|
|
|
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 | Selecting suitable solid organ transplant donors: Reducing the risk of donor-transmitted infections显示文摘Selection of the appropriate donor is essential to a successful allograft recipient outcome for solid organ transplantation. Multiple infectious diseases have been transmitted from the donor to the recipient via transplantation. Donor-transmitted infections cause increased morbidity and mortality to the recipient. In recent years, a series of high-profile transmissions of infections have occurred in organ recipients prompt-ing increased attention on the process of improving the selection of an appropriate donor that balances the shortage of needed allografts with an approach that mitigates the risk of donor-transmitted infection to the recipient. Important advances focused on improving donor screening diagnostics, using previously excluded high-risk donors, and individualizing the selection of allografts to recipients based on their prior infection history are serving to increase the donor pool and improve outcomes after transplant. This article serves to review the relevant literature surrounding this topic and to provide a suggested approach to the selection of an appropriate solid organ transplant donor. | Christopher S Kovacs Jr Christine E Koval David van Duin Amanda Guedes de Morais Blanca E Gonzalez Robin K Avery Steven D Mawhorter Kyle D Brizendine Eric D Cober Cyndee Miranda Rabin K Shrestha Lucileia Teixeira Sherif B Mossad | 2014 | World Journal of Transplantation2014，4，2： | 7 |
| 3 | Multiscale computational understanding and growth of 2D materials:a review显示文摘The successful discovery and isolation of graphene in 2004,and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional(2D)materials that explore their growth,new atomic-scale physics,and potential device applications.This review aims to provide an overview of theoretical,computational,and machine learning methods and tools at multiple length and time scales,and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. | Kasra Momeni Yanzhou Ji Yuanxi Wang Shiddartha Paul Sara Neshani Dundar E.Yilmaz Yun Kyung Shin Difan Zhang Jin-Wu Jiang Harold S.Park Susan Sinnott Adri van Duin Vincent Crespi Long-Qing Chen | 2020 | npj Computational Materials2020，，1： | 4 |
| 4 | Support Vector Data Description显示文摘 | David M.J. Tax Robert P.W. Duin | 2004 | Machine Learning2004，，1： | 4 |
| 5 | Automated bolting and meshing on a continuous miner for roadway development显示文摘Automated installation of primary roof support material can potentially increase productivity and operator safety in the roadway development process within underground coal mining. Although the broader manufacturing sector has benefited from automation, several challenges exist within the Australian underground coal industry which makes it difficult to fully exploit these technologies. At the University of Wollongong a series of reprogrammable electromechanical manipulators have been designed to overcome these challenges and automatically handle the installation of roof and rib containment consumables on a continuous miner. The automated manipulation removes personnel from hazards in the immediate face area, particularly those associated with working in a confined and unstable working environment in close proximity to rotating and moving equipment. In a series of above ground trials the automated system was successfully demonstrated without human intervention and proven to be capable of achieving cycle times at a rate of 10 m per operating hour, consistent with that required to support high capacity longwall mines. The trials also identified a number of refinements which could further improve both cycle times and system reliability when considering the technology for underground use. The results have concluded that conventional manual handling practices on a continuous miner can be eliminated, and that the prototypes have significantly reduced the technical risk in proceeding to a full underground trial. | van Duin Stephen Meers Luke Donnelly Peter Oxley Ian | 2013 | International Journal of Mining Science and Technology2013，23，1： | 4 |
| 6 | A numerical model of gas-fluidized beds显示文摘 | Kuipers J A M Van Duin K J Van Beckum F P H | 1992 | Chem Eng Sci1992，47，5： | 4 |
| 7 | 初始碳烟颗粒形成的反应分子动力学模拟显示文摘本文采用ReaxFF反应分子动力学模拟的方法研究了温度对PAH生成初始碳烟颗粒的路径的影响。低温时(400 K),PAH单体分子通过物理成核的方式形成初始碳烟颗粒。中等温度时(1600 K),PAH只能形成二聚物或三聚物,无法发生从气相单体到固相碳烟颗粒的转变。当温度升高到2500 K,PAH通过化学成核形成碳烟颗粒,PAH分子首先分解形成碳链分子,碳链分子相互链接进一步形成富勒烯结构的碳烟颗粒。 | 毛倩 罗开红 van Duin Adri C.T. | 2017 | 工程热物理学报2017，38，5： | 2 |
| 8 | Increased Rate of Spontaneous Bacterial Peritonitis Among Cirrhotic Patients Receiving Pharmacologic Acid Suppression显示文摘 | Gati A. Goel Abhishek Deshpande Rocio Lopez Geraldine S. Hall David van Duin William D. Carey | 2012 | Clinical Gastroenterology and Hepatology2012，，4： | 2 |
| 9 | Support vector domain description显示文摘 | David M.J Tax Robert P.W Duin | 1999 | Pattern Recognition Letters1999，，11： | 2 |
| 10 | Factors relevant in bacterial pyrroloquinoline quinone production显示文摘 | van Kleef M A G Duine J A | 1989 | Applied and Environmental Microbiology1989，55，5： | 2 |
| 11 | Seasonal and spatial variation in the occurrence of vesicular - arbuscular (VA) mycorrkiza in salt marsh plants 显示文摘 | Van Duin WE Rozema J Ernst WHO | 1989 | Agriculture Ecosystems and Environment1989，29，： | 1 |
| 12 | Analysis of human papillomavirus type 16 E6 variants in relation to p53 codon 72 polymorphism genotypes in cervical carcinogenesis 显示文摘 | van Duin M Snijders PJ Vossen MT | 2000 | J Gen Virol2000，81，： | 1 |
| 13 | On Combining Classifiers 显示文摘 | Kittler J Hatef M Duin R | 1998 | IEEE Transactions on Pattern Analysis and Machine In- telligence1998，20，3： | 1 |
| 14 | Support vector data description显示文摘 | TAX D M J DUIN R P W | 2004 | Machine Learning2004，54，1： | 1 |
| 15 | Muhiclass linear dimension reduction by weighted pairwise fisher criteria 显示文摘 | Loog M Duin R P W Haeb-umbach R | 2001 | IEEE Trans on Pattern Analysis and Machine Intelligence2001，23，7： | 1 |
| 16 | Multiclass linear dimension reduction by weighted Pairwise Fisher criteria显示文摘 | Long M Duin R P W Haeb- Umbach R | 2001 | IEEE Transactions on Pattern Analysis and Machine Intelligence2001，23，7： | 1 |
| 17 | Statistical Pattern Recognition: A Review显示文摘 | Jain A K Duin R P W Mao J C | 2000 | IEEE Transactions on Pattern Analysis and Machine Intelligence2000，22，1： | 1 |
| 18 | Carbapenem-resistant Enterobacteriaceae: a review of treatment and outcomes显示文摘 | van Duin D Kaye K S Neuner E A | 2013 | DiangMicrobiollnfectDis2013，75，2： | 1 |
| 19 | Support Vector Data Description显示文摘 | Tax D Duin R | 2004 | Machine Learning2004，54，1： | 1 |
| 20 | Kinetic and spectral studies on the redox forms of methanol dehydrogenase from Hyphomicrobium X显示文摘 | FRANK J JR DIjKSTRA M DUINE JA | 1988 | Eur J Biochem1988，174，2： | 1 |
您所在的机构暂未开通此部分的功能，请联系管理员