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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 | Refinement of organic petrographic methods for kerogen characterization显示文摘 | Senftle J T Brown J H Larter S R | 1987 | International Journal of Coal Geology1987，7，1： | 1 |
| 3 | Some natural variations in the relative abundance of copper isotopes显示文摘 | Walker E C Cuttitta F Senftle F E | 1958 | Geochim Cosmochim Acta1958，15，： | 1 |
| 4 | Some nature variations in the relative abundance of copper isotopes显示文摘 | Walker E C Cuttitta F Senftle F E | 1958 | Geochimica et Cosmochimica Acta1958，15，： | 1 |
| 5 | Hydrous pyrolysis: A tool for the study of organic acid synthesis 显示文摘 | Lundegard P D Senftle J T | 1987 | Appl Geochem1987，2，56： | 1 |
| 6 | Maturation effects on absolute biomarker concentration in a suite of coals and associated vitfinite concentrates 显示文摘 | Dzou L I P Noble R A Senftle J T | 1995 | Organic Geochemistry1995，23，7： | 1 |
| 7 | Some natural variations in the relative abundance of copper isotopes显示文摘 | Walker E C Cuttitta F Senftle F E | 1958 | Geochimica et Cosmochimica Acta1958，15，： | 1 |
| 8 | Maturation effects on absolute biomarker concentration in a suite of coals and associated vitrinite concentrates显示文摘 | Dzou L I P Noble R A Senftle J T | 1995 | Organic Geochemistry1995，23，： | 1 |
| 9 | Further studies of coal oxidation显示文摘 | Rhoads C A Senftle J T Coleman M M | | 0，，12： | 1 |
| 10 | Isolation,bulk cultivation,and characterization of coronary microvascular pericytes:the second most frequent myocardial cell type in vitro显示文摘 | Nees S Weiss DR Senftl A | | 0，，： | 1 |
| 11 | Isolation,bulk cultivation,andcharacterization of coronary vascular pericytes: the second mostfrequent myocardial cell type in vitro显示文摘 | Nees S Weiss DR Senftl A | 2012 | Am J Physiol Heart CircPhysiol2012，302，1： | 1 |
| 12 | Some natural variations in the relative abundances of the copper isotopes 显示文摘 | Walker E C Cuttitta F Senftle F E | 1958 | Geochim Cosmochina Acta1958，15，： | 1 |
| 13 | Maturation effects on absolute biomarker concentration in a suite of coals and associated vitrinite concentrates显示文摘 | Dzou L I P Noble R A Senftle J T | 1995 | Org Geochem1995，23，7： | 1 |
| 14 | Combined tears of the subscap- ularis and supraspinatus tendon: clinical outcome, rotator cuff strength and structural integrity following open repair 显示文摘 | Bartl C Senftl M Eichhorn S | 2012 | Arch Orthop Trauma Surg2012，132，1： | 1 |
| 15 | Maturation effects on absolute biomarker concentration in a suite of coals and associated Uitrinite Concentrates显示文摘 | Noble R A Senftle J T | 1995 | Org Geochem1995，23，7： | 1 |
| 16 | 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 |
| 17 | Further studies of coal oxidation显示文摘 | RHOADS C A SENFTLE J T COLEMAN M M | 1983 | Fuel1983，62，12： | 1 |
| 18 | Maturation effects on absolute biomarker concentration in a suite of coals and associated vitrinite concentrates显示文摘 | L.I.P. Dzou R.A. Noble J.T. Senftle | 1995 | Organic Geochemistry1995，，7： | 1 |
| 19 | Some natural variations in the relative abundance of copper isotopes显示文摘 | Walker E C Cuttitta F Senftle F E | | 0，，： | 1 |
| 20 | Further Studies of Coal Oxidation 显示文摘 | Rhoads C A Senftle J T Coleman M M | 1983 | Fuel1983，62，12： | 1 |
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