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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 | Marketplace lodging needs of mature travellers 显示文摘 | Ananth M DeMicco F J Mereo P J Howey R M | 1992 | The Cornell Hotel and Restaurant Administration Quarterly1992，33，4： | 1 |
| 3 | On water mist fire suppression mechanisms in a gaseous diffusion flame 显示文摘 | Ndubizu C C Ananth R Tatem P A | 1998 | Fire Safety Journal1998，31，： | 1 |
| 4 | Efficacy of endonasal dacryocystorhinostomy, using ‘cold steel’ instruments without stenting, in treatment of distal nasolacrimal duct obstruction显示文摘 | L Ananth P Hosamani G Chary | 2011 | The Journal of Laryngology & Otology2011，，6： | 1 |
| 5 | Mitigation of TNT and destex explosion effects using water mist 显示文摘 | Willauer H D Ananth R Farley J P | 2009 | Journal of Hazardous Materials2009，165，13： | 1 |
| 6 | Electronic properties of anthracene derivatives for blue light emitting electmluminescent layers in organic light emitting diodes:A density functional theory study显示文摘 | JAYATHIRTHA R V RAGHUNATH P ANANTH R M | 2006 | J Phys Chem A2006，110，： | 1 |
| 7 | Expression and lo-calization of GPR109A (PUMA - G/HM74A) mRNA and proteinin mammalian retinal pigment epithelium显示文摘 | MARTIN P M ANANTH S CRESCI G | 2009 | Mol Vis2009，15，2： | 1 |
| 8 | Molecular mechanisms of pre-eclampsia显示文摘 | Walter P Mutter A Ananth S | 2008 | Microvascular Research2008，75，： | 1 |
| 9 | The effects of droplet ize and injection orientation on water mist suppression of ow and high boiling point liquid pool fires 显示文摘 | Ndubizu C C Ananth R Tatem P A | 2000 | Combustion cience and Technology2000，157，： | 1 |
| 10 | The effects of droplet size and injection orientation on water mist suppression of low and high boiling point liquid pool fires 显示文摘 | NDUBIZU C ANANTH R TATEM P A | 2000 | Combu Sci Tech2000，157，： | 1 |
| 11 | On water mist fire suppression mechanisms in a gaseous diffusion flame显示文摘 | Ndubizu C C Ananth R Tatem P A | | 0，，03： | 1 |
| 12 | Mitigation of TNT and destex explosion effects using water mist显示文摘 | Willauer Heather D Ananth Ramagopal Farley John P | 2009 | Journal of Hazardous Materials2009，165，3： | 1 |
| 13 | Effects of fine water mist on a confined blast 显示文摘 | Ananth Ramagopal Willauer Heather D Farley John P | 2010 | Fire Technology2010，19，2： | 1 |
| 14 | Marketplace lodging needs of mature travelers显示文摘 | Ananth M DeMicco F J Moreo P J | 1992 | The Cornell Hotel Restaurant Administration Quarterly1992，33，4： | 1 |
| 15 | The effects of droplet size and injection orientation on water mist suppression of low and high boiling point liquid pool fires 显示文摘 | NDUBIZU C C ANANTH R TATEM P A | 2000 | Combust Sci and Tech2000，157，： | 1 |
| 16 | Transient burning rate of a noncharring plate under a forced flow boundary layer flame显示文摘 | Ndubizu C C Ananth R Tatem P A | 2005 | Combustion and Flame2005，141，： | 1 |
| 17 | Domoic acidinduced neuronal damage in the rat hippocampus:Changes in apoptosis related genes(bcl-2,bax,caspase-3)and microglial response显示文摘 | Ananth C Thameem DS Gopalakrishnakone P | 2001 | J Neurosci Res2001，66，2： | 1 |
| 18 | Transient burning rate of a noncharring plate under a forced flow boundary layer flame显示文摘 | Ndubizu C C Ananth R Tatem P A | 2005 | Combustion and Flame2005，141，： | 1 |
| 19 | Increased oxidative and nitxative stress acceler- ates aging of the retinal vasculature in the diabetic retina 显示文摘 | LAMOKE F SHAW S YUAN J ANANTH S DUNCAN M MAR- TIN P | 2015 | PLoS Owe2015，10，01： | 1 |
| 20 | Optical purification of chiral glycidyl arenesulfonates 显示文摘 | Ananth R Jian Chen Shum W P | 1995 | Tetrahedron: Asymmetry1995，6，2： | 1 |
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