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| 1 | Machine-learned interatomic potentials by active learning:amorphous and liquid hafnium dioxide显示文摘We propose an active learning scheme for automatically sampling a minimum number of uncorrelated configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the GAP model.We apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AIMD)protocol.Our results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a configuration that reaches the required energy fit tolerance.Further,molecular dynamics(MD)simulations performed using this active learned GAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via AIMD.The melt and amorphous X-ray structural factors generated from our simulation are in good agreement with experiment.In addition,the calculated diffusion constants are in good agreement with previous ab initio studies. | Ganesh Sivaraman Anand Narayanan Krishnamoorthy Matthias Baur Christian Holm Marius Stan Gábor Csányi Chris Benmore Álvaro Vázquez-Mayagoitia | 2020 | npj Computational Materials2020，，1： | 10 |
| 2 | Prospective evaluation of small bowel preparation with bisacodyl and sodium phosphate for capsule endoscopy显示文摘AIM: To determine the effect of Prepacol?, a com- bination of sodium phosphate and bisacodyl, on transit and quality of capsule endoscopy (CE). METHODS: Fivety two consecutive patients were included in this prospective study. CE was performed following a 12 h fasting period. Twenty six patients were randomized for additional preparation with Prepacol?. The quality of CE was assessed separately for the proximal and the distal small bowel by 3 experienced endoscopists on the basis of a graduation which was initially developed with 20 previous CE. RESULTS: Preparation with Prepacol? accelerated small bowel transit time (262 ± 55 min vs 287 ± 97 min), but had no effect on the quality of CE. Visibility was significantly reduced in the distal compared to the proximal small bowel. CONCLUSION: The significantly reduced visibility of CE in the distal small bowel allocates the need for a good preparation. Since Prepacol? has no beneficial effect on CE the modality of preparation and the ideal time of application remains unclear. Further standardized examinations are necessary to identify sufficient preparation procedures and to determine the impact of the volume of the preparation solution. | Andreas Franke Frank Hummel Phillip Knebel Christoph Antoni Ulrich Bcker Manfred V Singer Matthias Lhr | 2008 | World Journal of Gastroenterology2008，14，13： | 5 |
| 3 | Deepening trochleoplasty combined with balanced medial patellofemoral ligament reconstruction for an adequate graft tensioning显示文摘AIM To evaluate our modified deepening trochleoplasty com-bined with a balanced medial patellofemoral ligament(MPFL) reconstruction for soft tissue alignement. METHODS Thirty-three knees with with recurrent patellar dislocations and a trochlear dysplasia in 30 patients(m/f = 12/21, mean age 24 ± 9 years) underwent a combination of a modified deepening trochleoplasty and a balanced MPFL reconstruction for a medial soft tissue alignement. After a mean follow-up period of 29 ± 23 mo, patients' return to sports, possible complications as well as the clinical outcomes using the Kujala, International Knee Documentation Committee(IKDC) and Lysholm scoring were evaluated. Moreover, patients' satisfaction with the general outcome, the cosmetic outcome, the pre-and postoperative pain and a potential avoidance behaviour were assessed with additional standardized questionnaires which also included different visual analog scales. RESULTS There were no signs of a persistent instability. The Kujala score improved from a mean of 64 ± 16 points to 94 ± 9 points, the Lysholm score improved from a mean of 63 ± 17 to 95 ± 6 points and the IKDC score from 58 ± 11 to 85 ± 12 points, P < 0.0001, respectively. The assessment of pain using a visual analog scale showed a significant pain reduction from a mean of 4.8 ± 2.0 to 1.3 ± 3.4 points(P < 0.0001). Two of 26 cases(92%) who were engaged in regular physical activity before surgery did not return to full sporting activities. One patient felt that his sport was too risky for his knee and reported an ongoing avoidance behaviour. The other patient preferred to wait for surgery of her contralateral knee. Of the eight patients who were not engaged in sporting activities before surgery, three started regular sporting activities after surgery. In 31 of the 33 cases(94%), the patients were very satisfied with the clinical outcome of the surgery. Regarding the cosmetic results, no patients felt impaired in their self-confidence and in their clothing decisions. CONCLUSION Our technique shows a good clinical outcome in terms of the common scorings as well as in terms of pain, return to sports and patient satisfaction. | Lars V von Engelhardt Pia Weskamp Matthias Lahner Gunter Spahn Joerg Jerosch | 2017 | World Journal of Orthopedics2017，8，12： | 2 |
| 4 | Introducing a partitioning mechanism for PAHs into the community multiscale air quality modeling system and its application to simulating the transport of benzo (a) pyrene over Europe显示文摘 | Aulinger A Matthias V Quante M | 2007 | Journal of Applied Meteorology and Climatology2007，46，11： | 1 |
| 5 | Hydroxyethyl starch (130kD), but not crystalloid volume support, improves microcirculation during normotensive endotoxemia显示文摘 | Johannes NH Brigitte V Matthias WL | 2002 | Anestheaiology2002，97，： | 1 |
| 6 | Glutathione S-transferase and cytochrome-P-450 polymorphism as risk factors for squamous cell carcinoma of the larynx 显示文摘 | Jahnke V Matthias C Fryer A | 1996 | Am J Surg1996，172，6： | 1 |
| 7 | Polymorphism in cytchrome P450 CYP2D6, CYP1A1, CYP2E1 and glutathion S-transferase, GSTM1, GSTM3, GSTT1 and susceptibility to tobacco-related cancers:studies in upper areodigestive tract caneers显示文摘 | Matthias C Bockmiihl U Jahnke V | 1998 | Pharmacogeneties1998，8，： | 1 |
| 8 | Nitrogen deposition effects on subalpine grassland: The role of nutrient limitations and changes in mycorrhizal abundance显示文摘 | Verena B Seraina B Matthias V | 2012 | Acta Oecologica2012，45，： | 1 |
| 9 | UCP1 : the only pro- tein able to mediate adaptive non- shivering thermogenesis and metabol- ic inefficiency 显示文摘 | Nedergaard J Golozoubova V Matthias A | 2001 | Bioehim Biophys Acta2001，1504，1： | 1 |
| 10 | On the isolation of sitosterol-(6'-O-acyl )-β-D-glucopyranosides from Flacourtia indica and on unexpected formation of gels by the triacetate显示文摘 | Volker D E Matthias G Eunis V R | 2000 | Z Naturforsch B Chem Sci2000，55，3： | 1 |
| 11 | Association of cyclin DI polymorphism with increased susceptibility to oral squamous cell carcinoma 显示文摘 | Holley SL Matthias C Jahnke V | 2005 | Oral Oncol2005，41，2： | 1 |
| 12 | Glutathione S-transferase and cytochrome-P-450 polymorphism as risk factors for squamous cell carcinoma of the larynx显示文摘 | Jahnke V Matthias C Fryer A | | 0，，： | 1 |
| 13 | Protein-protein interactions governing septin heteropentamer assembly and septin filament organization in saccharomyces cerevisiae显示文摘 | BJORN G MARK G | 2004 | Mol Cell Biol2004，18，： | 1 |
| 14 | Depressed thermogenesis but competent brown adipose tissue recruitment in mice devoid of all hormone-binding thyroid hormone receptors显示文摘 | Golozoubova V Gullberg H Matthias A | 2004 | Molecular Endocrinology2004，18，2： | 1 |
| 15 | Using network motifs to investigate the influence of network topology on PPM-based IP traceback schemes 显示文摘 | Ankunda R Kiremire Matthias R Brust Vir V Phoha | 2014 | Computer Networks2014，72，29： | 1 |
| 16 | Ass ociation of cyclin D1 polymorphis m with increased susceptibility to oral squamous cell carcinoma显示文摘 | Honey S L Matthias C Jahnke V | 2005 | Oral Oncol2005，41，2： | 1 |
| 17 | Nonmyeloablative Stem Cell Therapy Enhances Microcirculation and Tissue Regeneration in Murine Inflammatory Bowel Disease显示文摘 | Philipe N. Khalil Véronique Weiler Peter J. Nelson Maurice N. Khalil Sabine Moosmann Wolf E. Mutschler Matthias Siebeck Ralf Huss | 2007 | Gastroenterology2007，，3： | 1 |
| 18 | Thalidomide inhibits corneal angiogenesis induced by vascular endothelial growth factor显示文摘 | F. E. Kruse Antonia M. Joussen Klaus Rohrschneider Matthias D. Becker Hans E. V?lcker | 1998 | Graefe’s Archive for Clinical and Experimental Ophthalmology1998，，6： | 1 |
| 19 | AgNO3 spray tests: advantages, weaknesses, and various applications to quantify chloride ingress into concrete. Part 1: Non-steady-state diffusion tests and exposure to natural conditions显示文摘 | Véronique Baroghel-Bouny Patrick Belin Matthias Maultzsch Dominique Henry | 2007 | Materials and Structures2007，，8： | 1 |
| 20 | AgNO3 spray tests: advantages, weaknesses, and various applications to quantify chloride ingress into concrete. Part 2: Non-steady-state migration tests and chloride diffusion coefficients显示文摘 | Véronique Baroghel-Bouny Patrick Belin Matthias Maultzsch Dominique Henry | 2007 | Materials and Structures2007，，8： | 1 |
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