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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 | Tumor size as a prognostic factor in patients with advanced gastric cancer in the lower third of the stomach显示文摘AIM: To explore the impact of tumor size on outcomes in patients with advanced gastric cancer in the lower third of the stomach. METHODS: We retrospectively analyzed the clinical records of 430 patients with advanced gastric cancer in the lower third of the stomach who underwent distal subtotal gastrectomy and D2 lymphadenectomy in our hospital from January 1998 to June 2004. Receiver-operating characteristic (ROC) curve analysis was used to determine the appropriate cutoff value for tumor size, which was measured as maximum tumor diameter. Based on this cutoff value, patients were divided into two groups: those with large-sized tumors (LSTs) and those with small-sized tumors (SSTs). The correlations between other clinicopathologic factors and tumor size were investigated, and the 5-year overall survival (OS) rate was compared between the two groups. Potential prognostic factors were evaluated by univariate KaplanMeier survival analysis and multivariate Cox's propor-tional hazard model analysis. The 5-year OS rates in the two groups were compared according to pT stage and pN stage. RESULTS: The 5-year OS rate in the 430 patients with advanced gastric cancer in the lower third of the stomach was 53.7%. The mean ± SD tumor size was 4.9 ± 1.9 cm, and the median tumor size was 5.0 cm. ROC analysis indicated that the sensitivity and specificity results for the appropriate tumor size cutoff value of 4.8 cm were 80.0% and 68.2%, respectively (AUC=0.795, 95%CI: 0.751-0.839, P=0.000). Using this cutoff value, 222 patients (51.6%) had LSTs (tumor size ≥ 4.8 cm) and 208 (48.4%) had SSTs (tumor size<4.8 cm). Tumor size was significantly correlated with histological type (P=0.039), Borrmann type (P=0.000), depth of tumor invasion (P=0.000), lymph node metastasis (P=0.000), tumor-nodes metastasis stage (P=0.000), mean number of metastatic lymph nodes (P=0.000) and metastatic lymph node ratio (P=0.000). Patients with LSTs had a significantly lower 5-year OS rate than those with SSTs (37.1% vs 63.3%, P=0.000). Univariate analysis showed that depth of tumor invasion (c 2=69.581, P=0.000), lymph node metastasis (c 2=138.815, P=0.000), tumor size (c 2=78.184, P=0.000) and metastatic lymph node ratio (c 2=139.034, P=0.000) were significantly associated with 5-year OS rate. Multivariate analysis revealed that depth of tumor invasion (P=0.000), lymph node metastasis (P=0.019) and tumor size (P=0.000) were independent prognostic factors. Gastric cancers were divided into 12 subgroups: pT2N0; pT2N1; pT2N2; pT2N3; pT3N0; pT3N1; pT3N2; pT3N3; pT4aN0; pT4aN1; pT4aN2; and pT4aN3. In patients with pT2-3N3 stage tumors and patients with pT4a stage tumors, 5-year OS rates were significantly lower for LSTs than for SSTs (P<0.05 each), but there were no significant differences in the 5-year OS rates in LST and SST patients with pT23N0-2 stage tumors (P > 0.05). CONCLUSION: Using a tumor size cutoff value of 4.8cm, tumor size is a prognostic factor in patients with pN3 stage or pT4a stage advanced gastric cancer located in the lower third of the stomach. | Hong-Mei Wang, Chang-Ming Huang, Chao-Hui Zheng, Ping Li, Jian-Wei Xie, Jia-Bin Wang, Jian-Xian Lin, Jun Lu, Department of Gastric Surgery, Affiliated Union Hospital of Fujian Medical University, Fuzhou 350001, Fujian Province, China Author contributions: Wang HM and Huang CM conceived of the study, analyzed the data, and drafted the manuscript Zheng CH, Li P and Xie JW helped revise the manuscript critically for important intellectual content Wang JB, Lin JX and Lu J helped collect data and design the study and all authors read and approved the final manuscript. | 2012 | World Journal of Gastroenterology2012，18，38： | 15 |
| 3 | Hydrous ruthenium oxides as an electrode material for electrochemical capacitors显示文摘 | ZHENG J P CYGAN P J JOW T R | 1995 | J Electrochem Soc1995，142，8： | 2 |
| 4 | 卒中介入治疗培训指南:国际多学会共识文件显示文摘1背景
缺血性卒中是全球人口死亡和残疾的首要原因。很多急性大血管闭塞(emergent large vesselocclusion,ELVO)患者都会遗留长期残疾。事实上,这些颅内大动脉闭塞经常会导致大面积脑损伤,进而造成患者死亡或严重致残。 | Lavine SD Cockroft K Hoh B Bambakidis N Khalessi AA Woo H Riina H Siddiqui A Hirsch JA Chong W Rice H Wenderoth J Mitchell P Coulthard A Signh TJ Phatorous C Khangure M Klurfan P ter Brugge K Iancu D Gunnarsson T Pongpech S Rodesch G Soderman M Taylor A Krings T Orbach D Picard L Suh DC Zheng HQ Jansen O Muto M Szikora I Pierot L Brouwer P Gralla J Renowden S Andersson T Fiehler J Turjman F White P Januel AC Spelle L Kulcsar Z Chapot R Biondi A Dima S Taschner C Szajner M Krajina A Sakai N Matsumaru Y Yoshknura S Ezura M Fujinaka T Iihara K Ishii A Higashi T Hirohata M Hyodo A Ito Y Kawanishi M Kiyosue H Kobayashi E Kobayashi S Kuwayama N Matsumoto Y Miyachi S Murayama Y Nagata I Nakahara I Nemoto S Niimi Y Oishi H Satomi J Satow T Sugiu K Tanaka M Terada T Yamagami H Diaz O Lylyk P Jayaraman MV Patsalides A Gandhi CD Lee SK Abruzzo T Albani B Ansari SA Arthur AS Baxter BW Bulsara KR Chen M Almandoz JE Fraser JF Heck DV Hetts SW Hussain MS Klucznik RP Leslie-Mawzi TM Mack WJ McTaggart RA Meyers PM Mocco J Prestigiacomo CA Pride GL Rasmussen PA Starke RM Sunenshine PJ Tarr RW Frei DF Pabo M Nogueira RG Zaidat OO Jovin T Linfante I Yavagal D Liebeskind D Novakovic R Pongpech S 许岩 孙瑞 郭芮兵 | 2017 | 国际脑血管病杂志2017，25，5： | 2 |
| 5 | Association between high-sensitivity cardiac troponin T and N-terminal pro-brain natriuretic peptide in a community based population显示文摘 | Xu RY Ye P Luo LM Sheng L Wu HM Xiao WK Zheng J Wang F Xiao TH | 2014 | Chinese Medical Journal2014，，4： | 2 |
| 6 | Volatile flavor constituents in roasted pork of mini-pig显示文摘 | XIE J C SUN B G ZHENG F P | 2008 | Food Chemistry2008，109，： | 1 |
| 7 | Vascular endothelial growth factor(VEGF) expression during arterial repair in the pig显示文摘 | Wysocki S J Zheng M H Smith A Norman P E | 1998 | Eur J Vasc Endovasc Surg1998，15，3： | 1 |
| 8 | Study on ibuprofen/ montmorillonite intercalation composites as drug release system 显示文摘 | Zheng J P Luan L Wang H Y | 2007 | Applied Clay Science2007，36，4： | 1 |
| 9 | Studies on 6,6￠-di-substituted Effects of the dpq in2+ with DFT method显示文摘 | ZHENG K C WANG J P PENG W L | 2001 | J Phys Chem A2001，105，10： | 1 |
| 10 | Estimation of wrist angle from sonomyography using support vector machine and artificial neural network models显示文摘 | Xie H B Zheng Y P Guo J Y | 2009 | Med Eng Phys2009，31，3： | 1 |
| 11 | Unique immunogenicity of hepatitis B virus DNA vaccine presented by live-attenuated Salmonella typhimurium显示文摘 | Woo P C Wong L P Zheng B J | 2001 | Vaccine2001，19，： | 1 |
| 12 | Trace Elemental and PGE Geochemical Constraints of Mesozoic and Cenozoic Peridotitic Xenoliths on Lithospheric Evolution of the North China Craton显示文摘 | Zheng J P Sun M Zhou M F | 2005 | Geochimica et Cosmoehimica Acta2005，69，13： | 1 |
| 13 | Two unprecedented 3-connected three-dimensional networks of copper(I) tri- azolates:in situ formation of ligands by cyeloaddition of nitriles and ammonia显示文摘 | ZHANG J P ZHENG S L HUANG X C | 2004 | Angew Chem Int Ed2004，43，2： | 1 |
| 14 | Evaluation of an elevated non-ionic surfactant critical micelle concentration in a soil/aqueous system显示文摘 | Zheng Z Obbard J P 2002 | 2002 | Water Res2002，36，： | 1 |
| 15 | Electrochemical in- vestigation of the surface-modifying roles of guanidine carbonate in chemical mechanical planarization of tantalum 显示文摘 | ROCK S E CRAIN D J ZHENG J P | 2011 | Materials Chemistry and Physics2011，129，3： | 1 |
| 16 | Prevalence and clinical characteristics of glaucoma in adult Chi- nese:a population-based study in Liwan District, Guangzhou 显示文摘 | He M Foster P J Ge J Huang W Zheng Y Friedman DS | 2005 | Invest Ophthalmol Vis Sci2005，47，7： | 1 |
| 17 | Effects of self-care, self- efficacy, social support on glycemic control in adults with type 2 diabetes显示文摘 | Gao J Wang J Zheng P | 2013 | BMC2013，，14： | 1 |
| 18 | The TIL commissioning and performance显示文摘 | X Zhang W Zheng X Wei F Jing Z Sui K Zheng Q Xu X Yuan X Jiang L Yang P Ma M Li J Wang D Hu S He F Li Z Peng B Feng H Zhou L Guo X Li X Zhang J Su Q Zhu H Yu R Zhao C Ma H He D Fan W Zhang | 2008 | Journal of Physics: Conference Series2008，，3： | 1 |
| 19 | The limitations of energy density for electrochemical capacitors显示文摘 | ZHENG J P HUANG J JOW T R | 1997 | Journal of Electrochemical Society1997，144，6： | 1 |
| 20 | Widespread Archean basement beneath the Yangtze eraton 显示文摘 | ZHENG J P GRIFFIN W L O' REILLY S Y | 2006 | Geology2006，7，： | 1 |
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