|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 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 | Predicting survival with good neurological recovery at hospital admission after successful resuscitation of out-of-hospital cardiac arrest: the OHCA score显示文摘 | Adrie C Cariou A Mourvillier B | 2006 | European Heart Journal2006，27，23： | 1 |
| 3 | Progress in the development of animal models of acute kidney injury and its impact on drug discovery显示文摘 | Ana B Sanz Marí a Dolores Sanchez-Ni? o Catalina Martí n-Cleary Alberto Ortiz Adriá n M Ramos | 2013 | Expert Opinion on Drug Discovery2013，，7： | 1 |
| 4 | Food safety and transparency in food chains and networks Relationships and challenges显示文摘 | Adrie J M Beulens D F B | 2005 | Food Control2005，，16： | 1 |
| 5 | Incorporating ecological sustain- ability into landscape planning显示文摘 | Jolande W T Paul O Adri B | 2007 | Landscape and Urban Plan- ning2007，79，： | 1 |
| 6 | Evaluation of stochastic global optimization methods for modeling vapor-liquid equilibrium data显示文摘 | Adri B P Pandu R G Gabriel S H | 2010 | Fluid Phase Equilibria2010，287，2： | 1 |
| 7 | Modified calcite deposition due to ultrath in films on silicon substrates显示文摘 | A rchibald D D Q adri S B Gaber B P | 1996 | Langmuir1996，，12： | 1 |
| 8 | Dew deposition and drying in a desert system:a simple simulation model显示文摘 | Heusinkveld B G Berkowicz S M | 1999 | Journal of Arid Environments1999，42，： | 1 |
| 9 | Predicting survival with good neurological recovery at hospital admission after successful resuscitation of out-of-hospital cardiac arrest:the OHCA score显示文摘 | Adrie C Cariou A Mourvillier B | | 0，，23： | 1 |
| 10 | Fluidized-bed steam methane reforming with oxygen input显示文摘 | Roy S Pruden B B Adris A M | 1999 | Chem Eng Sci1999，54，： | 1 |
| 11 | Food safetyand transparency in food chains and networks relationshipsand challenges显示文摘 | Adrie J M B Broens D F Folstar P | 2005 | Food Control2005，16，： | 1 |
| 12 | A simple model for potential dewfall in an arid region显示文摘 | Adrie F G J Bert G H Simon M B | 2002 | Atmospheric Research2002，64，： | 1 |
| 13 | Fluidized-bed steam methane reforming with oxygen input显示文摘 | Roy S Pruden B B Adris A M | 1999 | Chemical Engineering Science1999，54，： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员