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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 | Upper-gastrointestinal bleeding secondary to peptic ulcer disease:Incidence and outcomes显示文摘AIM:To evaluate the incidence,surgery,mortality,and readmission of upper gastrointestinal bleeding(UGIB)secondary to peptic ulcer disease(PUD).METHODS:Administrative databases identified all hospitalizations for UGIB secondary to PUD in Alberta,Canada from 2004 to 2010(n=7079)using the International Classification of Diseases Codes(ICD-10).A subset of the data was validated using endoscopy reports.Positive predictive value and sensitivity with 95%confidence intervals(CI)were calculated.Incidence of UGIB secondary to PUD was calculated.Logistic regression was used to evaluate surgery,in-hospital mortality,and 30-d readmission to hospital with recurrent UGIB secondary to PUD.Co-variants accounted for in our logistic regression model included:age,sex,area of residence(i.e.,urban vs rural),number of Charlson comorbidities,presence of perforated PUD,undergoing upper endoscopy,year of admission,and interventional radiological attempt at controlling bleeding.A subgroup analysis(n=6356)compared outcomes of patients with gastric ulcers to those with duodenal ulcers.Adjusted estimates are presented as odds ratios(OR)with95%CI.RESULTS:The positive predictive value and sensitivity of ICD-10 coding for UGIB secondary to PUD were85.2%(95%CI:80.2%-90.2%)and 77.1%(95%CI:69.1%-85.2%),respectively.The annual incidence between 2004 and 2010 ranged from 35.4 to 41.2 per100000.Overall risk of surgery,in-hospital mortality,and 30-d readmission to hospital for UGIB secondary to PUD were 4.3%,8.5%,and 4.7%,respectively.Interventional radiology to control bleeding was performed in 0.6%of patients and 76%of these patients avoided surgical intervention.Thirty-day readmission significantly increased from 3.1%in 2004 to 5.2%in 2010(OR=1.07;95%CI:1.01-1.14).Rural residents(OR rural vs urban:2.35;95%CI:1.83-3.01)and older individuals(OR≥65 vs<65:1.57;95%CI:1.21-2.04)were at higher odds of being readmitted to hospital.Patients with duodenal ulcers had higher odds of dying(OR=1.27;95%CI:1.05-1.53),requiring surgery(OR=1.73;95%CI:1.34-2.23),and being readmitted to hospital(OR=1.54;95%CI:1.19-1.99)when compared to gastric ulcers.CONCLUSION:UGIB secondary to PUD,particularly duodenal ulcers,was associated with significant morbidity and mortality.Early readmissions increased over time and occurred more commonly in rural areas. | Samuel Quan Alexandra Frolkis Kaylee Milne Natalie Molodecky Hong Yang Elijah Dixon Chad G Ball Robert P Myers Subrata Ghosh Robert Hilsden Sander Veldhuyzen van Zanten Gilaad G Kaplan | 2014 | World Journal of Gastroenterology2014，20，46： | 21 |
| 3 | Trade Defection and Trade Depression 显示文摘 | Bown Chad P Crowley Meredith A | 2005 | Federal Reserve Bank of Chicago Working Paper2005，，26： | 1 |
| 4 | Transgenic expression of the deoxynucleotide carrier cau- ses mitochondrial damage that is enhanced by NRTIs for AIDS 显示文摘 | William Lewis Chad P Haase Yoon K Miller | 2005 | Laboratory Investigation2005，85，8： | 1 |
| 5 | Power requirements for pulp suspensions fluidization 显示文摘 | Chad P J B Richard J K | 1996 | Tappi1996，79，： | 1 |
| 6 | Colorectal cancer screening practices in Saskatchewan: survey of family physicians显示文摘 | Deobald R Graham P Chad J | 2013 | Can Faro Physician2013，59，12： | 1 |
| 7 | How We Die: The Impact of Nonneurologic Organ Dysfunction after Severe Traumatic Brain Injury显示文摘 | Kemp Clinton D Johnson J Chad Riordan William P Cotton Bryan A | 2008 | The American Surgeon2008，，9： | 1 |
| 8 | A comparative evaluation of hexavalent chromium treatment in contaminated soil by calcium polysulfide and green-tea nanoscale zero-valent iron显示文摘 | MARIA C CHAD P J GEETA D | 2012 | Journal of Hazardous Materials2012，02，： | 1 |
| 9 | Antidumping and Retaliation Threats显示文摘 | BLONIGEN B A CHAD P B | 2003 | International Economies2003，，60： | 1 |
| 10 | Trade Dispute and the Implementation of Protection Under the GATF: An Empirical Assess- ment 显示文摘 | Bown Chad P | 2004 | Journal of International Economics2004，，62： | 1 |
| 11 | Update on antidepressant use during breastfeeding显示文摘 | CHAD L PUPCO A BOZZO P | 2013 | Can Fam Physician2013，59，6： | 1 |
| 12 | Atransmembrane accessory subunit that modulates kainate-typeglutamatereceptors显示文摘 | Zhang Wei Fannie St-Gelais Chad P Grabner | 2009 | Neuron2009，61，3： | 1 |
| 13 | Effects of petroleum resins on asphaltene aggregation and water-in-oil emulsion formation显示文摘 | P Matthew Spiecker Keith L Gawrys Chad B Trail | 2003 | Colloids and Surface- sA: Physicochem Eng Aspects2003，220，： | 1 |
| 14 | BCX-1812(RWJ-270201): Discovery of a novel, highly potent, orally active,and selective influenza neuraminidase inhibitor through struture-based drags disign显示文摘 | Babu : S Chad P Bantia S | 2000 | JMed Chem2000，43，19： | 1 |
| 15 | Calcium polysulfide treatment of Cr(VI)-contaminated soil显示文摘 | Maria Chrysochoou Daniel R Ferreira Chad P Johnston | 2010 | Journal of Hazardous Materials2010，179，13： | 1 |
| 16 | A decade with bis- muth-based electrodes in electroanalysis显示文摘 | Svancara I Chad P Samo B H | 2010 | Electroanalysis2010，22，13： | 1 |
| 17 | Use of fetal pulse oximetry among high-rlsk women in labor: a randomized clinical trial 显示文摘 | Chad K K Erin E C Suneet P C | 2005 | Am J Ohstet Gynecol2005，192，6： | 1 |
| 18 | Trade disputes and the implementation of protection under the GATT: an empirical assessment 显示文摘 | Bown Chad P | 2004 | Journal of International Economics2004，62，2： | 1 |
| 19 | Calcium polysulfide treat- ment of Cr( Ⅵ) -contaminated soil显示文摘 | Maria C Daniel 1L F Chad P J | 2010 | Journal of Hazard- ous Materials2010，179，： | 1 |
| 20 | Antidumping and retaliation threats 显示文摘 | Blonigen Bruce A Brown Chad P | 2003 | Journal of International Economics2003，60，2： | 1 |
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