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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 | Responses of Plant Community and Soil Properties to Inter-Annual Precipitation Variability and Grazing Durations in a Desert Steppe in Inner Mongolia显示文摘Grazing can dramatically affect arid grassland communities that are very vulnerable to environmental changes due to its relatively short and sparse ground coverage, low biomass, sandy soil and inter-annual precipitation found in the desert steppe. The study investigates the effects of different grazing durations on vegetation and soil properties of a desert steppe community. The experiment was conducted in Xisu Banner in Inner Mongolia with five treatments: CG(continuous grazing), 40UG(40 d ungrazed), 50UG(50 d ungrazed), 60UG(60 d ungrazed) and UG(ungrazed). The biomass of both shrub and annual-biennial plant communities were significantly decreased by CG. Continuous grazing and 40UG significantly reduced the ANPP(aboveground net primary productivity) by the end of the three year study. 60UG treatment increased soil organic carbon(OC), total nitrogen concentration(TN) and total phosphorus concentration(TP) concentrations and 50UG increased the TN and total phosphorus concentration(TK) concentrations, whereas CG, 40UG and 50UG decreased soil OC, TP and available phosphorus concentration(AP) concentrations. The perennial plant species of the desert steppe were generally tolerant for grazing. The annual-biennial plant species had large variability in ANPP because of the inter-annual precipitation. Our results highlight that inter-annual precipitation variations could strongly modify the community responses to grazing in arid ecosystems. | WANG Zhen YUN Xiang-jun WEI Zhi-jun Michael P Schellenberg WANG Yun-feng YANG Xia HOU Xiang-yang | 2014 | Journal of Integrative Agriculture2014，13，6： | 5 |
| 3 | 经皮经导管射频消融去肾交感神经术与螺内酯对难治性高血压昼夜节律和血压变异性的影响显示文摘经皮经导管射频消融去肾交感神经术(sympathetic renal denervation,SRD)可作为药物控制不佳的难治性高血压患者的一种替代治疗方法,SRD对减少短期血压变异性(blood pressure variability,BPV)有效。然而,这个作用尚未在随机对照试验中证实。本研究旨在比较螺内酯和SRD对昼夜血压和BPV的影响。方法:对一项随机试验进行析因分析, | de la Sierra A Pareja J Armario P Barrera Yun S Vázquez S Sans L Pascual J Oliveras A 陈云 叶鹏 | 2017 | 中华高血压杂志2017，25，8： | 3 |
| 4 | Protein phosphatase PP4 is overexpressed in human breast and lung tumors显示文摘 | Bo Wang Ailian Zhao Lingling Sun Xueyan Zhong Jianing Zhong Haibo Wang Minhua Cai Jing Li Yi Xu Ji Liao Jianli Sang Dipanj an Chowdhury Gerd P Pfeifer Yun Yen Xingzhi Xu | 2008 | Cell Research2008，18，9： | 2 |
| 5 | Database accessing method in expert system显示文摘 | YANG P H YANG J YUN X Y | 2005 | ICEMI2005，5，5： | 1 |
| 6 | A herpesvirus associated with mass mortality of juvenile and adult koi, a strain of common carp 显示文摘 | Hedrick R P Gilad O Yun S | 2000 | J Aquatic Animal Health2000，12，1： | 1 |
| 7 | Nuclear magnetic resonance studiesof the glasses in the system Na2(>B203~Si02 显示文摘 | YUN Y H BRAY P J | 1978 | Non-CrystSolids1978，27，： | 1 |
| 8 | Leaching behavior of tin from Sn-Fe alloys in sodium hydroxide solutions 显示文摘 | Jun W S Yun P S Lee E C | 2004 | Hydrometallurgy2004，73，12： | 1 |
| 9 | 查看详情显示文摘 | Louis B Ocampo F Yun H S Twssonnier J P Pereira M M | | 0，，： | 1 |
| 10 | Effects of alumina in nonmetallic brake friction materials on friction performance显示文摘 | Tomasek V Kratosova G Yun R P | 2009 | J Mater Sci2009，44，： | 1 |
| 11 | Ischemic postconditioning modified renal oxidative stress and lipid peroxidation caused by ischemic reperfusion injury in rats显示文摘 | Yun Y Duan WG Chen P | 2009 | Transplant Proc2009，41，9： | 1 |
| 12 | OPG/FDCR-1,a TNF receptor family member,is expressed in lymphoid cells and is up-regulated by ligating CD40显示文摘 | Yun T J Chaudhary P M Shu G L | 1998 | J Immunol1998，161，11： | 1 |
| 13 | Mozzarella cheese: impact coagulant concentration on chemical composition, proteolysis, and functional properties显示文摘 | Kindstedt P S Yun J J Barband D M | 1995 | J Dairy Sci1995，78，12： | 1 |
| 14 | 显示文摘 | Qin P Y Chen C X Yun Y B | 2006 | Desalination2006，188，： | 1 |
| 15 | A coordinate gradient descent method for non- smooth separable minimization 显示文摘 | P Tseng S Yun | 2009 | Mathematical Program- ruing2009，117，1： | 1 |
| 16 | Intestinal immune responses to coccidiosis显示文摘 | YUN C H LILLEHOJ H S LILLEHOJ E P | | 0，，： | 1 |
| 17 | Postoperative delirium: the importance of pain and pain management显示文摘 | Linnea E Vaurio Laura P Sands Wang Yun | 2006 | Anesth Analg2006，102，4： | 1 |
| 18 | A parametric study of low-temperature, late-injection combustion in a HSDI diesel engine显示文摘 | Choi D Miles P C Yun H | 2006 | JSME International Journal(Series B) : Fluids and Thermal Engineering2006，48，4： | 1 |
| 19 | Intestinal immune responses to coccidiosis 显示文摘 | Yun C H Lillehoj H S Lillehoj E P | 2000 | Dev Comp Immunol2000，24，： | 1 |
| 20 | Hyaluronan microspheres for sustained gene delivery and site-specific targeting显示文摘 | Yun YH Goetz DJ Yellen P | 2004 | Biomaterials2004，25，1： | 1 |
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