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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 | A multigroup analysis of the job demands-resources model in four home care organizations 显示文摘 | BAKKER A B DEMEROUTI E TOON W | 2003 | International Journal of Stress Management2003，10，1： | 1 |
| 3 | Reduction of tropical cloudiness by soot 显示文摘 | Ackerman A S Toon O B Stevens D E | 2000 | Science2000，288，5468： | 1 |
| 4 | Algorithms for the calculation of Scattering by Stratified Spheres显示文摘 | TOON O B ACKERMAN T P | 1981 | Appt Opt1981，20，： | 1 |
| 5 | Characteristic neurocognitive profile associated with adult attention-deficit/hyperactivity disorder显示文摘 | MCLEAN A DOWSON J TOONE B | 2004 | Psychol Med2004，34，4： | 1 |
| 6 | Direct Radiative Forcing by Anthropogenic Airborne Mineral Aerosols显示文摘 | Toon O B | 1996 | Nature1996，381，20： | 1 |
| 7 | Direct radiative forcing by anthropo- genic airborne mineral aerosols显示文摘 | Sokolik I N Toon O B | 1996 | Nature1996，381，： | 1 |
| 8 | Reduction of tropi- cal cloudiness by soot 显示文摘 | Ackerman A S Toon 0 B Stevens D E | 2000 | Science2000，288，5468： | 1 |
| 9 | Reduction of tropical cloudiness by soot 显示文摘 | Ackerman A S Toon O B Stevens D E | 2000 | Science2000，288，： | 1 |
| 10 | Algorithms for the calculation of scattering by stratified spheres显示文摘 | OWEN B Toon ACKERMAN T P | 1981 | Appl Phys1981，20，20： | 1 |
| 11 | Absorption of visible radiation in atmosphere containing mixtures of absorbing and nonabsorbing particles显示文摘 | Ackerman P Toon O B | 1981 | Applied Optics1981，，20： | 1 |
| 12 | Direct radiative forcing by anthropogenic airborne mineral aerosols显示文摘 | Sokolik I N Toon O B | 1996 | Nature1996，381，6584： | 1 |
| 13 | Attention deficit hyperactivity disorder in adulthood 显示文摘 | Toone B | 2004 | J Neurol Neurosurg Psychiatry2004，75，4： | 1 |
| 14 | Effects of aerosols on cloud albedo : evaluation of twomey' s parameterization of cloud susceptibility using measurements of ship tracks 显示文摘 | ACKERMAN A S TOON O B TAYLOR J P | 2000 | Journal of the Atmospheric Sciences2000，57，16： | 1 |
| 15 | Incorporation of mineralogical composition into models of the radiative properties of mineral aerosol from UV to IR wavelengths 显示文摘 | Sokolik I N Toon 0 B | 1999 | Joumal of Geophysical Research1999，104，8： | 1 |
| 16 | Incorporation of mineralogical compo sition into models of the radiative properties of mineral aeroso from UV to IR wavelengths显示文摘 | Sokolik I N Toon O B | 1999 | J Geophys Res1999，104，： | 1 |
| 17 | How pollution suppresses rain显示文摘 | TOON O B | 2000 | Science2000，28，710： | 1 |
| 18 | Effects of aerosols on cloud albedo: Evaluation of Twomey's Parameterization of cloud susceptibility using measurements of ship tracks 显示文摘 | Ackerman A S Toon O B Taylor J P | 2000 | Journal of Atmospheric Science2000，57，： | 1 |
| 19 | OCS, stratospher- ic aerosols and climate 显示文摘 | Turco R P Whitten R C Toon O B | 1980 | Nature1980，283，： | 1 |
| 20 | Modeling the radiative characteristics of airborne mineral aerosol at infrared wavelengths 显示文摘 | Sokolik I N Toon O B R W Bergstrom | 1998 | Journal of Geophysical Research1998，103，8： | 1 |
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