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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 | Biomechanical and Macroscopic Evaluations of the Effects of 5-Fluorouracil on Partially Divided Flexor Tendon Injuries in Rabbits显示文摘 | Shkelzen B Duci Hysni M Arifi Hasan R Ahmeti Suzana Manxhuka-Kerliu Burim Neziri Agon Y Mekaj Shpetim Lajqi Labinot Shahini | 2015 | Chinese Medical Journal2015，，12： | 3 |
| 3 | 植物纤维原料生物质提炼的可行性显示文摘提出一个单一的概念也许可以部分解决北美的两个主要问题,这个概念就是将不经济的硫酸盐浆厂转化为木材-乙醇工厂。当这种新工艺充分开发用于处理木材,这种也许是最难处理但也是最丰富的纤维素原料时,我们相信这些“重新规划”的硫酸盐浆厂能够成功地使用各种植物纤维素原料,包括中国的多种农作物原料和残余物。两个主要问题是:石油运输燃料将来的供应和成本以及化石燃料对全球气候变化的潜在影响;由于产能过剩,北美制浆造纸公司长期面临财政窘境。 | Richard B Phillips Hasan Jameel Hou-min Chang 马忻 | 2007 | 国际造纸2007，26，2： | 2 |
| 4 | Relationship Between Zuckerkandl’s Tubercle and the Inferior Laryngeal Nerve Including the Laryngeal Branches显示文摘 | Bülent Yal?in Yavuz Poyrazo?lu Hasan Ozan | 2007 | Surgery Today2007，，： | 2 |
| 5 | Microstructural,Mechanical,Electrical,and Thermal Properties of the Bi-Sn-Ag Ternary Eutectic Alloy显示文摘The development of lead-free solders has emerged as one of the key issues in the electronics packaging industries.Bi-Sn-Ag eutectic alloy has been considered as one of the lead-free solder materials that can replace the toxic Pb-Sn eutectic solder without increasing soldering temperature.We investigated the effects of temperature gradient and growth rate on the mechanical,electrical and thermal properties of the BiSn-Ag ternary eutectic alloy.Bi-47 wt%Sn-0.68 wt%Ag alloy was directionally solidified upward with different temperature gradients(G=2.33-5.66 K/mm) at a constant growth rate(V=13.25 μm/s) and with different growth rates(V=6.55-132.83 μm/s) at a constant temperature gradient(G=2.33 K/mm) in the growth apparatus.The microstructures(λ),microhardness(HV),tensile stress(σ),electrical resistivity(ρ),and thermal properties(△H,C_p,T_m) were measured on directionally solidified samples.The dependency of the λ,HV,σ,and ρ on G and V was investigated.According to the experimental results,X values decrease with increasing G and V,but HV,λ,and ρ values increase with increasing G and V.Variations of electrical resistivity(ρ) for cast samples with the temperature in the range of 300-400 K were also measured by using a standard dc four-point probe technique.The enthalpy of fusion(△H) and specific heat(C_p) for the same alloy was also determined by means of differential scanning calorimeter(DSC) from heating trace during the transformation from eutectic liquid to eutectic solid. | KAYA Hasan ENGÍN Sevda AKER Aynur BüYüK Ugur ÇADIRLI Emin | 2017 | Journal of Wuhan University of Technology(Materials Science)2017，32，1： | 2 |
| 6 | High enzyme concentration model for the kinetics of hydrolysis of oils by lipase 显示文摘 | AL - ZUHAtR S HASAN M RAMACHANDRAN K B | 2004 | Chem Eng2004，103，13： | 1 |
| 7 | NAMPT overexpression in prostate cancer and its contribution to tumor cell survival and stress response显示文摘 | Wang B Hasan MK Alvarado E | 2011 | Oncogene2011，30，8： | 1 |
| 8 | Can firms learn by observing? Evidence from cross-border M&As 显示文摘 | Francis B B Hasan I Sun X Waisman M | 2014 | Journal of Corporate Finance2014，25，： | 1 |
| 9 | Optimization of CCGT power plant and performance analysis using MATLAB/Simulink with actual operational data显示文摘 | HASAN N RAI J N ARORA B B | 2014 | Springer Plus2014，3，1： | 1 |
| 10 | Combat casualty care research: From bench to the battlefield显示文摘 | Hasan B Alam MD Elena Koustova | 2005 | World J Surg2005，29，： | 1 |
| 11 | Diffusion tensor imaging in an infant with traumatic brain swelling显示文摘 | Field AS Hasan K Jellision B J | 2003 | AJNR2003，24，7： | 1 |
| 12 | Kinetics of the enzy- matic hydrolysis of palm oil by lipase显示文摘 | Al-zuhair S Hasan M Ramachandran K B | 2003 | Proc Biochem2003，38，： | 1 |
| 13 | Availability and transformation of applied phosphorous in calcareous Lebanese soils显示文摘 | Ryan J Hasan B M Tabbara H S | 1985 | Soil Science Soci- ety of America Journal1985，49，： | 1 |
| 14 | Multi-passes warmrolling of AZ31 magnesium alloy, effect on evaluation of tex-ture ,microstructure,grain size and hardness 显示文摘 | Kamran J Hasan B A Tariq N H | 2014 | IOP Confer-ence Series-Materials Science and Engineering2014，60，： | 1 |
| 15 | Political connections and the process of going public:evidence from China显示文摘 | FRANCIS B B HASAN I SUN X | 2009 | Journal of International Money and Finance2009，，28： | 1 |
| 16 | Microstructure and optical properties of nanocrystalline ZnO and ZnO: (Li or Al) thin films 显示文摘 | YAVUZ O A BANU B Z HASAN A M | 2007 | Applied Surface Science2007，253，： | 1 |
| 17 | Changes in water channel aquaporin 1 and aquaporin 5 in the small airways and the alveoli in a rat asthma model显示文摘 | Ablimit A Hasan B Lu W Qin W Wushouer Q Zhong N | 2013 | Micron2013，45，： | 1 |
| 18 | Aluminium content of selected foods and food products 显示文摘 | Thorsten S Hasan T Hubertus B | 2011 | Environ Sci Europe2011，23，1： | 1 |
| 19 | Bitumen and heavy oil rheological properties: reconciliation with viscosity measurements显示文摘 | Bazyleva Ala B MD Anwarul Hasan Michal Fulem | 2010 | Journal of Chemical & En- gineering Data2010，55，3： | 1 |
| 20 | Genetic polymorphisms and drug interactions leading to clopidogrel resistance:why the Asian population requires special attention显示文摘 | HASAN M S BASRI H B HIN L P | 2013 | Int J Neurosci2013，123，3： | 1 |
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