaltechAUTHORS:20160406-102411816

Guo, Dezhou and Zybin, Sergey V. and An, Qi et al. (2016) Prediction of the Chapman–Jouguet chemical equilibrium state in a detonation wave from first principles based reactive molecular dynamics. Physical Chemistry Chemical Physics, 18 (3). pp. 2015-2022. ISSN 1463-9076. http://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896

Li, Guodong and An, Qi and Goddard, William A., III et al. (2016) Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb_3. Acta Materialia, 103 . pp. 775-780. ISSN 1359-6454. http://resolver.caltech.edu/CaltechAUTHORS:20160128-143503212

Chen, David Z. and An, Qi and Goddard, William A., III et al. (2016) Percolation structure in metallic glasses and liquids. . (Submitted) http://resolver.caltech.edu/CaltechAUTHORS:20160705-130213482

2015

Tang, Bin and An, Qi and Goddard, William A., III (2015) Improved Ductility of Boron Carbide by Microalloying with Boron Suboxide. Journal of Physical Chemistry C, 119 (43). pp. 24649-24656. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20151109-102729781

Xie, Kelvin Y. and An, Qi and Toksoy, M. Fatih et al. (2015) Atomic-Level Understanding of “Asymmetric Twins” in Boron Carbide. Physical Review Letters, 115 (17). Art. No. 175501. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20151105-131542300

Li, Guodong and An, Qi and Li, Wenjuan et al. (2015) Brittle Failure Mechanism in Thermoelectric Skutterudite CoSb_3. Chemistry of Materials, 27 (18). pp. 6329-6336. ISSN 0897-4756. http://resolver.caltech.edu/CaltechAUTHORS:20151023-155156156

Chen, David Z. and Shi, Crystal Y. and An, Qi et al. (2015) Fractal atomic-level percolation in metallic glasses. Science, 349 (6254). pp. 1306-1310. ISSN 0036-8075. http://resolver.caltech.edu/CaltechAUTHORS:20150918-110856646

An, Qi and Goddard, William A., III (2015) Atomistic Origin of Brittle Failure of Boron Carbide from Large-Scale Reactive Dynamics Simulations: Suggestions toward Improved Ductility. Physical Review Letters, 115 (10). Art. No. 105501. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20150917-165132487

Ye, Cai-Chao and An, Qi and Cheng, Tao et al. (2015) 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 (22). pp. 12044-12050. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208

An, Qi and Goddard, William A., III (2015) Boron Suboxide and Boron Subphosphide Crystals: Hard Ceramics That Shear without Brittle Failure. Chemistry of Materials, 27 (8). pp. 2855-2860. ISSN 0897-4756. http://resolver.caltech.edu/CaltechAUTHORS:20150420-081053650

Guo, Dezhou and An, Qi and Zybin, Sergey V. et al. (2015) The co-crystal of TNT/CL-20 leads to decreased sensitivity toward thermal decomposition from first principles based reactive molecular dynamics. Journal of Materials Chemistry A, 3 (10). pp. 5409-5419. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20150410-101235232

An, Qi and Jaramillo-Botero, Andres and Liu, Wei-Guang et al. (2015) Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations. Journal of Physical Chemistry C, 119 (8). pp. 4095-4103. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20150223-084943995

Chen, D. Z. and Gu, X. W. and An, Q. et al. (2015) Ductility and work hardening in nano-sized metallic glasses. Applied Physics Letters, 106 (6). Art. No. 061903. ISSN 0003-6951. http://resolver.caltech.edu/CaltechAUTHORS:20150217-082419354

Ye, Cai-Chao and An, Qi and Goddard, William A., III et al. (2015) Initial decomposition reaction of di-tetrazine-tetroxide (DTTO) from quantum molecular dynamics: implications for a promising energetic material. Journal of Materials Chemistry A, 3 (5). pp. 1972-1978. ISSN 2050-7488. http://resolver.caltech.edu/CaltechAUTHORS:20141208-150241571

Ye, Cai-Chao and An, Qi and Goddard, William A., III et al. (2015) 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, 119 (5). pp. 2290-2296. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20150313-144216494

An, Qi and Cheng, Tao and Goddard, William A., III et al. (2015) 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. Journal of Physical Chemistry C, 119 (4). pp. 2196-2207. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20150126-100321633

2014

Guo, Dezhou and An, Qi and Goddard, William A., III et al. (2014) Compressive Shear Reactive Molecular Dynamics Studies Indicating That Cocrystals of TNT/CL-20 Decrease Sensitivity. Journal of Physical Chemistry C, 118 (51). pp. 30202-30208. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146

An, Qi and Goddard, William A., III (2014) Microalloying Boron Carbide with Silicon to Achieve Dramatically Improved Ductility. Journal of Physical Chemistry Letters, 5 (23). pp. 4169-4174. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20150105-123829766

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

Merinov, Boris V. and Mueller, Jonathan E. and van Duin, Adri C. T. et al. (2014) ReaxFF Reactive Force-Field Modeling of the Triple-Phase Boundary in a Solid Oxide Fuel Cell. Journal of Physical Chemistry Letters, 5 (22). pp. 4039-4043. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20141110-133525281

Sun, Songmei and Wang, Wenzhong and Jiang, Dong et al. (2014) Bi_2WO_6 quantum dot-intercalated ultrathin montmorillonite nanostructure and its enhanced photocatalytic performance. Nano Research, 7 (10). pp. 1497-1506. ISSN 1998-0124. http://resolver.caltech.edu/CaltechAUTHORS:20141114-082552026

Pan, Haijun and Meng, Xiangying and An, Qi et al. (2014) 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 . pp. 313-317. ISSN 0927-0256. http://resolver.caltech.edu/CaltechAUTHORS:20140904-145517946

An, Qi and Goddard, William A., III and Cheng, Tao (2014) Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide. Physical Review Letters, 113 (9). Art. No. 095501. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671

An, Qi and Goddard, William A., III and Zybin, Sergey V. et al. (2014) Inhibition of Hotspot Formation in Polymer Bonded Explosives Using an Interface Matching Low Density Polymer Coating at the Polymer–Explosive Interface. Journal of Physical Chemistry C, 118 (34). pp. 19918-19928. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20140825-085650988

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

Wang, L. and Zhao, F. and Zhao, F. P. et al. (2014) Grain boundary orientation effects on deformation of Ta bicrystal nanopillars under high strain-rate compression. Journal of Applied Physics, 115 (5). Art. No. 053528. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20140401-104129415

An, Qi and Cheng, Mu-Jeng and Goddard, William A., III et al. (2014) CCI Radicals As a Carbon Source for Diamond Thin Film Deposition. Journal of Physical Chemistry Letters, 2014 (5). pp. 481-484. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20140129-133221585

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

An, Qi and Goddard, William A., III and Zybin, Sergey V. et al. (2013) Highly Shocked Polymer Bonded Explosives at a Nonplanar Interface: Hot-Spot Formation Leading to Detonation. Journal of Physical Chemistry C, 117 (50). pp. 26551-26561. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20140127-095341021

Cai, Y. and Zhao, F. P. and An, Q. et al. (2013) Shock response of single crystal and nanocrystalline pentaerythritol tetranitrate: Implications to hotspot formation in energetic materials. Journal of Chemical Physics, 139 (16). Art. No. 164704. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:20131213-105819100

Ravelo, R. and Germann, T. C. and Guerrero, O. et al. (2013) Shock-induced plasticity in tantalum single crystals: Interatomic potentials and large-scale molecular-dynamics simulations. Physical Review B, 88 (13). Art. No. 134101. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:20131106-134805895

Chen, D. Z. and Jang, D. and Guan, K. M. et al. (2013) Nanometallic Glasses: Size Reduction Brings Ductility, Surface State Drives Its Extent. Nano Letters, 13 (9). pp. 4462-4468. ISSN 1530-6984. http://resolver.caltech.edu/CaltechAUTHORS:20140213-094643087

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

Zhao, F. P. and An, Q. and Li, B. et al. (2013) Shock response of a model structured nanofoam of Cu. Journal of Applied Physics, 113 (6). Art. No. 063516. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20130319-115235410

Jaramillo-Botero, Andres and An, Qi and Theofanis, Patrick L. et al. (2013) Large-scale Molecular Simulations of Hypervelocity Impact of Materials. Procedia Engineering, 58 . pp. 167-176. ISSN 1877-7058. http://resolver.caltech.edu/CaltechAUTHORS:20130620-153135198

2012

Jaramillo-Botero, Andres and An, Qi and Cheng, Mu-Jeng et al. (2012) 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 (21). Art. No. 213201. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20130103-093549050

An, Qi and Samwer, Konrad and Goddard, William A., III et al. (2012) Predicted Optimum Composition for the Glass-Forming Ability of Bulk Amorphous Alloys: Application to Cu−Zr−Al. Journal of Physical Chemistry Letters, 3 (21). pp. 3143-3148. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20130128-115426619

An, Qi and Zybin, Sergey V. and Kim, Hyungjun et al. (2012) Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics. Journal of Physical Chemistry C, 116 (18). pp. 10198-10206. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404

Ravelo, R. and An, Qi and Germann, Timothy C. et al. (2012) Large-scale molecular dynamics simulations of shock induced plasticity in tantalum single crystals. In: Shock Compression of Condensed Matter. AIP Conference Proceedings. No.1426. American Institute of Physics , Melville, NY, pp. 1263-1266. ISBN 978-0-7354-1006-0. http://resolver.caltech.edu/CaltechAUTHORS:20160420-142955634

An, Q. and Ravelo, R. and Germann, T. C. et al. (2012) Shock compression and spallation of single crystal tantalum. In: 2011 Shock Compression of Condensed Matter. AIP Conference Proceedings. No.1426. American Institute of Physics , Melville, NY, pp. 1259-1262. ISBN 978-0-7354-1006-0. http://resolver.caltech.edu/CaltechAUTHORS:20120409-072731815

An, Q. and Han, W. Z. and Luo, S. N. et al. (2012) Left-right loading dependence of shock response of (111)//(112) Cu bicrystals: Deformation and spallation. Journal of Applied Physics, 111 (5). Art. No. 053525 . ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20120427-130530361

An, Qi and Luo, Sheng-Nian and Goddard, William A., III et al. (2012) Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates. Applied Physics Letters, 100 (4). Art. No. 041909. ISSN 0003-6951. http://resolver.caltech.edu/CaltechAUTHORS:20120316-144958510

Han, W. Z. and An, Q. and Luo, S. N. et al. (2012) Deformation and spallation of shocked Cu bicrystals with Σ3 coherent and symmetric incoherent twin boundaries. Physical Review B, 85 (2). Art. No. 024107. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:20120206-123431844

Huang, L. and Han, W. Z. and An, Q. et al. (2012) Shock-induced consolidation and spallation of Cu nanopowders. Journal of Applied Physics, 111 (1). Art. No. 013508. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20120215-073753625

2011

An, Qi and Zybin, Sergey V. and Goddard, William A., III et al. (2011) Elucidation of the dynamics for hot-spot initiation at nonuniform interfaces of highly shocked materials. Physical Review B, 84 (22). Art. No. 220101. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:20120103-131534583

An, Qi and Garrett, Glenn and Samwer, Konrad et al. (2011) Atomistic Characterization of Stochastic Cavitation of a Binary Metallic Liquid under Negative Pressure. Journal of Physical Chemistry Letters, 2 (11). pp. 1320-1323. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798

Zhang, Guoyun and An, Qi and Goddard, William A., III (2011) Composition Dependence of Glass Forming Propensity in Al−Ni Alloys. Journal of Physical Chemistry C, 115 (5). pp. 2320-2331. ISSN 1932-7447. http://resolver.caltech.edu/CaltechAUTHORS:20110317-132727662

Jaramillo-Botero, Andres and Su, Julius and An, Qi et al. (2011) Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments. Journal of Computational Chemistry, 32 (3). pp. 497-512. ISSN 0192-8651. http://resolver.caltech.edu/CaltechAUTHORS:20110202-144659596

Arman, B. and An, Q. and Luo, S. N. et al. (2011) Dynamic response of phenolic resin and its carbon-nanotube composites to shock wave loading. Journal of Applied Physics, 109 (1). Art. No. 013503. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20110315-091122726

2010

Luo, Sheng-Nian and Germann, Timothy C. and Tonks, Davis L. et al. (2010) Shock wave loading and spallation of copper bicrystals with asymmetric Σ3〈110〉tilt grain boundaries. Journal of Applied Physics, 108 (9). Art. No. 093526. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20101215-140906845

Han, L. B. and An, Q. and Luo, S. N. et al. (2010) Ultra-elastic and inelastic impact of Cu nanoparticles. Materials Letters, 64 (20). pp. 2230-2232. ISSN 0167-577X. http://resolver.caltech.edu/CaltechAUTHORS:20101011-104941582

Luo, Sheng-Nian and Germann, Timothy C. and Desai, Tapan G. et al. (2010) Anisotropic shock response of columnar nanocrystalline Cu. Journal of Applied Physics, 107 (12). Art. No. 123507. ISSN 0021-8979. http://resolver.caltech.edu/CaltechAUTHORS:20100809-143256112

This list was generated on Tue Sep 17 08:41:19 2019 PDT.