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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 | 泵站开敞式进水池流动特性数值模拟显示文摘为深入研究开敞式进水池的内部流态,基于定常不可压流体的控制方程和重整化群(RNG)湍流模型,采用CFD技术,通过SIMPLEC算法,计算其三维流动,获得整体流场结果,揭示了泵站进水池水流运动规律.研究表明,进水池内流动可分为进水池直段、喇叭口吸水和进水管内流动3个阶段,各阶段的流动特征不同.在进水池喇叭管的下方、进水池水面附近吸水管靠后壁处、进水池两个边角及侧边壁下方靠近底部处等区域是易形成旋涡的主要位置,须采用措施进行预防. | 成立 刘超 van ESCH B P M 周济人 金燕 | 2009 | 扬州大学学报(自然科学版)2009，12，2： | 5 |
| 3 | 遗传性肥胖与心房颤动的关系显示文摘观察性研究已经确定了体质量指数(body mass index,BMI)与心房颤动之间的关联。然而,从观察性研究中推断因果关系会受到混杂因素、逆因果关系和偏倚的影响。该研究的主要目的是应用BMI的遗传学预测因子评估BMI与心房颤动之间的因果关系。方法:纳入1987-2002年期间在美国、冰岛和荷兰实施的7个前瞻性人群队列研究中基线无心房颤动的欧洲血统个体51 646人, | 刘莉 叶鹏 Chatterjee NA Giulianini F Geelhoed B Lunetta KL Misialek JR Niemeijer MN Rienstra M Rose LM Smith AV Arking DE Ellinor PT Heeringa J Lin H Lubitz SA Soliman EZ Verweij N Alonso A Benjamin EJ Gudnason V Stricker BH van der Harst P Chasman DI Albert CM | 2017 | 中华高血压杂志2017，25，2： | 2 |
| 4 | Iterated Runge-Kutta methods on parallel computers显示文摘 | P J van der HOUWEN B P SOMMEIJER | 1991 | SIAM J Sci Sta Compute1991，12，： | 2 |
| 5 | Comparison of fluticasone propionate aqueous nasal spray and oral montelukast for the treatment of seasonal allergic rhinitis symptoms显示文摘 | MARTIN B G ANDREWS C P VAN BAVEL J H | 2006 | Ann Allergy Asthma Immunol2006，96，： | 1 |
| 6 | Symposium:carbohudrate methodology,metabolism,and nutritional implications in dairy cattle:Methods for dietary fibre,neutral detergent fibre,and nonstarch polysaccharides in relation to animal nutrition显示文摘 | Van Scest P J Robertson J B Lewis B A | 1991 | Journal of Dairy Science1991，74，10： | 1 |
| 7 | Late umbilical cord-clamping as an intervention for reducing iron deficiency anaemia in term infants in developing and industrialized countries;a systematic review显示文摘 | VAN RHEENEN P BRABIN B J | 2004 | Ann Trop Paediatr2004，24，： | 1 |
| 8 | Studies on pore systems in catalysts: Ⅶ, description of the pore dimensions of carbon blacks by the t methodl显示文摘 | DE BORE J H LINSEN B G VAN DER P T | 1965 | Journal of Catalysis1965，4，： | 1 |
| 9 | ML estimation of time and frequency offset in OFDM systems显示文摘 | J J van de Beek M Sandell P O Bφrjesson | 1997 | IEEE Trans Signal Processing1997，45，7： | 1 |
| 10 | Pulmonary embolism:valiclition of spiral CT angiography in 149 patients显示文摘 | Van Rossum A B Pattynama P M Ton E R | 1996 | Radiology1996，201，2： | 1 |
| 11 | Reforming of C7 hydrocarbons on sulfided commercial Pt/Al2O3 catalyst显示文摘 | Van Trimpont P A Marin G B Froment G F | 1988 | Ind Eng Chem Res1988，27，1： | 1 |
| 12 | The effect of estrogen receptor genotype on litter size and placental traits at term in F2 crossbred gilts 显示文摘 | Van Rens B T de Groot P N Van Der L T | 2002 | Theriogenology2002，57，6： | 1 |
| 13 | Work- flow mining A survey of issues and approaehes显示文摘 | van der Aalst W M P van Dongen B F Herbst J | 2003 | Data and Know ledge Engineering2003，47，2： | 1 |
| 14 | Evidence for close asso- ciation of POD polyphenoloxidase and IAA oxidase isoenzyme of peanut suspension culture medium 显示文摘 | Srivastava O P Van Huystee P B | 1973 | Can J Bot1973，51，： | 1 |
| 15 | A comparison of techniques for determining IVDMD at three time periods using the filter bag technique versus conventional techniques显示文摘 | Traxler M J Robertson J B Van Soest P J | 1995 | J Dairy Sci1995，78，1： | 1 |
| 16 | Efficient hydrolytic hydrogenation of cellulose in the presence of Ru-loaded zeolites and trace amounts of mineral acid显示文摘 | GEBOERS J VAN DE VYVER S CARPENTIER K JACOBS P SELS B | 2011 | Catal Commun2011，47，19： | 1 |
| 17 | Gmves hyperthyroidism after stopping irmnunosuppressive therapy in type Ⅰ diabetic Islet cell recipients with pretransplant TPO autoantibodies显示文摘 | Gillard P Huunnan V Van der Auwem B | 2009 | Diabetes Care2009，32，10： | 1 |
| 18 | Early versus late indomethacin treatment for patent ductus arteriosus in premature infants with respiratory distress syndrome显示文摘 | Van Overmeire B Van de Broek H Van Laer P | 2001 | J Pedlatr2001，138，2： | 1 |
| 19 | By any means necessary: Theeffects ofregula- tory focus and moral conviction on hostile and benevolent forms of collectiveaction 显示文摘 | ZAAL M P VAN LAAR C STHAL T ELLEMERS N DERKS B | 2011 | British Journal of Social Psychology2011，50，： | 1 |
| 20 | Dithiocarbam- ates induce craniofacial abnormalities and downregu- late sox9a during zebrafish development 显示文摘 | van Boxtel AL Pieterse B Cenijn P | 2010 | Toxicologi- cal Sciences2010，117，1： | 1 |
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