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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 | Trends in big data analytics显示文摘 | Karthik Kambatla Giorgos Kollias Vipin Kumar Ananth Grama | 2014 | Journal of Parallel and Distributed Computing2014，，： | 2 |
| 3 | Cell cycle controlin mammalian cells ; role of cyclins, cyclin dependent Kinass ( CDKs ) grouth suppressor gene and cyclin - dependent kinase (CKIS) inhibitors 显示文摘 | Grama X Redcly EP | 1995 | Oncogene1995，11，6： | 1 |
| 4 | Efficacy of biodegradable curcumin nanoparticles in delaying cataract in diabetic rat model显示文摘 | Grama CN Suryanarayana P Patil MA | 2013 | PLoS One2013，8，78： | 1 |
| 5 | Redundancy and coverage detection in sensor networks 显示文摘 | Bogdan A Grama | 2006 | ACM Trans on Sensor Networks2006，2，1： | 1 |
| 6 | Iso-efficiency: Measuring the scalability of parallel algorithms and architectures 显示文摘 | Grama A Gupta A Kumar V | 1993 | IEEE Parallel & Distributed Technology1993，1，3： | 1 |
| 7 | Harthle cell carcinoma:diagnostic and therapeutic implications显示文摘 | Hanief MR Igali L Grama D | 2004 | World J Surg Oncol2004，11，2： | 1 |
| 8 | Iso-efficiency: measuring the scalability of parallel algorithms and architectures 显示文摘 | GRAMA A GUPTA A KUMAR V | 1993 | IEEE Parallel and Distributed Technology1993，1，3： | 1 |
| 9 | Locality in structured peer-to-peer networks显示文摘 | Ferreira R A Jagannathan S Grama A | 2006 | Journal of Parallel and Distributed Computing2006，66，2： | 1 |
| 10 | Redundancy and Coverage Detection in Sensor Networks显示文摘 | Carbunar B Grama A Vitek J | 2006 | ACM Transactions on Sensor Networks2006，2，1： | 1 |
| 11 | Hürthe cell carcinoma:diagnostic and therapeutic implications显示文摘 | Hanief MR lgali L Grama D | | 0，，： | 1 |
| 12 | Identification of molecular markers linked to the Yr15 stripe rust resistance gene of wheat originated in wild emmer wheat, Triticum dicoccoides显示文摘 | G. L. Sun T. Fahima A. B. Korol T. Turpeinen A. Grama Y. I. Ronin E. Nevo | 1997 | TAG Theoretical and Applied Genetics1997，，4： | 1 |
| 13 | A fine fractal interpolation functions and wavelet-based finite element 显示文摘 | Kurdila A J Sun T Grama P | 1995 | Comput Mech1995，17，： | 1 |
| 14 | Clinical cha racteristics, treatment and survival in patients with pane reatic tumors causing hormonal syndromes显示文摘 | Grama D Eriksson B Martensson H | 1992 | World J Surg1992，16，4： | 1 |
| 15 | Isoefficiency:measuring the scalability of parallel algorithms and architectures显示文摘 | Grama A Y Gupta A Kumar V | 1993 | IEEE Parallel & Distributed Technology1993，1，3： | 1 |
| 16 | An efficient algorithm for detecting frequent subgraphs in biological networks 显示文摘 | KOYUTURK M GRAMA A SZPANKOWSKI W | 2004 | Bioinformatics2004，20，1： | 1 |
| 17 | Redundancy and Coverage Detection in Sensor Networks 显示文摘 | B Carbunar A Grama | 2006 | ACM Transactions on Sensor Networks (S1550-4859)2006，2，1： | 1 |
| 18 | Analysis of the possible causes of porosity type deflects in aluminium high pressure显示文摘 | FERENCZ PETI LUCIAN GRAMA | 2011 | Sci- entific Bulletin of the 'Petru Maior' University of Tgtrgu Mutes2011，，8： | 1 |
| 19 | State-of-the-Art in Paral el Search Techniques for Discrete Optimization Problems显示文摘 | A. Grama V. Kumar | | 0，，01： | 1 |
| 20 | Yr15 a new gene for resistance to Puccinia striiforrnis in Triticum dicoccoides sel G - 25 显示文摘 | Gerechter Amitai Z K Van Silfhout C H Grama A | 1989 | Euphytica1989，43，： | 1 |
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