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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 | 血管性认知障碍的诊断标准:国际血管性行为与认知障碍学会的申明显示文摘长期以来,脑血管病(CVD)就被认为是认知损害的一个重要原因,但是有关脑血管病后认知障碍的概念化却有着一段多变的历史。'动脉变硬'或脑的动脉粥样硬化是'老化'的原因,是存在已久的观点,在20世纪60年代受到了来自英格兰纽卡斯尔的神经病理学研究的质疑。这些研究表明,血管性痴呆(vascular dementia,Va D)与超过一定程度的多发性脑梗死有关。 | 徐岩 郭起浩 Sachdev P Kalaria R O'Brien J Skoog I Alladi S Black SE Blacker D Blazer DG Chen C Chui H Ganguli M Jellinger K Jeste DV Pasquier F Paulsen J Prins N Rockwood K Roman G Scheltens P | 2014 | 神经病学与神经康复学杂志2014，11，3： | 19 |
| 3 | Medullary thyroid cancer: early detection and novel treatments显示文摘 | Roman S Mehta P Sosa J A | 2009 | Curr Opin Oncol2009，21，1： | 1 |
| 4 | Anticonvulsant effects of nimodipine and two novel dihydropyridines (PCA 50922 and PCAS0941 ) a-gainst seizures elicited by pentylenetrazole and electroconvulsive shock in mice显示文摘 | Zapa ter P Javaloy J Roman JF | 1998 | Brain Res1998，796，12： | 1 |
| 5 | Mediterranean diet re- duces 24 - hour ambulatory blood pressure, blood glucose, and lip- ids one- year randomized, clinical trial显示文摘 | Dom6nech M Roman P Lapetra J | 2014 | Hypertension2014，64，1： | 1 |
| 6 | Evidences of chemical interaction between EVA and hydrating Portland cement显示文摘 | SILVA D A ROMAN H R GLEIZE P J P | 2002 | Cement and Concrete Research2002，32，9： | 1 |
| 7 | Organizational justice and job satisfaction:A test of three competing models显示文摘 | Clay-Warner J Reynolds J Roman P | | 0，，04： | 1 |
| 8 | Parallel cardiac and vascular adaptation in hypertension显示文摘 | ROMAN M J SABA P S PINI R | 1992 | Circulation1992，86，6： | 1 |
| 9 | 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 |
| 10 | Separation of nicotinic acid and its structural isomers using l-ethyl-3-methylmi idazolium ionic liquid as a buffer additive by capillary electrophoresis显示文摘 | Michal P M Michal J M Roman K | 2006 | Pharmaceutical and Biomedical Analysis2006，41，： | 1 |
| 11 | An Acidic Pressure Oxidation Pre-Treatment of Refractory Gold Concentrates from the Kwekwe Roasting Plant, Zimbabwe显示文摘 | Gudyanga F P Mahlangu T Roman R J | 1999 | Minerals Engineering1999，，12： | 1 |
| 12 | Have 2006 ATA practice guidelines affected the treatment of differentiated thyroid cancer in the United States? 显示文摘 | GOFFREDO P ROMAN S A SOSA J A | 2013 | Thyroid2013，24，3： | 1 |
| 13 | The Preparation and bacteriostatic activity of substituded m-nitrocarbanilides显示文摘 | Beaver D J Roman D P Stoffel P J | 1959 | J Org Chem1959，24，11： | 1 |
| 14 | Downsizing survival:The experience of work and organizational commitment显示文摘 | Knudsen H K Johnson J A Martin J K Roman P M | 2003 | Sociological Inquiry2003，，73： | 1 |
| 15 | Characterization of immune response of young pigs to porcine circovirus type 2infection显示文摘 | Roman M P Kyong J Y Perry A H | 2000 | Viral Immun2000，13，： | 1 |
| 16 | Population structure and cryptic evolutionary units in the alligator snapping turtle显示文摘 | Roman J Santhuff S D Moler P E | 1999 | Conservation Biology1999，13，1： | 1 |
| 17 | Synthesis, characterization and crystal structure of the anilinium β-octamolybdate dehydrate 显示文摘 | ROMAN P GUTIRREZ-ZORRILLA J M ESTEBAN-CALDERON C | 1985 | Polyhedron1985，4，6： | 1 |
| 18 | Evidences of chemical interaction between EVA and hydrating Portland ce- ment 显示文摘 | SILVA D A ROMAN H R GLEIZE P J P | 2002 | Cem Concr Res2002，32，9： | 1 |
| 19 | Formation and structure of carbonate particles in reverse microemulsion显示文摘 | Roman J P Hoornaert P Faure D | 1991 | J Colloid Interface Sci1991，144，2： | 1 |
| 20 | Coventional and surrogate light chains differentially regulate Igμ and Dμ heavy chain maturation and surface expression 显示文摘 | Fang T Smith B P Roman C A J | 2001 | J Immuno2001，167，： | 1 |
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