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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 | High-/?e Solutions for Incom-pressible Flow Using the Navier-Stokes Equations and aMultigrid Method 显示文摘 | Ghia U Ghia KN Shin CT | 1982 | Journal of Computational Physics1982，48，3： | 1 |
| 3 | High - Re Solutions for Incompressible ow Using the Navier Stokes Equations and Multigrid Method 显示文摘 | Ghia U Ghla KN Shin CT | 1982 | Journal of Computational Physics1982，48，： | 1 |
| 4 | Impact of clarithromycin resistance on eradication of Helicobacter pylori in infected adults显示文摘 | Lee JH Shin JH Roe IH ct al | 2005 | Antimicrob Agents Chemother2005，49，4： | 1 |
| 5 | Metallic stent placement in the palliative treatment of malignant gastroduodenal obstructions: prospective evaluation of results and factors influencing outcome in 213 patients显示文摘 | Kim JH Song HY Shin JH ct al | 2007 | Gastrointest Endosc2007，66，2： | 1 |
| 6 | Acupuncture for spinal cord inju- ry survivors in Chinese literature: a systematic review 显示文摘 | Shin BC Lee MS Kong JC ct al | 2009 | Comple- ment Ther Med2009，17，56： | 1 |
| 7 | High-Re solutions for incompressible flow using the Navier-Stokes equations and a multigrid method显示文摘 | GHIA U GHIA KN SHIN CT | 1982 | Journal of Computational Physics1982，48，： | 1 |
| 8 | The control of invasive Candida in- fection in very low birth weight infants by reduction in the use of 3 generation cephalosporin 显示文摘 | Chang YJ Choi IR Shin WS ct al | 2013 | Korean J Pediatr2013，56，2： | 1 |
| 9 | Highly branched cationic polyelectrolytes: filler flocculation显示文摘 | Shin J H Han S H Sohn C ct al | 1997 | Tappi Journal1997，80，11： | 1 |
| 10 | Acute renal failure associated with increased intraabdominal pressure显示文摘 | Richards W O Scovill W Shin B ct al | 1983 | Ann Surg1983，197，2： | 1 |
| 11 | Simulation of SO2 absorption by falling water drops 显示文摘 | Hsu CT Shin S M | 1994 | Canadian J of Chem Eng1994，72，3： | 1 |
| 12 | Hypoxic-iscbemic brain injury exacerbates neuronal apoptosis and precipitates spontaneous seizures in glucose transporter isoform 3 heterozygous null mice 显示文摘 | Fung C Evans E Shin D ct al | 2010 | J Neurosci Res2010，88，15： | 1 |
| 13 | In vitro trans-differentiation of rat mesenchymal cells into insulin-producing cells by rat pancreatic extract显示文摘 | Choi KS Shin JS Lee JJ ct al | 2005 | Biochem Biophys Res Commun2005，330，4： | 1 |
| 14 | Molecular Identification of Schizophyllum commune as a Cause of Allergic Fungal Sinusitis 显示文摘 | Won EJ Shin JH Lim SC ct al | 2012 | Ann Lab Med2012，32，05： | 1 |
| 15 | A mammalianprotein targeted by G1-arresting rapamycin-receptor complex显示文摘 | Brown EJ Albers MW Shin TB Ichikawa K Keith CT Lane WS | 1994 | Nature1994，369，6483： | 1 |
| 16 | Preservation of Renal Function by Thyroid IIm'mone Replacement Therapy in Chronic Kidney Dis- ease Patients with Subclinical Hypothyroidism 显示文摘 | Shin DH Lee M J Kim SJ ct al | 2012 | J Clin Endocri- no/ Metab2012，97，8： | 1 |
| 17 | Estimates of worldwide burden of cancer in 2008: GLOBOCAN 2008显示文摘 | Ferlay J Shin H Bray F ct al | 2010 | Int J Cancer2010，127，12： | 1 |
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