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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 | Dimerization of substrate adaptors can facilitate cullin-mediated ubiquitylation of proteins by a 'tethering' mechanism : a two-site interaction model for the Nrf2-Keapl complex 显示文摘 | McMahon M Thomas N Itoh K ct al | 2006 | J Biol Chem2006，281，24： | 1 |
| 3 | Cerebral blood flow pattern of treatment responsiveness in major depression 显示文摘 | Thomas P Vaiva G Maron M ct al | 2009 | European Neuropsychopharmacology2009，5，3： | 1 |
| 4 | Accuracy of on-call resi- dent interpretation of CT angiography for intracranial ancurysm in subarachnoid hemorrhage 显示文摘 | Hochbcrg AR Rojas R Thomas AT ct al | 2011 | AJR Am J Roentgcnol2011，197，6： | 1 |
| 5 | Luteal function in ectopic pregnancy显示文摘 | Hubinont CT Thomas C Schwers JF | | 0，，： | 1 |
| 6 | How do cytotoxic lympho- cytes kill their targets 显示文摘 | Shresta S Pham CT Thomas DA | 1998 | Curr Opin lmmunol1998，10，5： | 1 |
| 7 | Tissue factor in cardiovascular diseases:molecular mechanisms and clinical implications显示文摘 | Jan S Thomas FL Felix CT | 2006 | Circulation2006，113，： | 1 |
| 8 | The dual function eytokine 1L- 33 interacts with the transcription factor NF-kappaB to dampen NF-kappaB-stimulated gene transcription 显示文摘 | Ali S Mohs A Thomas M ct al | 2011 | Immunol2011，187，4： | 1 |
| 9 | LuteaI function in ectopic pregnancy显示文摘 | Hubinont CT Thomas C Sctlwem JF et at | 1987 | Am J Obatet Gynecol1987，156，： | 1 |
| 10 | Phenotype and functions of natural killer cells in critically-ill septic patients 显示文摘 | Forel JM Chiche L Thomas G ct al | 2012 | PLoS One2012，7，50： | 1 |
| 11 | Male circumcision and penile cancer: a systematic review and meta-analysis显示文摘 | Larke N L Thomas S L dos Santos Silva I ct al | 2011 | Cancer Causes & Control2011，22，8： | 1 |
| 12 | Image-guided thermal ablation of tumors increases the plasma level of interleukin-6and interleukin-10显示文摘 | Erinjeri JP Thomas CT Samoilia A | 2013 | J Vasc Interv Radiol2013，24，8： | 1 |
| 13 | Bone progenitor cell deficits andthe age-associated decline in bone repair capacity显示文摘 | Quarto R Thomas D Liang CT | 1995 | Calcif TissueInt1995，56，2： | 1 |
| 14 | Surgical treatment of intertrochanterie hip fractures using a sliding hip screw显示文摘 | Richard FK Thomas JE David CT | 2005 | Journal of orthopaedic trauma2005，19，： | 1 |
| 15 | The accuracy of magnetic resonance imaging in diagnosing chronic posterior cruciate ligament injury显示文摘 | Servant CT Ramos JP Thomas NP | 2004 | Knee2004，11，4： | 1 |
| 16 | Experiments on Buoyant Diffusion Flames 显示文摘 | Thomas PH Webster CT Raftery MM | 1961 | Combustion and Flame1961，5，1： | 1 |
| 17 | Impact of hcrpos zoster and post-herpetic nouralgia on patients, quality of life:a pationt-rcportcd outcomes survey显示文摘 | Thomas Weinke Alexander Edte Sonja Schmitt ct al | 2010 | Public Health2010，18，： | 1 |
| 18 | Ef{ects of genistein and structurally related phytoestrogens on cell cycle ki- netics and apoptosis in MT)A-MB-468 human breast cancer cells 显示文摘 | Balabhadrapathruni S Thomas T J Yurkow E J ct al | 2000 | Oncol Rep2000，7，1： | 1 |
| 19 | Decreased histone deacetylase 2 impairs Nrf2 activation by oxidative stress显示文摘 | Mercado N Thimmulappa R Thomas CM ct al | 2011 | Biochem Biophys Res Commun2011，406，2： | 1 |
| 20 | Block copolymer photonic gel for meehanochromic sensing显示文摘 | Chan E P Walsih J J Thomas E L ct al | 2011 | Adv Mater2011，23，40： | 1 |
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