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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 | Sentinel-lymph-node resection compared with conventional axillary-lymph-node dissection in clinically node-negative patients with breast cancer: overall survival findings from the NSABP B-32 randomised phase 3 trial显示文摘 | David N Krag Stewart J Anderson Thomas B Julian Ann M Brown Seth P Harlow Joseph P Costantino Takamaru Ashikaga Donald L Weaver Eleftherios P Mamounas Lynne M Jalovec Thomas G Frazier R Dirk Noyes André Robidoux Hugh MC Scarth Norman Wolmark | 2010 | Lancet Oncology2010，，10： | 3 |
| 3 | Meeting report:a hard look at the state of enamel research显示文摘The Encouraging Novel Amelogenesis Models and Ex vivo cell Lines(ENAMEL) Development workshop was held on 23 June 2017 at the Bethesda headquarters of the National Institute of Dental and Craniofacial Research(NIDCR). Discussion topics included model organisms, stem cells/cell lines, and tissues/3 D cell culture/organoids. Scientists from a number of disciplines,representing institutions from across the United States, gathered to discuss advances in our understanding of enamel, as well as future directions for the field. | ophir d klein olivier duverger wendy shaw rodrigo s lacruz derk joester janet moradian-oldak megan k pugach j timothy wright sarah e millar ashok b kulkarni john d bartlett thomas gh diekwisch pamela den besten james p simmer | 2017 | International Journal of Oral Science2017，9，4： | 3 |
| 4 | Technical outcomes of sentinel-lymph-node resection and conventional axillary-lymph-node dissection in patients with clinically node-negative breast cancer: results from the NSABP B-32 randomised phase III trial显示文摘 | David N Krag Stewart J Anderson Thomas B Julian Ann M Brown Seth P Harlow Takamaru Ashikaga Donald L Weaver Barbara J Miller Lynne M Jalovec Thomas G Frazier R Dirk Noyes André Robidoux Hugh MC Scarth Denise M Mammolito David R McCready Eleftherios P Mamo | 2007 | Lancet Oncology2007，，10： | 2 |
| 5 | Mikhael One Dimensional Comparison of Wiener Filtering and Richardson - Lucy Methods for Sectioned Restoration of Space-Variant Digital Images 显示文摘 | Thomas P Costello Wasfy B | 2002 | IEEE Transactions On Circuits And Systems-I: Fundamental Theory And Applications2002，49，4： | 1 |
| 6 | Shoot Tip Culture in Mango: Influence of Medium, Genotype, Explant Factors, Season and Decontamination Treatments on Phenolic Exudation, Explant Survival and Axenic Culture Establishment 显示文摘 | Thomas P Ravindra M B | 1997 | Journal of Horticultural Science1997，72，5： | 1 |
| 7 | Involvement of preexisting lipid hydroperoxides in Cu(2+)-stimulated oxidation of low-density lipoprotein显示文摘 | THOMAS J P KALYANARAMAN B GIROTTI A W | 1994 | Arch Biochem Biophys1994，315，2： | 1 |
| 8 | Role of mycoplasma genitalium and ureaplasma urealyticum in acute and chronic nongonococcal urethritis显示文摘 | Horner P Thomas B Gilroy CB | 2001 | Clin Infect Dis2001，32，7： | 1 |
| 9 | Gold and trace element zonation in pyrite using a laser imaging technique: Implications for the timing of gold in orogenic and Carlin- style sediment- hosted deposits 显示文摘 | R R Large L Danyushevsky C Hollit V Maslennikov S Meffer S Gilbert S Bull R Scott P Emsbo H Thomas B Singh J Foster | 2009 | Economic Geology2009，104，5： | 1 |
| 10 | Invasive Pneumococcal Disease in Children 5 Years After Conjugate Vaccine Introduction - Eight States, 1998-2005显示文摘 | Reingold A Hadler J Farley M M Harrison L Lynfield R Lexau C Bennett N Thomas A Craig A S Smith P J Beall B Whitney C G Moore M Pilishvili T | 2008 | MMWR Morbidity and Mortality Weekly Report2008，，6： | 1 |
| 11 | Perceived stress, intemal resources,and social support as determinants of mental health among young adults显示文摘 | Patrick A B Chamot E Thomas V P | 2004 | Quality Life Res2004，13，6： | 1 |
| 12 | Protective effects of trilinolein cardiac function by use of Panax notoginseng and immediate total eschar excision in one operation显示文摘 | Chan P Thomas GN Tromlinson B | 1999 | Burns1999，25，1： | 1 |
| 13 | Effect of pruning or re- moval of in vitro formed roots on ex vitro root regenera- tion and growth in micropropagated grapes 显示文摘 | THOMAS P RAVINDRA M B | 1997 | Plant Cell Tissue and Organ Culture1997，51，3： | 1 |
| 14 | Gaussian random number generators显示文摘 | Thomas D B Luk W Leong P H W etal | 2007 | ACM Computing Surveys2007，39，4： | 1 |
| 15 | Structural mechanism for STI571 inhibition of Abelson tyrosine kinase显示文摘 | Thomas S William B Patricia P | 2000 | Science2000，289，15： | 1 |
| 16 | Infectious bursal disease virus capsid protein VP3 interacts with VP1, the RNA-dependent RNA polymerase, and with viral double-stranded RNA显示文摘 | TACKEN M G PEETER B P THOMAS A A | 2002 | J Virol2002，77，11： | 1 |
| 17 | Poly ( amidoamine ) Dendrimer-Based Multifunctional Engineered Nanodevice for Cancer Therapy 显示文摘 | Majoros I J Thomas T P Mehta C B | 2005 | Journal of Medicinal Chemistry2005，48，： | 1 |
| 18 | Tackling antibiotic resistance显示文摘 | Bush K Courvalin P Dantas G Davies J Eisenstein B Huovinen P Jacoby GA Kishony R Kreiswirth BN Kutter E Lerner SA Levy S Lewis K Lomovskaya O Miller JH Mobashery S Piddock LJ Projan S Thomas CM Tomasz A Tulkens PM Walsh TR Watson JD Witkowski J Witte W Wr | | 0，，： | 1 |
| 19 | Modeling chloride diffu- sion in concrete:effect of fly ash and slag显示文摘 | THOMAS M D A BAMFORTH P B | 1999 | Cement and Con- crete Research1999，29，4： | 1 |
| 20 | Modeling chloride diffusion in concrete effect of fly ash and slag 显示文摘 | Thomas M D A and Bamforth P B | 1999 | Cement and Concrete Research1999，，29： | 1 |
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