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Number of items: 53.

2020

Guo, Dezhou and Zybin, Sergey V. and Goddard, William A., III et al. (2020) Enhancing the Detonation Properties of Liquid Nitromethane by Adding Nitro-Rich Molecule Nitryl Cyanide. Journal of Physical Chemistry C, 124 (18). pp. 9787-9794. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20200415-122044719

Merinov, Boris V. and Naserifar, Saber and Zybin, Sergey V. et al. (2020) Li-diffusion at the interface between Li-metal and [Pyr₁₄][TFSI]-ionic liquid: Ab initio molecular dynamics simulations. Journal of Chemical Physics, 152 (3). Art. No. 031101. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20200116-095846081

2019

Naserifar, Saber and Oppenheim, Julius J. and Yang, Hao et al. (2019) Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. Journal of Chemical Physics, 151 (15). Art. No. 154111. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20191023-085026382

Merinov, Boris V. and Zybin, Sergey V. and Naserifar, Saber et al. (2019) Interface Structure in Li-Metal/[Pyr_(14)][TFSI]-Ionic Liquid System from Ab Initio Molecular Dynamics Simulations. Journal of Physical Chemistry Letters, 10 (16). pp. 4577-4586. ISSN 1948-7185. https://resolver.caltech.edu/CaltechAUTHORS:20190729-154303026

2018

Zhou, Tingting and Cheng, Tao and Zybin, Sergey V. et al. (2018) Reaction Mechanisms and Sensitivity for Silicon Nitrocarbamate and Related Systems from Quantum Mechanics Reaction Dynamics. Journal of Materials Chemistry A, 6 (12). pp. 5082-5097. ISSN 2050-7488. https://resolver.caltech.edu/CaltechAUTHORS:20180216-102947605

Zhou, Tingting and Zybin, Sergey V. and Goddard, William A. et al. (2018) Predicted Detonation Properties at the Chapman-Jouguet State for Proposed Energetic Materials (MTO and MTO3N) from Combined ReaxFF and Quantum Mechanics Reactive Dynamics. Physical Chemistry Chemical Physics, 20 (6). pp. 3953-3969. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20180103-092521110

2016

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. https://resolver.caltech.edu/CaltechAUTHORS:20150323-095917958

Naserifar, Saber and Zybin, Sergey and Ye, Cai-Chao et al. (2016) Prediction of structures and properties 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) green energetic materials from DFT and ReaxFF molecular modeling. Journal of Materials Chemistry A, 4 (4). pp. 1264-1276. ISSN 2050-7488. https://resolver.caltech.edu/CaltechAUTHORS:20160105-103711615

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. https://resolver.caltech.edu/CaltechAUTHORS:20151222-102016896

2015

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. https://resolver.caltech.edu/CaltechAUTHORS:20150518-144926208

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. https://resolver.caltech.edu/CaltechAUTHORS:20150410-101235232

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. https://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. https://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. https://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. https://resolver.caltech.edu/CaltechAUTHORS:20150206-111610146

Zhou, Tingting and Liu, Lianchi and Goddard, William A., III et al. (2014) ReaxFF reactive molecular dynamics on silicon pentaerythritol tetranitrate crystal validates the mechanism for the colossal sensitivity. Physical Chemistry Chemical Physics, 16 (43). pp. 23779-23791. ISSN 1463-9076. https://resolver.caltech.edu/CaltechAUTHORS:20141007-095049250

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. https://resolver.caltech.edu/CaltechAUTHORS:20141118-072521006

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. https://resolver.caltech.edu/CaltechAUTHORS:20140825-085650988

Furman, David and Kosloff, Ronnie and Dubnikova, Faina et al. (2014) Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms. Journal of the American Chemical Society, 136 (11). pp. 4192-4200. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20140428-125540687

Katz, G. and Zybin, S. V. and Goddard, W. A., III et al. (2014) Direct MD Simulations of Terahertz Absorption and 2D Spectroscopy Applied to Explosive Crystals. Journal of Physical Chemistry Letters, 5 (5). pp. 772-776. ISSN 1948-7185. https://resolver.caltech.edu/CaltechAUTHORS:20140407-080054412

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. https://resolver.caltech.edu/CaltechAUTHORS:20140127-095341021

Rom, Naomi and Hirshberg, Barak and Zeiri, Yehuda et al. (2013) First-Principles-Based Reaction Kinetics for Decomposition of Hot, Dense Liquid TNT from ReaxFF Multiscale Reactive Dynamics Simulations. Journal of Physical Chemistry C, 117 (41). pp. 21043-21054. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:20131125-141103753

Liu, Wei-Guang and Wang, Shiqing and Dasgupta, Siddharth et al. (2013) Experimental and quantum mechanics investigations of early reactions of monomethylhydrazine with mixtures of NO_2 and N_2O_4. Combustion and Flame, 160 (5). pp. 970-981. ISSN 0010-2180. https://resolver.caltech.edu/CaltechAUTHORS:20130412-072157293

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. https://resolver.caltech.edu/CaltechAUTHORS:20130530-133901125

2012

Liu, Yi and Zybin, Sergey V. and Guo, Jiaqi et al. (2012) Reactive Dynamics Study of Hypergolic Bipropellants: Monomethylhydrazine and Dinitrogen Tetroxide. Journal of Physical Chemistry B, 116 (48). pp. 14136-14145. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20130103-110515910

Zhou, Tingting and Zybin, Sergey V. and Liu, Yi et al. (2012) Anisotropic shock sensitivity for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine energetic material under compressive-shear loading from ReaxFF-ℓg reactive dynamics simulations. Journal of Applied Physics, 111 (12). Art. No. 124904. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:20120731-094128604

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. https://resolver.caltech.edu/CaltechAUTHORS:20120611-145618404

2011

Am-Shallem, Morag and Zeiri, Yehuda and Zybin, Sergey V. et al. (2011) Molecular dynamics simulations of weak detonations. Physical Review E, 84 (6). Art. No. 061122. ISSN 1539-3755. https://resolver.caltech.edu/CaltechAUTHORS:20120123-111341363

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. https://resolver.caltech.edu/CaltechAUTHORS:20120103-131534583

Liu, Lianchi and Liu, Yi and Zybin, Sergey V. et al. (2011) ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials. Journal of Physical Chemistry A, 115 (40). pp. 11016-11022. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20111031-081704200

Rom, Naomi and Zybin, Sergey V. and van Duin, Adri C. T. et al. (2011) Density-Dependent Liquid Nitromethane Decomposition: Molecular Dynamics Simulations Based on ReaxFF. Journal of Physical Chemistry A, 115 (36). pp. 10181-10202. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20110927-123103516

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. https://resolver.caltech.edu/CaltechAUTHORS:20110624-154855798

Liu, Wei-Guang and Dasgupta, Siddharth and Zybin, Sergey V. et al. (2011) First Principles Study of the Ignition Mechanism for Hypergolic Bipropellants: N,N,N′,N′-Tetramethylethylenediamine (TMEDA) and N,N,N′,N′-Tetramethylmethylenediamine (TMMDA) with Nitric Acid. Journal of Physical Chemistry A, 115 (20). pp. 5221-5229. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20110608-072523213

2010

Zybin, Sergey V. and Goddard, William A., III and Xu, Peng et al. (2010) Physical mechanism of anisotropic sensitivity in pentaerythritol tetranitrate from compressive-shear reaction dynamics simulations. Applied Physics Letters, 96 (8). Art. No. 081918. ISSN 0003-6951. https://resolver.caltech.edu/CaltechAUTHORS:20100315-152951691

2009

Zhang, Luzheng and Zybin, Sergey V. and van Duin, Adri C. T. et al. (2009) Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations. Journal of Physical Chemistry A, 113 (40). pp. 10619-10640. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:20091022-132629408

Budzien, Joanne and Thompson, Aidan P. and Zybin, Sergey V. (2009) Reactive Molecular Dynamics Simulations of Shock Through a Single Crystal of Pentaerythritol Tetranitrate. Journal of Physical Chemistry B, 113 (40). pp. 13142-13151. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20091022-105053855

Zhang, Luzheng and van Duin, Adri C. T. and Zybin, Sergey V. et al. (2009) Thermal Decomposition of Hydrazines from Reactive Dynamics Using the ReaxFF Reactive Force Field. Journal of Physical Chemistry B, 113 (31). pp. 10770-10778. ISSN 1520-6106. https://resolver.caltech.edu/CaltechAUTHORS:20090817-144816108

Liu, Wei-Guang and Zybin, Sergey V. and Dasgupta, Siddharth et al. (2009) Explanation of the colossal detonation sensitivity of silicon pentaerythritol tetranitrate (Si-PETN) explosive. Journal of the American Chemical Society, 131 (22). pp. 7490-7491. ISSN 0002-7863. https://resolver.caltech.edu/CaltechAUTHORS:20090728-150051253

2008

Conroy, M. W. and Oleynik, I. I. and Zybin, S. V. et al. (2008) Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine. Journal of Applied Physics, 104 (11). Art. No. 113501. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:CONjap08b

Abou-Rachid, H. and Song, Y. and Hu, A. et al. (2008) Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations. Journal of Physical Chemistry A, 112 (46). pp. 11914-11920. ISSN 1089-5639. https://resolver.caltech.edu/CaltechAUTHORS:ABOjpca08

Oleynik, Ivan I. and Landerville, Aaron C. and Zybin, Sergey V. et al. (2008) Shear stresses in shock-compressed diamond from density functional theory. Physical Review B, 78 (18). Art. No. 180101(R). ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:OLEprb08

Conroy, M. W. and Oleynik, I. I. and Zybin, S. V. et al. (2008) First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX). Journal of Applied Physics, 104 (5). Art. No. 053506. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:CONjap08

Conroy, M. W. and Oleynik, I. I. and Zybin, S. V. et al. (2008) First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate. Physical Review B, 77 (9). Art. No. 094107. ISSN 1098-0121. https://resolver.caltech.edu/CaltechAUTHORS:CONprb08

2007

Conroy, M. and Oleynik, I. I. and Zybin, S. V. et al. (2007) Anisotropic constitutive relationships in energetic materials: PETN and HMX. In: Shock Compression of Condensed Matter - 2007: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Waikoloa, HI, 24–29 June 2007. AIP Conference Proceedings. No.955. American Institute of Physics , Melville, NY, pp. 361-364. ISBN 978-0-7354-0469-4. https://resolver.caltech.edu/CaltechAUTHORS:CONaipcp07

McLaughlin, K. and Oleynik, I. I. and Zybin, S. V. et al. (2007) Molecular dynamics simulations of an anomalous response of diamond to shock compression. In: Shock Compression of Condensed Matter - 2007: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, Waikoloa, HI, 24–29 June 2007. AIP Conference Proceedings. No.955. American Institute of Physics , Melville, NY, pp. 321-324. ISBN 978-0-7354-0469-4. https://resolver.caltech.edu/CaltechAUTHORS:MCLaipcp07

2006

Zhakhovskii, V. V. and Zybin, S. V. and Abarzhi, S. I. et al. (2006) Atomistic Dynamics of the Richtmyer-Meshkov Instability in Cylindrical and Planar Geometries. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 433-436. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:ZHAaipcp06c

Oleynik, I. I. and Conroy, M. and Zybin, S. V. et al. (2006) Energetic Materials at High Compression: First-Principles Density Functional Theory and Reactive Force Field Studies. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 573-576. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:OLEaipcp06a

Zybin, S. V. and Zhakhovskii, V. V. and Bringa, E. M. et al. (2006) Molecular Dynamics Simulations of the Richtmyer-Meshkov Instability in Shock Loaded Solids. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 437-441. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:ZYBaipcp06

Oleynik, I. I. and Zybin, S. V. and Elert, M. L. et al. (2006) Nanoscale Molecular Dynamics Simulaton of Shock Compression of Silicon. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 413-416. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:OLEaipcp06c

van Duin, Adri C. T. and Zybin, Sergey V. and Chenoweth, Kimberley et al. (2006) Reactive Force Fields Based on Quantum Mechanics for Applications to Materials at Extreme Conditions. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 581-584. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:DUIaipcp06

Oleynik, I. I. and Zybin, S. V. and Elert, M. L. et al. (2006) Shear Stresses in Shock-Compressed Covalent Solids. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter held at Baltimore, MD 31 July-5 August, 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 417-420. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:OLEaipcp06b

Zhang, L. and Zybin, S. V. and van Duin, A. C. T. et al. (2006) Shock Induced Decomposition and Sensitivity of Energetic Materials by ReaxFF Molecular Dynamics. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 585-588. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:ZHAaipcp06b

Zhang, Luzheng and Zybin, Sergey V. and van Duin, Adri C. T. et al. (2006) Thermal Decomposition of Energetic Materials by ReaxFF Reactive Molecular Dynamics. In: Shock compression of condensed matter--2005 : proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter : held in Baltimore, Maryland, 31 July-5 August 2005. AIP Conference Proceedings. No.845. American Institute of Physics , Melville, NY, pp. 589-592. ISBN 0-7354-0341-4. https://resolver.caltech.edu/CaltechAUTHORS:ZHAaipcp06a

This list was generated on Wed Nov 25 01:18:51 2020 PST.