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| 1 | The ReaxFF reactive force-field: development, applications and future directions显示文摘The reactive force-field(ReaxFF)interatomic potential is a powerful computational tool for exploring,developing and optimizing material properties.Methods based on the principles of quantum mechanics(QM),while offering valuable theoretical guidance at the electronic level,are often too computationally intense for simulations that consider the full dynamic evolution of a system.Alternatively,empirical interatomic potentials that are based on classical principles require significantly fewer computational resources,which enables simulations to better describe dynamic processes over longer timeframes and on larger scales.Such methods,however,typically require a predefined connectivity between atoms,precluding simulations that involve reactive events.The ReaxFF method was developed to help bridge this gap.Approaching the gap from the classical side,ReaxFF casts the empirical interatomic potential within a bond-order formalism,thus implicitly describing chemical bonding without expensive QM calculations.This article provides an overview of the development,application,and future directions of the ReaxFF method. | Thomas P Senftle Sungwook Hong Md Mahbubul Islam Sudhir B Kylasa Yuanxia Zheng Yun Kyung Shin Chad Junkermeier Roman Engel-Herbert Michael J Janik Hasan Metin Aktulga Toon Verstraelen Ananth Grama Adri CT van Duin | 2016 | npj Computational Materials2016，，1： | 22 |
| 2 | Microstructure and evolution of mechanically-induced ultrafine grain in surface layer of AL-alloy subjected to USSP显示文摘 | X Wu N Tao Y Hong B Xu J Lu K Lu | 2002 | Acta Materialia2002，，8： | 3 |
| 3 | Naloxone protects rat dopaminergic neurons against inflammatory damage through inhibition of microglia activation and superoxide generation显示文摘 | Liu B Du L Hong J S | 2000 | J Pharmacol Exp Ther2000，293，2： | 2 |
| 4 | Numerical simulation to relate the shot peening parameters to the induced residual stresses显示文摘 | HONG T OOI J Y SHAW B | 2008 | Engineering Failure Analysis2008，，15： | 1 |
| 5 | Colorectal canc-er cell-derived microvesicles are enriched in cell cycle-related mRNAs that promote proliferation of endo-thelial cells显示文摘 | HONG B S CHO J H KIM H | 2009 | BMC Genomics2009，10，： | 1 |
| 6 | Microstructure and thermoelectric proper- ties of n-type 95%Bi2Te3 5%Bi2Se3 alloy produced by rapid solid- ification and hot extrusion显示文摘 | HONG S J CHUN B S | 2003 | Matefials Research Bulletin2003，38，： | 1 |
| 7 | Critical role for microglial NADPH oxidase in rotenone-induced degeneration of dopaminergic neurons显示文摘 | GAO H M LIU B HONG J S | 2003 | J Neurosci2003，23，15： | 1 |
| 8 | Fast Na+-iontransport in skeleton structures显示文摘 | Goodenough J B Hong H Y Kafalas J A | 1976 | Materials ResearchBulletin1976，11，2： | 1 |
| 9 | Production of ammonia by heteroge- neous catalysis in a packed-bed dielectric-barrier discharge: influence of argon addition and voltage显示文摘 | Hong J Prawer S Murphy A B | 2014 | IEEE Transactions on Plasma Science2014，42，10： | 1 |
| 10 | 显示文摘 | Hong B H Lee J Y Lee C W | 2001 | J Am Chem Soc2001，123，10： | 1 |
| 11 | Factors that predict better synchronizability on complex networks显示文摘 | Hong H Kim B J Choi M Y | 2004 | Physical Review E2004，69，67： | 1 |
| 12 | Immobilization of angiotensin converting enzyme on chitosan microspheres 显示文摘 | Hong Y J Li T Y Chen B | 2009 | Chem J Chin Univ2009，30，20： | 1 |
| 13 | Endurable water-repellent glass for automobiles显示文摘 | Hong B S Han J H Kim S T | 1999 | Thin Solid Films1999，351，： | 1 |
| 14 | Over-expression of AtDREB1A in chrysanthemum enhances tolerance to heat stress显示文摘 | Hong B Ma C Yang Y J | 2009 | Plant Mol Biol2009，70，： | 1 |
| 15 | A modified method for ICSI in the pig: injection of head membrane-damaged sperm using a 3-4 μm diameter injection pipette显示文摘 | Yong H Y Pyo B S Hong J Y | 2003 | Hum Reprod2003，18，： | 1 |
| 16 | Ice-nucleation protein gene cloning from Pseudomonas syingae显示文摘 | HONG C B YI H J WOO J K | 1990 | Korean Biochemical Jour- nal1990，23，1： | 1 |
| 17 | Aggregation-induced emission显示文摘 | Hong Y N Lam J W Y Tang B Z | 2011 | Chem Soc Rev2011，40，： | 1 |
| 18 | Role of microglia in inflammation-media- ted neurodegenerative diseases: mechanisms and strategies for therapeutic intervention 显示文摘 | Liu B Hong J S | 2003 | J Pharmacol Exp Ther2003，304，1： | 1 |
| 19 | Numerical simulations on relationships between gas velocity and overpressure of gas explosions in ducts显示文摘 | Zhu C J Lin B Q Hong Y D | 2013 | Disaster Advances2013，6，1： | 1 |
| 20 | Antibody-based protection against HIV infection by vectored immunoprophylaxis显示文摘 | Balazs A B Chen J Hong C M Rao D S Yang L Baltimore D | 2012 | Nature2012，481，7379： | 1 |
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