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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 | Factors associated with time to laparoscopic cholecystectomy for acute cholecystitis显示文摘AIM: To determine patient and process of care factors associated with performance of timely laparoscopic cholecystectomy for acute cholecystitis. METHODS: A retrospective medical record review of 88 consecutive patients with acute cholecystitis was conducted. Data collected included demographic data, co-morbidities, symptoms and physical findings at presentation, laboratory and radiological investigations, length of stay, complications, and admission service (medical or surgical). Patients not undergoing cholecystectomy during this hospitalization were excluded from analysis. Hierarchical generalized linear models were constructed to assess the association of pre-operative diagnostic procedures, presenting signs, and admitting service with time to surgery.RESULTS: Seventy cases met inclusion and exclusion criteria, among which 12 were admitted to the medical service and 58 to the surgical service. Mean ± SD time to surgery was 39.3 ± 43 h, with 87% of operations performed within 72 h of hospital arrival. In the adjusted models, longer time to surgery was associated with number of diagnostic studies and endoscopic retrograde cholangio-pancreatography (ERCP, P = 0.01) as well with admission to medical service without adjustment for ERCP (P < 0.05). Patients undergoing both magnetic resonance cholangiopancreatography (MRCP) and computed tomography (CT) scans experienced the longest waits for surgery. Patients admitted to the surgical versus medical service underwent surgery earlier (30.4 ± 34.9 vs 82.7 ± 55.1 h, P < 0.01), had less post-operative complications (12% vs 58%, P < 0.01), and shorter length of stay (4.3 ± 3.4 vs 8.1 ± 5.2 d, P < 0.01).CONCLUSION: Admission to the medical service and performance of numerous diagnostic procedures, ERCP, or MRCP combined with CT scan were associated with longer time to surgery. Expeditious performance of ERCP and MRCP and admission of medically stable patients with suspected cholecystitis to the surgical service to speed up time to surgery should be considered. | Chris N Daniak David Peretz Jonathan M Fine Yun Wang Alan K Meinke William B Hale | 2008 | World Journal of Gastroenterology2008，14，7： | 13 |
| 3 | 基于概率主成分分析的结构健康监测数据修复方法研究显示文摘结构健康监测愈来愈成为结构损伤演化行为研究的有效手段和运营安全保障的重要技术。在长期监测过程中,由于监测设备故障、供能中断、数据传输故障等诸多因素存在,监测数据缺失情况不可避免。修复缺失数据有助于保证监测数据的完整性和可靠性。引入了概率主成分分析方法对结构健康监测数据进行修复,该方法无需对完整数据进行训练,尤其适用于完整数据较少、多测点存在数据缺失的情况。概率主成分分析方法能估计修复数据的不确定性水平,给出相应的置信区间。武夷山旋转观众席结构的监测数据用来验证方法的有效性,并与传统主成分分析、多元线性回归法、K最近邻法和压缩传感方法四种数据修复方法对比。结果表明,概率主成分分析方法在不同缺失工况和不同缺失率下的修复效果均最佳。 | 马帜 罗尧治 万华平 YUN C B 沈雁彬 俞峰 | 2021 | 振动与冲击2021，40，21： | 6 |
| 4 | Rice monitoring and production estimation using multitemporal RADARSAT显示文摘 | Yun Shao Xiangtao Fan Hao Liu Jianhua Xiao S Ross B Brisco R Brown G Staples | 2001 | Remote Sensing of Environment2001，，3： | 3 |
| 5 | Biosorption of cadmium by various types of dried sludge: an equilibrium study and investigation of mechanisms显示文摘 | CHOI S B YUN Y S | 2006 | J Hazard Materi2006，138，2： | 1 |
| 6 | Sonochemistry in China显示文摘 | Ruo F Yun Z Y Guang B C | 1997 | Ultrasonics Sonochemistry1997，4，： | 1 |
| 7 | Phytotoxic and antimicrobial activity of volatile constituents of Artemisia princops var orientalis显示文摘 | Yun K W Kil B S Han D M | 1993 | J Chem Ecol1993，19，1： | 1 |
| 8 | Initial characteristics of Koi herpes virus and development of a polymerase chain reaction assay to detect the virus in Koi,Cyprinus carpio Koi显示文摘 | Gilad O Yun S Andree K B | 2002 | Dis Aqua Organ2002，48，： | 1 |
| 9 | Enantioselective Binding of S-and R-Ofloxacin to Various Synthetic Polynucleotides显示文摘 | Hwangbo H J Yun B H Cha J S | 2003 | European Journal of Pharmaceutical Sciences2003，18，2： | 1 |
| 10 | Trlterpenoid extractives in the outer bark of Betula lenta (black birch)显示文摘 | BARARA J W C MICHAEL D B YUN H | 1991 | Holzforschung1991，45，： | 1 |
| 11 | MSX1 Polymorphism Associated with Risk of Oral Cleft in Korea: Evidence from Case-Parent Trio and Case-Control Studies显示文摘 | Park J Yun Park B Kim HS | 2007 | Yonsei Medical Journal2007，48，1： | 1 |
| 12 | The antioxidant effects of genistein are associated with AMP-activated protein kinase activation and PTEN induction in prostate cancer cells显示文摘 | Park C E Yun H Lei E B | 2010 | Journal of Medicinal Food2010，13，4： | 1 |
| 13 | Arabidopsis mitogen - activated protein kinase kinases MKK1 and MKK2 have overlapping functions in defense signaling mediated by MEKK1, MPK4, and MKS1 显示文摘 | Qiu J L Zhou L Yun B W | 2008 | Plant Physiology2008，148，1： | 1 |
| 14 | Estimation of system-level ductility demands for multi-story structures显示文摘 | Lee D G Song J K Yun C B | 1997 | Engineering Structures1997，19，12： | 1 |
| 15 | Dictyoquinazols A,B,and C,new neuroprotective compounds from the mushroom Dictyophora indusiata显示文摘 | LEE I K YUN B S HAN G | 2002 | Journal of Natural Products2002，65，12： | 1 |
| 16 | 查看详情显示文摘 | Louis B Ocampo F Yun H S Twssonnier J P Pereira M M | | 0，，： | 1 |
| 17 | Barbarin as a new tyrosinase inhibitor from barbarea orthocerus显示文摘 | Yun J Lee S | 1999 | Planta Medica1999，65，7： | 1 |
| 18 | Down-regulation of the expression of rat inhibitor-of-apoptosis protein-1 and -3 during transforming growth factor-betal-mediated apoptosis in rat brain microglia显示文摘 | Jung B Kim MO Yun SJ | 2003 | Neuroreport2003，14，6： | 1 |
| 19 | 显示文摘 | Qin P Y Chen C X Yun Y B | 2006 | Desalination2006，188，： | 1 |
| 20 | Parameter Identification of Linear Structural Dynamic Systems显示文摘 | Lee C G Yun C B | 1991 | Computers and Structures1991，40，6： | 1 |
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