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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 | Capsular block syndrome after cata- ract surgery:clinical analysis and classification显示文摘 | Kim H K Shin J P | 2008 | J Cata- ract Refract Surg2008，34，3： | 1 |
| 3 | Increased plasma concen trations of lipoprotein(a) during a low-fat, high-carbohydrate diet are associated with increased plasma concentrations of apolipopro- rein C-Ⅲ bound to apolipoprotein B-containing lipoproteins显示文摘 | Shin M J Blanche P J Rawlings RS | 2007 | Am J Clin Nutr2007，85，6： | 1 |
| 4 | Carcinoma arising from preexisting pregnancy-like and cystic hypersecretory hyperplasia lesions of the breast:a clinicopathologic study of 9 patients显示文摘 | Shin S J Rosen P P | 2004 | Am J Surg Pathol2004，28，： | 1 |
| 5 | Expression of KT/KUP Genes in Arabidopsis and the Role of Root Hairs in K + Uptake显示文摘 | Ahn S J Shin R Schachtman D P | 2004 | Plant Physiology2004，134，3： | 1 |
| 6 | A generalized approach to the modification of solid surfaces显示文摘 | Ryu D Y Shin K Drockenmuller K Hawker C J Russell T P | 2005 | Science2005，308，： | 1 |
| 7 | Quantitative study of the sleep onset period via detrended fluctuation analysis: normal vs narcoleptic subjects显示文摘 | KIM J W SHIN H B ROBINSON P A | 2009 | Clin Neurophysiol2009，120，7： | 1 |
| 8 | Total laparoscopic hysterectomy and laparoscopy-assisted vaginal hysterectomy显示文摘 | Shin J W Lee H H Lee S P | 2011 | JSLS2011，15，2： | 1 |
| 9 | A parallel histogram-based particle filter for object tracking on SIMD-based smart cameras显示文摘 | Medeiros H Holguin G Shin P J | 2010 | Computer Vision and Image Understanding2010，114，11： | 1 |
| 10 | In vivo bone tissue engineering using mesenchymal stem cells on a novel electrospun nanofibrous scaffold显示文摘 | Shin M Yoshimoto H Vacanti J P | 2004 | Tissue Eng2004，10，： | 1 |
| 11 | Effect oF the processing methods on the formation of Al4C3 in SiCp/2O24Al composites 显示文摘 | Shin D S Lee J H Yoon E P | 1997 | Materials Remareh Bulletin1997，32，9： | 1 |
| 12 | Effect of interlayer thickness on shear deformation behavior of A5083 aluminum alloy/SS41 steel plates manufactured by explosive welding显示文摘 | Han J H Ahn J P Shin M C | 2003 | Journal of Materials Science2003，38，1： | 1 |
| 13 | Sulfonated polystyrene/PTFE composite membranes 显示文摘 | Shin J P Chang B J Kim J H | 2005 | Journal of Membrane Science2005，251，1： | 1 |
| 14 | A study on the corrosion behavior austenitic stainless steel in hot molten salt of LiCl and LiCl-Li2O显示文摘 | Zhang J S Shins P K | 1999 | Korean Journal of Mater Research1999，9，2： | 1 |
| 15 | Effect of interlayer thickness on shear deformation behavior of A5083 aluminum alloy/ &S41 steel plates manufactured lay explosive welding显示文摘 | HAN J H AHN J P SHIN M C | 2003 | Journal of Materials Science2003，38，1： | 1 |
| 16 | Ethylene mediates re-sponse and tolerance to potassium deprivation in Arabidop-sis显示文摘 | Jung J Y Shin R Schachtman D P | 2009 | Plant Cell2009，21，2： | 1 |
| 17 | The hybrid finite-boundary element solutions of waveguide problems 显示文摘 | SHIN P S SALON S J | 1989 | IEEE Transactions on Magnetics1989，25，5： | 1 |
| 18 | Community- Based Therapy for Multidrug-Resistant Tuberculosis in Lima, Peru显示文摘 | Mitnick C Bayona J Palacios E Shin S Furin J Alcantara F Sdnchez E Sarria M Becerra M Fawzi MC Kapiga S Neuberg D Maguire JH Kim JY Farmer P | 2003 | N EnglJ Med2003，348，2： | 1 |
| 19 | A novel synchronization PLL method based on adaptive low-pass notch filter for grid-connected PCS显示文摘 | Lee K J Lee J P Shin D | 2013 | IEEE Transactions Industrial Electronics2013，61，1： | 1 |
| 20 | Fast response photonic crystal pH sensor based on templated photo-polymerized hydrogel inverse opal显示文摘 | Shin J Braum P V Lee W | 2010 | Sensors and Actuators(B) :Chemical2010，150，1： | 1 |
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