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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 | Forefoot plantar shear stress distribution in hallux valgus patients 显示文摘 | Metin Y Vincent JH Georgeanne B | 2009 | Gait Posture2009，30，： | 1 |
| 3 | Magnetotransport Properties of Magnetically Soft Spin-Valve Structures显示文摘 | Speriosu V S Metin S | 1991 | J Appl Phys1991，69，： | 1 |
| 4 | Magnetotransport Prop-erties of Magnetically Soft Spin Valve Structures显示文摘 | Dieny B Speriosu V S Metin S | 1991 | Journal of Applied Physics1991，69，8： | 1 |
| 5 | A Novel Dual Output Universal Filter Topology Using a Single Current Conveyor显示文摘 | Metin B Yuce E Cicekoglu O | 2007 | Electrical Engineering2007，89，： | 1 |
| 6 | Speed-sensorless esti-mation for induction motors using extended Kalmanfilters显示文摘 | Murat B Seta B Metin G | 2007 | IEEE Transactions on Industry Electron-ics2007，54，1： | 1 |
| 7 | Certain subclasses of starlike and convex functions of complex order显示文摘 | RAVICHANDRAN V METIN B YASAR P | 2005 | Hacettepe Journal of mathematics and statistics2005，34，： | 1 |
| 8 | Biomechanical compar-ison of plating techniques for fractures of the mandibularcondyle 显示文摘 | Alkan A Metin M Ozden B | 2007 | Br J Oral Maxillofac Surg2007，45，2： | 1 |
| 9 | Organization and evolutionary trajectory of the mating type (MAT) locus in dermatophyte and dimorphic fungal pathogens 显示文摘 | Li W Metin B White T C | 2010 | Eukaryotic Cell2010，9，1： | 1 |
| 10 | Speed- Sensorless Estimation for Induction Motors Using Extended Kalman Filters显示文摘 | Barut M Seta B Metin G | 2007 | IEEE Transactions on Industrial Electronics2007，54，1： | 1 |
| 11 | Sliding Mode Control with Optimal Sliding Surfaces for Missile Autopilot Design显示文摘 | Metin U S Kemal M O Stephen P B | 2000 | Journal of Guidance Control and Dynamics2000，23，4： | 1 |
| 12 | Effects of acute and adaptive hypoxia on heat shock protein expression in hepatic tissue显示文摘 | Cigdem T Gokhan K Metin B | 2005 | High Altitude Medicine & Biology2005，6，3： | 1 |
| 13 | Experimental evaluation ofbraided EKF for sensorless cintrol of induction motors显示文摘 | Murat B Seta B Metin G | 2008 | IEEE Transactions on Industry Electronics2008，55，2： | 1 |
| 14 | Quantitative Inter- pretation of the Magnetoresistive Response(amplitude and shape) of Spin Valves with Synthetic Antiferromagnetic Pinned Layers显示文摘 | Dieny B Speriosu V S Metin S | 2000 | Journal of Applied Physics2000，，87： | 1 |
| 15 | Deficit irrigation of sunflower (Helianthus annuus L.) in a sub-humid climate显示文摘 | Ali Osman Demir Abdurrahim Tanju G?ksoy Hakan Büyükcangaz Zeki Metin Turan Eyüp Selim K?ksal | 2006 | Irrigation Science2006，，4： | 1 |
| 16 | Effects of new 5-amino-1,3,4-thiadiazole-2-sulfonamide derivatives on human carbonic an- hydrase isozymes 显示文摘 | Rahmi K Metin B Hatice G | 2009 | Bioorg Med Chem2009，17，9： | 1 |
| 17 | Investigation on selective adsorption of Hg(Ⅱ) ions using 4-vinyl pyridine grafted poly(ethyleneterephthalate) fiber显示文摘 | Ogün B Metin A | 2012 | Journal of Applied Polymer Science2012，124，： | 1 |
| 18 | Purification and characterization of α-amylase produced by Penicillium citrinum HBF62 显示文摘 | Metin K Ko? ?znur B?y?k Z B B A H | 2010 | Afr J Biotechnol2010，，45： | 1 |
| 19 | Effects of starvation and re-alimentation periods on growth performance and hyperphagic response of Sparus aurata 显示文摘 | Tufan E O Metin K B ar S | 2006 | Aquaculture Research2006，37，5： | 1 |
| 20 | Serum reference levels of selenium, levels of selenium, zinc and copper in healthy pregnant women at a prenatal screening program in southeastern mediterranean region of Turkey显示文摘 | Metin K Ayhan C Fidan B | 2010 | Journal of Trace Elements in Medicine and Biology2010，24，： | 1 |
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