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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 | Landscape features and weather influence nest survival of a ground-nesting bird of conservation concern,the greater sage-grouse,in humanaltered environments显示文摘Introduction:Ground-nesting birds experience high levels of nest predation.However,birds can make selection decisions related to nest site location and characteristics that may result in physical,visual,and olfactory impediments to predators.Methods:We studied daily survival rate[DSR]of greater sage-grouse(Centrocercus urophasianus)from 2008 to 2010 in an area in Wyoming experiencing large-scale alterations to the landscape.We used generalized linear mixed models to model fixed and random effects,and a correlation within nesting attempts,individual birds,and years.Results:Predation of the nest was the most common source of nest failure(84.7%)followed by direct predation of the female(13.6%).Generally,landscape variables at the nest site(≤30 m)were more influential on DSR of nests than features at larger spatial scales.Percentage of shrub canopy cover at the nest site(15-m scale)and distances to natural gas wells and mesic areas had a positive relationship with DSR of nests,whereas distance to roads had a negative relationship with DSR of nests.When added to the vegetation model,maximum wind speed on the day of nest failure and a 1-day lag in precipitation(i.e.,precipitation the day before failure)improved model fit whereby both variables negatively influenced DSR of nests.Conclusions:Nest site characteristics that reduce visibility(i.e.,shrub canopy cover)have the potential to reduce depredation,whereas anthropogenic(i.e.,distance to wells)and mesic landscape features appear to facilitate depredation.Last,predators may be more efficient at locating nests under certain weather conditions(i.e.,high winds and moisture). | Stephen L Webb Chad V Olson Matthew R Dzialak Seth M Harju Jeffrey B Winstead Dusty Lockman | 2012 | Ecological Processes2012，1，1： | 2 |
| 3 | Ecological footprint time series of Austria, the Philippines, and South Korea for 1961–1999: comparing the conventional approach to an ‘actual land area’ approach显示文摘 | Mathis Wackernagel Chad Monfreda Karl-Heinz Erb Helmut Haberl Niels B Schulz | 2003 | Land Use Policy2003，，3： | 2 |
| 4 | Power requirements for pulp suspensions fluidization 显示文摘 | Chad P J B Richard J K | 1996 | Tappi1996，79，： | 1 |
| 5 | Ultra-thick lithography for advanced packaging and MEMS 显示文摘 | Chad B Rafiqul I Helge L | 2002 | Proceedings of SPIE2002，4690，： | 1 |
| 6 | Calculating national and global ecological footprint time series: resolving conceptual challenges显示文摘 | Mathis Wackernagela Chad Monfredaa Niels B S | 2004 | Land Use Policy2004，21，3： | 1 |
| 7 | Calculating national and global ecological footprint time series: resolving conceptual challenges显示文摘 | Mathis Wackernagel Chad Monfreda Niels B Schulz Karl-Heinz Erb Helmut Haberl Fridolin Krausmann | 2003 | Land Use Policy2003，，3： | 1 |
| 8 | Ecological footprint time series of Austria,the Philippines,and South Korea for 1961-1999:comparing the conventional approach to an 'actual land area' approach显示文摘 | Mathis W Chad M Karl H B Helmut H Niels N B Schulz B | 2004 | Land Use Policy2004，21，： | 1 |
| 9 | Antidumping and Retaliation Threats显示文摘 | BLONIGEN B A CHAD P B | 2003 | International Economies2003，，60： | 1 |
| 10 | Aerobic transformation of zinc into metal sulfide by photosynthetic microorganisms显示文摘 | Chad D Edwards Joseph C Beatty Jacqueline B R Loiselle | 2013 | Applied Microbiology and Biotechnology2013，97，8： | 1 |
| 11 | Flexural design of prestressed concrete beams using FRP tendons显示文摘 | CHAD R B CHARLES W D | 2001 | PCI Journal2001，46，2： | 1 |
| 12 | Effects of exercise and nutritional counseling in women with polycysfic ovary syndrome显示文摘 | Bruner B Chad K Chizen D | | 0，，： | 1 |
| 13 | Ecological footprint time series of Austria, the Philippines, and South Korea for 1961 -1999: Comparing the conventional approach to an' actual land area' approach 显示文摘 | Mathis W Chad M Karl H B | 2004 | Land Use Policy2004，21，： | 1 |
| 14 | Calculating national and global ecological footprint time series: Resolving conceptual challenges显示文摘 | Mathis W Chad M Niels B S | 2004 | Land Use Policy2004，21，： | 1 |
| 15 | Blobworld:Image segmentation using expectation-maximization and its application to image querying显示文摘 | CHAD C SERGE B HAYIT G | 2002 | IEEE Trans on Pattern Analysis and Machine Intelligence2002，24，8： | 1 |
| 16 | Surface-enhanced Raman scattering from individual Au nanoparticles and nanoparticle dimer Substrates显示文摘 | Chad E T Joseph B J Chris O | 2005 | Nano Lett2005，5，8： | 1 |
| 17 | Effects of petroleum resins on asphaltene aggregation and water-in-oil emulsion formation显示文摘 | P Matthew Spiecker Keith L Gawrys Chad B Trail | 2003 | Colloids and Surface- sA: Physicochem Eng Aspects2003，220，： | 1 |
| 18 | Calculating national and global ecological footprint time series: Resolving conceptual challenges 显示文摘 | M Wackernagel Chad Monfreda Niels B Schulz | 2004 | Land Use Policy2004，21，： | 1 |
| 19 | Geometry pa- rameterization method for multidiseiplinary applica- tions显示文摘 | Anderson W K Karman S L Chad B | 2009 | AIAA Journal2009，47，6： | 1 |
| 20 | Ecological footprint time series of Austria,the Philippines,and South Korea for 1961-1999:comparing the conventional approach to an 'actual land area' approach显示文摘 | Mathis W Chad M Karl H B | 2004 | Land Use Policy2004，，21： | 1 |
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