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| 1 | Large scale hybrid Monte Carlo simulations for structure and property prediction显示文摘The Monte Carlo method is one of the first and most widely used algorithms in modern computational physics.In condensed matter physics,the particularly popular flavor of this technique is the Metropolis Monte Carlo scheme.While being incredibly robust and easy to implement,the Metropolis sampling is not well-suited for situations where energy and force evaluations are computationally demanding.In search for a more efficient technique,we here explore the performance of Hybrid Monte Carlo sampling,an algorithm widely used in quantum electrodynamics,as a structure prediction scheme for systems with long-range interactions.Our results show that the Hybrid Monte Carlo algorithm stands out as an excellent computational scheme that can not only significantly outperform the Metropolis sampling but also complement molecular dynamics in materials science applications,while allowing ultra-large-scale simulations of systems containing millions of particles. | Sergei Prokhorenko Kruz Kalke Yousra Nahas Laurent Bellaiche | 2018 | npj Computational Materials2018，，1： | 3 |
| 2 | 光掩膜缺陷和清洗:一种新环境显示文摘和几乎所有半导体光封领域涉及的其它事情一样,光掩膜缺陷检测和消除正经历着一场革命,因为新的缺陷类型需要更多创新的清洗设备和工艺。 | Franldin Kalk Joseph Gordon David Chan | 2007 | 集成电路应用2007，24，11： | 2 |
| 3 | Patients, complaints and satisfaction 5 years after complete denture treatment显示文摘 | Kalk W Batt C | 1990 | Community Dent Oral Epidermiol1990，8，： | 1 |
| 4 | Crystal structure of haloalkane dehalogenase: an enzyme to detoxify halogenated alkanes 显示文摘 | Franken SM Rozeboom HJ Kalk KH Dijkstra BW | 1991 | EMBO J1991，10，： | 1 |
| 5 | Crystal structure of Escherichia coli lyric transglycosylase Slt35 reveals a lysozyme-like catalytic domain with an EF-hand 显示文摘 | Van Asselt E J Dijkstra A J Kalk K H | 1999 | Structure1999，7，10： | 1 |
| 6 | Effect of losartan,an angiotensin Ⅱ receptor antagoniat,on portal pressure in cirrhosis显示文摘 | Schneider AW Kalk JF Klein CP | 1999 | Hepatology1999，29，2： | 1 |
| 7 | Decreasing expression of the interleukin-13 receptor IL-13Rα2 in treated recurrent malignant gliomas显示文摘 | BOZINOV O KALK J M KRAYENB(U)HL N | | 0，，： | 1 |
| 8 | Additional lack of iNOS attenuates diastolic dysfunction in aged ET- 1 transgenic mice显示文摘 | Kalk P Westermann D Herzfeld S | 2008 | Can J Physiol Pharmacol2008，86，6： | 1 |
| 9 | Effect of losartan,an angiotensin 11 receptor antagonist,on the portal pressure in cirrhosis显示文摘 | Schneider AW Kalk JF Klein CP | 1999 | Hepatology1999，29，： | 1 |
| 10 | Crystallographic analysis of the catalytic mechanism of haloalkane dehalogenase 显示文摘 | Verschueren KH Seljee F Rozeboom HJ Kalk KH Dijkstra BW | 1993 | Nature1993，363，： | 1 |
| 11 | Difference two years after extraction in mandibular bone reduction in patients treated with immediate overdentures or with immediate complete denture显示文摘 | Van Waas MAJ Jumkman Re Kalk W | 1993 | J Dent Res1993，72，： | 1 |
| 12 | Oral and ocular manifestations in Sjogren's syndrome显示文摘 | Kalk WW Mansour K Vissink A | 2002 | J Rheumatol2002，29，5： | 1 |
| 13 | Additional lack of iNOS attenuates diastolic dysfunction in aged ET-1 transgenicmice显示文摘 | Kalk P Westermann D Herzfeld S etal | 2008 | Can J Physiol Pharmacol2008，86，6： | 1 |
| 14 | Transplantation of exvivo expanded endothelial progenitor cells for therapeutie neovasclarization 显示文摘 | KALK A C MASUDA H TAKHASHI T | 2000 | Proc Natl Aoad Sci USA2000，97，7： | 1 |
| 15 | Lacrimal punctum occlusion in the treatment of severe keratoconjunctivitis Sicca caused by Sj(o)gren syndrome:a uniocular evaluation显示文摘 | Mansour K Leonhardt CJ Kalk WW | 2007 | Cornea2007，26，： | 1 |
| 16 | Impact of maternal body mass index on neonatal outcome显示文摘 | Kalk P Guthmaun F Krause K | 2009 | Eur J Med Res2009，14，5： | 1 |
| 17 | Anatomic con- sideration for preventive implantation 显示文摘 | Denissen HW Kalk W Veldhuis tHA | 1993 | Int J Oral Maxil- lofac Implants1993，8，2： | 1 |
| 18 | Additional lack of iNOS attenuates diastolic dysfunction in aged ET-1 transgenic mice显示文摘 | KALK P WESTERMANN D HERZFELD S | 2008 | Can J Physiol Pharmacol2008，86，6： | 1 |
| 19 | Clinical trial of benidipine In mild to moderate hypertension显示文摘 | Kalke S Shah BV Nair | 1999 | J Assoc Physicians India1999，47，2： | 1 |
| 20 | Edentulism and preventive goals in the treatment of mutilated dentiton显示文摘 | Kalk W Rossum GMJM Van Wass MAJ | 1990 | Int Dent J1990，40，： | 1 |
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