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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 | Peptic ulcerdisease before and after introduction of new drugs:a comparison from surgenon's point ofview显示文摘 | Janik J Chwirot P | 2000 | Med Sci Monit2000，6，2： | 1 |
| 3 | Establishment of a cloned line of Lewis lung carcinoma cells adapted to cell culture 显示文摘 | Bertram JS Janik P | 1980 | Cancer Lett1980，11，1： | 1 |
| 4 | The Effect of estrone-progesterone Treatment on Cell Proliferation kinetics of hormone-dependent GR mouse mammary tumors显示文摘 | Janik P Briand P Hartmann NP | 1975 | Cancer Res1975，35，12： | 1 |
| 5 | Cytostatic and cytotoxic effects of alkylglycerols( Ecomer )显示文摘 | Krotkiewski M Przybyszewska M Janik P | 2003 | Medical Science and Monitoring2003，11，9： | 1 |
| 6 | Catalytic combustion of tolueneover mixed Cu-Mn oxides显示文摘 | ZIMOWSKA M MICHALIK-ZYM A JANIK R MACHEJ T GURGUL J SOCHA R P PODOBINSKI J SERWICKA E M | 2007 | Catalysis Today2007，119，1234： | 1 |
| 7 | Serum IgM anti-GM1 ganglioside antibodies in low neuron syndromes 显示文摘 | Niebro-Dobosz I Janik P Kwiecinsk H | 2004 | Eur J N Neurol2004，11，： | 1 |
| 8 | Signal transduction in adherent and non-adherent human cell lines after fibronectin stimulation显示文摘 | Malecki M Trembacz H Sroczynska P Janik P | 2000 | Oncol Rep2000，7，1： | 1 |
| 9 | The effect of estrone-progesterone treatment on cell proliferation kinetics of hormone-dependent GR mouse mammary tumors显示文摘 | Janik P Briand P Hartmann NR | 1975 | Cancer Res1975，35，12： | 1 |
| 10 | Reaction of tri(trimethylsilyl)aluminum and ammonia:Formation,structure and thermal decomposition of2显示文摘 | Janik J F Duesler E N Paine R P | 1987 | Inorg Chem1987，26，： | 1 |
| 11 | Serum IgM anti2GM1 gangli2oside antibodies in low neuron syndromes 显示文摘 | Niebro2Dobosz I Janik P Kwiecinsk H | 2004 | Eur J N Neurol2004，11，： | 1 |
| 12 | Matrix metalloproteinases and their tissue inhibitors in serum and cerebrospinal fluid of patients with amyotrophic lateral sclerosis显示文摘 | Niebroj-Dobosz I Janik P Soko-owska B | 2010 | Eur J Neurol2010，17，2： | 1 |
| 13 | The analysis ofselected neurotransmitter concentrations in serum of pa-tients with Tourette syndrome显示文摘 | Janik P Kalbarczyk A Gutowicz M ei al | 2010 | Neurol Neurochir Pol2010，44，3： | 1 |
| 14 | Amino acids acting as transmitters in amyotrophic lateral sclerosis显示文摘 | Niebroj-Dobosz I Janik P | 1999 | Acta Neurol Scand1999，100，1： | 1 |
| 15 | The effect of estrone-progesterone treatment on cell proliferation kinetics of hormone-dependent GR mouse mammary tumors显示文摘 | Janik P Briand P | 1975 | Cancer Res1975，35，12： | 1 |
| 16 | Effect of organic matter removal by low temperature ashing on dispersion of undisturbed aggregates from a tropical crusting soil显示文摘 | D'ACQUI L P CHURCHMAN G J JANIK L J | 1999 | Geoderma1999，93，： | 1 |
| 17 | Changes in Surfacing Patterns of Bottlenose Dolphins in Response to Boat Traffic 显示文摘 | JANIK V M THOMPSON P M | 1996 | Marine Mammal Science1996，12，： | 1 |
| 18 | Construction of a bicistronic proangiogenic expression vector and its application in experimental angiogenesis in vivo 显示文摘 | Malecki M Przybyszewska M Janik P | 2003 | Acta Biochim Polon2003，50，3： | 1 |
| 19 | Development of a ReaxFF potential for Pd/O and application to palladium oxide formation显示文摘 | Senftle T P Meyer R J Janik M J | 2013 | The Journal of Chemical Physics2013，139，04： | 1 |
| 20 | Radiation formation of polymeric nanogels显示文摘 | Janik L Rosiak J M | 1998 | Radiat Phys Chem1998，52，6： | 1 |
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