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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 | Parkinson's disease in China: prevalence in Beijing, Xian, and Shanghai.显示文摘 | Zhang ZX Roman GC Hong Z Wu CB Qu QM Huang JB Zhou B Geng ZP Wu JX Wen HB Zhao H Zahner GE | 2006 | 中国生物学文摘2006，20，8： | 9 |
| 3 | 快速凝固富钛Ti-V合金的微观组织和储氢性能(英文)显示文摘研究目的在于优化Ti0.8-0.9V0.2-0.1二元合金的相结构成分、微观组织和储氢性能。该合金主要用于从含有大量一氧化碳的高温气态混合物中吸收氢气。Ti0.8-0.9V0.2-0.1合金中的α-(HCP)和β-(BCC)相在纯氢气中基于氢化作用,形成单相FCC结构的氢化物,此过程与合金的化学成分无关。同步辐射X射线衍射的原位分析表明,在含有氢气和10%一氧化碳的混合气体中,只有β相转变成相应的氢化物。快速凝固(RS)处理细化了Ti0.8V0.2和Ti0.9V0.1合金的晶粒组织,而且,快速凝固处理增加了Ti0.9V0.1合金中的β相,其所占比例是普通熔铸条件下的两倍。扫描电子显微镜(SEM)分析表明,Ti0.9V0.1合金含有片状组织,层片的厚度约为300nm。热脱附谱(TDS)显示,微观组织的细化可以加快氢脱附的动力学过程。 | Suwarno SUWARNO Jan Ketil SOLBERG Jan Petter MAEHLEN Bente KROGH Bφrre Tore BφRRESEN Esther OCHOA-FERNANDEZ Erling RYTTER Mario WILLIAMS Roman DENYS Volodymyr A.YARTYS | 2012 | Transactions of Nonferrous Metals Society of China2012，22，8： | 2 |
| 4 | Invasion and meteatasis in chronic cancer 显示文摘 | Shereen K Peter B Roman I | 2003 | Mol Cancer2003，2，1： | 1 |
| 5 | The Relationship between Social and Financial Performance显示文摘 | Roman R M Hayibor S Agle B R | 1999 | Business and So- ciety1999，，38： | 1 |
| 6 | A29- year-old immunocompetent man with meningitis and a large pulmonary mass显示文摘 | Naik-Mathuria B Roman Pavajeau J Leleux TM | 2008 | Chest2008，133，4： | 1 |
| 7 | Genetic relations- hips among Orobanche pecies as revealed by PAPD analysis显示文摘 | Roman B Alfaro C Torres AM | 2003 | Ann Bot(Lond)2003，91，6： | 1 |
| 8 | Assessingthe coupling between surface albedo derived from MODIS and the fraction of diffuse skylight over spa- tially-characterized landscapes显示文摘 | Roman M O Schaaf C B Lewis P | 2010 | Remote Sens En- viron2010，114，： | 1 |
| 9 | Tacit,manifest,and intentional reference:How spontaneous trait inferences refer to persons显示文摘 | Uleman James S Moskowitz Gordon B Roman Robert J | 1993 | Social Cognition1993，11，3： | 1 |
| 10 | Uniqueness of solutions for constrained elastica 显示文摘 | Pocheau A Roman B | 2004 | Physica D2004，192，34： | 1 |
| 11 | Global Dimming and Brightening and the Water Cycle显示文摘 | LIEPERT B ROMANOU A | 2005 | Bulletion of the American Meteorolo- gy Society2005，86，： | 1 |
| 12 | Direction of synthesis of messenger RNA in cells of Escherichia coli显示文摘 | Goldstein A Kirschbaum J B Roman A | 1965 | Proceedings of the National Academy of Sciences of the United States of America1965，54，6： | 1 |
| 13 | Delayed functional outcomes associated with surgical management of deep rectovaginal endo- metriosis with rectal involvement: giving patients an informed choice显示文摘 | Roman H Loisel C Resch B | 2010 | Hum Reprod2010，25，4： | 1 |
| 14 | Determination of the oxidation states of manganese in brain, liver, and heart mitochondria 显示文摘 | Thomas E G Lisa M M Claire E G Roman E Jason S Linas B Andrei A Sean H Karlene K G | 2004 | Journal of Neuroehemistry2004，88，： | 1 |
| 15 | The relationship between social and financial performance 显示文摘 | ROMAN R M HAYIBOR S AGLE B R | 1999 | Business and Society1999，38，1： | 1 |
| 16 | Matrix metal- loproteinase expression in cardiac myocytes following myocardial infarction in the rabbit显示文摘 | ROMANIC A BURNS KURTIS C GOUT B | 2001 | Life Sci2001，68，7： | 1 |
| 17 | Impact of diabetes on cardiac structure and function:the strong heart study显示文摘 | Devereux R B Roman M J Paranicas M | 2000 | Circulation2000，101，： | 1 |
| 18 | The closure of iatrogenic membrane defects after amniocentesis and endoscopic intrauterine procedures 显示文摘 | YOUNG B K ROMAN A S MACKENZIE A P | 2004 | Fetal Diagn Ther2004，19，3： | 1 |
| 19 | Prevalence of hypertrophic cardiomyopathy in a population-based sample of american Indians aged 51 to 77 years (the strong heart study)显示文摘 | Maron B J Spirito P Roman MJ | 2004 | Am J Cardiol2004，93，： | 1 |
| 20 | Mismatch repair genes and microsatellite instability as molecular markers for gynecological cancer detection显示文摘 | Roman M Micha B Carmella C | 2002 | Experimental Biology and Medicine2002，227，： | 1 |
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