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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 | Features of extrahepatic metastasis after radiofrequency ablation for hepatocellular carcinoma显示文摘BACKGROUND Extrahepatic metastasis(EHM)of hepatocellular carcinoma(HCC)is associated with poor outcomes.However,the clinical features and risk factors of EHM of HCC after radiofrequency ablation(RFA)remain unclear.AIM To elucidate the characteristics and risk factors of EHM after RFA for HCC.METHODS From January 2008 to December 2017,we retrospectively enrolled 661 patients who underwent RFA as first-line treatment for HCC at 2 tertiary hospitals.The inclusion criteria were age≥18 years,a diagnosis of HCC,and treatment-naivety.Abdominal computed tomography(CT)or magnetic resonance imaging(MRI)and alpha-fetoprotein measurements were routinely performed at 1 mo after RFA and followed-up at intervals of 3-6 mo.Univariate analyses were performed using the chi-squared test or Student’s t-test,and univariate and multivariate analyses were performed via logistic regression,as appropriate.RESULTS EHM was diagnosed in 44 patients(6.7%)during a median follow-up period of 1204 days.The 10-year cumulative rate of HCC recurrence and EHM was 92.7%and 33.7%,respectively.Initial recurrence was most often intrahepatic,and the rate of extrahepatic recurrence at initial recurrence was only 1.2%.The median time to the diagnosis of EHM was 2.68 years,and 68.2%of patients developed EHM within 2 years of the first recurrence,regardless of recurrence-free survival and 75.0%of patients developed EHM within 5 years after first recurrence.EHM was mostly diagnosed via abdominal CT/MRI in 33(75.0%)and 38 of 44 patients(86.4%)with EHM had either positive abdominal CT scan results or serum AFP level elevation.In multivariate analysis,recurrence-free survival<2 years,ablation zone/tumor size<2,and alpha-fetoprotein level>400 IU/mL were associated with a high EHM risk.CONCLUSION EHM occurs following multiple intrahepatic recurrences after RFA and combined contrast-enhanced abdominal CT and serum AFP were useful for surveillance.Patients especially with high-risk factors require close follow-up for EHM. | Jae H Yoon Young J Goo Chae-Jun Lim Sung K Choi Sung B Cho Sang S Shin Chung H Jun | 2020 | World Journal of Gastroenterology2020，26，32： | 3 |
| 3 | An anti-apoptotic protein human survivin is a direct inhibitor of Caspase-3 and-7显示文摘 | Sung B J Cho YS Kim H J Ha NC Hwang JI | 2001 | Biochenistry2001，40，4： | 1 |
| 4 | Characterization of a MENI ortholog from Drosophila melanogaster显示文摘 | Guru S C Prasad N B Shin E J | 2001 | Gene2001，263，： | 1 |
| 5 | Medullary thyroid carcinoma: comparison with papillary thyroid carcinoma and application of current sonographic cdteria显示文摘 | Lee S Shin J H Han B K | 2010 | AJR Am J Roentgenol2010，194，4： | 1 |
| 6 | Synthesis, characterization and liquid-crystal-aligning properties of novel aromatic polypyromellitimides bearing (n-alkyloxy)biphenyloxy side chains显示文摘 | Lee S B Shin G J Chi J H | 2006 | Polymer2006，47，19： | 1 |
| 7 | Pediatric pineal tumors: need for a drect surgical approach and compilcations of the occiptal transtentorial approch显示文摘 | SHIN H J CHO B K JUNG H W | 1998 | Childs Nerv Syst1998，14，： | 1 |
| 8 | A particle swarm optimization for economic dispatch with nonsmooth cost functions 显示文摘 | J B Park K S Lee J R Shin | 2005 | IEEE Transactions on Power Systems2005，20，1： | 1 |
| 9 | Modified Hodge and EDTA-disk synergy tests to screen metallo-beta-lactamase-producing strains of Pseudomonas and Acinetobacter species显示文摘 | Lee K Y·Chong H·B·Shin Y·A·Kim D·Yong and J·H·Yum | 2001 | Clin Microbiol Infect2001，7，： | 1 |
| 10 | Anthocyanin content in rice is related to expression levels of anthocyanin biosynthetic genes显示文摘 | Kim B G Kim J H Min S Y Shin K H Kim J H Kim H Y Ryu S N Ahn J H | 2007 | J Plant Biol2007，50，2： | 1 |
| 11 | 查看详情显示文摘 | (e) Kim D C Lee Y R Yang B -S Shin K J Kim D J Chung B Y Yoo K H | | 0，，： | 1 |
| 12 | Effective overhead hoisttransport dispatching based on the Hungarian algorithm for alarge semiconductor FAB 显示文摘 | Kim B I Shin J Jeong S | 2009 | International Journal ofProduction Research2009，47，10： | 1 |
| 13 | Simulation of deformation twins and deformation texture in an AZ31 Mg alloy under uniaxial compression 显示文摘 | CHOI S H SHIN E J SEONG B S | 2007 | Acta Materialia2007，55，12： | 1 |
| 14 | Partition Property of 5-Nitrothiopyrimidine Nucleside显示文摘 | LEE B H SHIN J H LIMMK | 1997 | Bull Korean Chem Soc1997，18，7： | 1 |
| 15 | Mobilized CD34^+ cells as a biomarker candidate for the efficacy of combined maximal tolerance dose and continuous infusional chemotherapy and G CSF surge in gastric cancer显示文摘 | Shin S J Jeung H C Ahn J B et al | 2008 | Cancer Lett2008，270，2： | 1 |
| 16 | Mid-infrared emissions and multiphonon relaxation in Dy^3+-doped chalcohalide glasses显示文摘 | SHIN Y B HEO J | 1999 | J Non-Cryst Solids1999，253，： | 1 |
| 17 | An anti-apoptotic protein human survivin is a direct inhibitor of caspase-3 and caspase-7显示文摘 | Shin S Sung B J Cho YS | 2001 | Biochemistry2001，40，： | 1 |
| 18 | Colorless Operation of WDM-PON Employing Uncooled Spectrum-sliced Reflective Semiconductor Optical Amplifiers显示文摘 | PARK S B JUNG D K SHIN D J | | IEEE Photonics Technology Letters0，19，4： | 1 |
| 19 | Loss recovery scheme for TCP using MAC MIB over wireless access networks 显示文摘 | SHIN K KIM J CHOI S B | 2011 | IEEE Communications Letters2011，15，10： | 1 |
| 20 | An anti-apoptotic protein human survivin is a direct inhibitor of caspcase-3 and caspcase-7 显示文摘 | Shin S Sung B J Cho Y S | 2001 | Biochemistry2001，40，4： | 1 |
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