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| 1 | Design and discovery of materials guided by theory and computation显示文摘Computational materials science and engineering has emerged as an interdisciplinary subfield spanning materials science and engineering,condensed matter physics,chemistry,mechanics and engineering in general.Modern materials research often requires a close integration of computation and experiments in order to fundamentally understand the materials structures and properties and their relation to synthesis and processing.A number of computational methods and tools at different spatiotemporal scales are now well established,ranging from electronic structure calculations based on density functional theory,1,2 atomic molecular dynamics3,4 and Monte Carlo techniques,5 phase-field method6–9 to continuum macroscopic approaches.Over the last few years,computational materials activities have been steadily moving from technique development and purely computational studies of materials towards discovering and designing new materials guided by computation,machine learning and data mining or by a closely tied combination of computational predictions and experimental validation.This movement is being further accelerated by the recent initiatives by various government agencies in the United States,Europe,China and other countries to pursue the materials genome initiative,10 integrated computational materials engineering11–13 as well as the‘Big Data’initiative. | Long-Qing Chen Li-Dong Chen Sergei V Kalinin Gerhard Klimeck Sanat K Kumar Jörg Neugebauer Ichiro Terasaki | 2015 | npj Computational Materials2015，，1： | 2 |
| 2 | Conjugating luminescent CdTe quantum dots with biomolecules显示文摘 | GERHARDS C DROST C S SGOBBA V GULEI D M | 2008 | J Phys Chem B2008，112，14： | 1 |
| 3 | HYPERAGGREGATING EFFECT OF HYDROXYETHYL STARCH COMPONENTS AND UNIVERSITY OF WISCONSIN SOLUTION ON HUMAN RED BLOOD CELLS: A RISK OF IMPAIRED GRAFT PERFUSION IN ORGAN PROCUREMENT?显示文摘 | Aurora M. Morariu Arjan vd Plaats Wim v Oeveren Nils A. ?t Hart Henri G.D. Leuvenink Reindert Graaff Rutger J. Ploeg Gerhard Rakhorst | 2003 | Transplantation2003，，1： | 1 |
| 4 | A report on experiences using Goldberg's GHQ(General Health Questionmare)显示文摘 | Hobi V Gerhard U Gutzwilleb F | 1989 | Schweiz Rundsch Med Prax(S1013--2058)1989，78，9： | 1 |
| 5 | Ethylene-responsive element binding protein (EREBP) expression and the transcriptional regulation of class I β-1,3-glucanase during tobacco seed germination显示文摘 | Gerhard Leubner-Metzger Luciana Petruzzelli Rosa Waldvogel Regina V?geli-Lange Frederick Meins | 1998 | Plant Molecular Biology1998，，5： | 1 |
| 6 | Fast GMTI algorithm for traffic monitoring based on a priori knowledge显示文摘 | Stefan V B Gerhard K | | 0，，11： | 1 |
| 7 | Chlorinated hydrocarbons in women with repeated miscarriages显示文摘 | Gerhard I Daniel V Link S | 1998 | Environ Health Perspect1998，106，10： | 1 |
| 8 | Internal morphology, habit and U-Th-Pb microanalysis of amphibolite -to-granulite facies zircons:Geochronology of the Ivrea Zone (Southern Alps )显示文摘 | Gerhard V Schmid R Gebauer D | 1999 | Contributions to Mineralogy and Petrology1999，134，： | 1 |
| 9 | Ceramic but flexible:New ceramic membrane foils for fuel cells and batteries显示文摘 | SVEN A V H GERHARD H CHRISTIAN H | 2002 | Desalination2002，146，123： | 1 |
| 10 | 4-(1-Phenylethyl)-1,3-benzenediol:a new highly potent lightening agent显示文摘 | GERHARD S GABRIELE V KARIN J | | 0，，02： | 1 |
| 11 | Backbone colorings for graphs:Tree and path backbones 显示文摘 | HAJO B FEDOR V F PETR A G GERHARD J W | 2007 | Journal of Graph Theory2007，55，2： | 1 |
| 12 | Periodontitis and Gingivitis in Inflammatory Bowel Disease: A Case–Control Study显示文摘 | Stephan R. Vavricka Christine N. Manser Sebastian Hediger Marius V?gelin Michael Scharl Luc Biedermann Sebastian Rogler Frank Seibold René Sanderink Thomas Attin Alain Schoepfer Michael Fried Gerhard Rogler Pascal Frei | 2013 | Inflammatory Bowel Diseases2013，，13： | 1 |
| 13 | Determination of cationic surfacrants by capillary electrophoresis with indirect photometric detection 显示文摘 | KATJA H CARLA V GERHARD W | 1997 | Journal of Chromatography A1997，781，12： | 1 |
| 14 | Impact of heavy metals on hormonal and immunological factors in women with re- peated miscarriages显示文摘 | Gerhard I Waihel S Daniel V | 1998 | Hum Reprod Update1998，4，3： | 1 |
| 15 | Chemical vapour deposition of pyrolytical carbon and graded C/SiC/Si-films at atmospheric pressure显示文摘 | POPOVSKA N HELD D WUNDER V GERHARD H EMIG G | 1999 | Proceedings-Electroche-mical Society1999，9823，： | 1 |
| 16 | An algorithm for fast optimal Latin hypercube design of experiments显示文摘 | Felipe A C Gerhard V Vladimir B | 2010 | Numerical Methods in Engineering2010，82，2： | 1 |
| 17 | A longitudinal study of financial risk tolerance 显示文摘 | Gerhard V de V David M Geoff D | 2012 | Journal of Economic Psychology2012，33，4： | 1 |
| 18 | Lightning characteristics based on data from the austrian lightning locating system 显示文摘 | Gerhard Diendorfer Wolfgang Schulz Rakov V A | 1998 | IEEE Transactions on Electromagnetic Compatibility1998，40，4： | 1 |
| 19 | Cranioplasty after decom- pressive craniectomy: the effect of timing on postoperative com- plications显示文摘 | Patrick S Hartmut V Gerhard M | 2012 | Journal of Neurotrauma2012，29，4： | 1 |
| 20 | The genome of the Western clawed frog Xenopus tropicalis显示文摘 | Hellsten U Harland R M Gilchrist M J Hendrix D Jurka J Kapitonov V Ovcharenko I Putnam N H Shu S Taher L Blitz I L Blumberg B Dichmann D S Dubchak I Amaya E Detter J C Fletcher R Gerhard D S Goodstein D Graves T Grigoriev I V Grimwood J Kawashima T Lindquist E Lucas S M Mead P E Mitros T Ogino H Ohta Y Poliakov A V Pollet N Robert J Salamov A Sater A K Schmutz J Terry A Vize P D Warren W C Wells D Wills A Wilson R K Zimmerman L B Zorn AM Grainger R Grammer T Khokha M K Richardson P M Rokhsar D S | 2010 | Science2010，328，5978： | 1 |
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