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| 1 | Graph theory approach to determine configurations of multidentate and high coverage adsorbates for heterogeneous catalysis显示文摘Heterogeneous catalysts constitute a crucial component of many industrial processes,and to gain an understanding of the atomicscale features of such catalysts,ab initio density functional theory is widely employed.Recently,growing computational power has permitted the extension of such studies to complex reaction networks involving either high adsorbate coverages or multidentate adsorbates,which bind to the surface through multiple atoms.Describing all possible adsorbate configurations for such systems,however,is often not possible based on chemical intuition alone.To systematically treat such complexities,we present a generalized Python-based graph theory approach to convert atomic scale models into undirected graph representations.These representations,when combined with workflows such as evolutionary algorithms,can systematically generate high coverage adsorbate models and classify unique minimum energy multidentate adsorbate configurations for surfaces of low symmetry,including multi-elemental alloy surfaces,steps,and kinks. | Siddharth Deshpande Tristan Maxson Jeffrey Greeley | 2020 | npj Computational Materials2020，，1： | 3 |
| 2 | New isolation technique to study apoptosis in human intestinal epithelial cells显示文摘 | Grossmann J Maxson J M Whitacre C M | 1998 | Am J Pathol1998，153，1： | 2 |
| 3 | Phylogenetic relationships and biogeography of Xantuslid lizards,inferred from mitochondrial DNA sequences显示文摘 | Hedges S B Bezy R L Maxson L R | 1991 | Mol Biol Evol1991，8，6： | 1 |
| 4 | Recent advances in craniofacial morphogene- sis显示文摘 | Chai Y Maxson RE Jr | 2006 | Dev Dyn2006，235，9： | 1 |
| 5 | Photocathode behavior during high current running in the Cornell energy recovery linac photoinjec- tor显示文摘 | Cultrera L Maxson J Bazarov I | 2011 | Physical Review Special Topics--Accelerators and Beams2011，14，12： | 1 |
| 6 | Oncagenic CSF3R mutations in chronic neutrophilic leukemia and atypical CML 显示文摘 | Maxson JE Gotlib J Pollyea DA | 2013 | N Engl J Med2013，368，19： | 1 |
| 7 | Recent advances in craniofacialmorphogenesis 显示文摘 | Chai Y Maxson RE Jr | 2006 | Dev Dyn2006，235，9： | 1 |
| 8 | Recent advances in craniofacial morphogenesis显示文摘 | Chai Y Maxson RE Jr | 2006 | Dev Dyn2006，235，9： | 1 |
| 9 | Concise review: role of mesenehymal stem ceils in wound repair 显示文摘 | Maxson S Lopez EA Yoo D | 2012 | Stem cells translational medicine2012，1，2： | 1 |
| 10 | Microleakage of Class II packable resin composites lined with flowables:an in vitro study 显示文摘 | Neme AL Maxson BB Pink FE | 2002 | Oper Dent2002，27，6： | 1 |
| 11 | During Pediatric Resuscitation Understanding Health Care Professionals'Views of Family Presence显示文摘 | Barbara L Jones Jessica Parker-Raley Todd Maxson | | 0，，： | 1 |
| 12 | Fast-track colorectal surgery program reduces hospital length of stay显示文摘 | Baird G Maxson P Wrobleskid D | | 0，，04： | 1 |
| 13 | Concise review: role of mesenchymal stem cells in wound repair显示文摘 | Maxson Sj Lopez EA Yoo D | 2012 | Stem Cells Trans Med2012，1，2： | 1 |
| 14 | The risk of persistent paresthesia is not increased with repeated axillary block 显示文摘 | Kufner RP Bishop AT Maxson PM Schroeder DR | 1999 | Anesth Analg1999，88，： | 1 |
| 15 | Concise review: role of mesanchymal stem cells in wound repair显示文摘 | Maxson S LEA Yoo D DA Leroux MA | 2012 | Stem Cells Transl Med2012，1，2： | 1 |
| 16 | Oncogenic CSF3R muta- tions in chronic neutrophilic leukemia and atypical CML显示文摘 | Maxson JE Gotlib J Pollyea DA | 2013 | N EngI J Med2013，368，19： | 1 |
| 17 | Bedside nurse-to-nurse handoff promotes patient safety 显示文摘 | Maxson P M Derby K M Wrobleski D M | 2012 | Medsurg Nurs2012，21，3： | 1 |
| 18 | Oncogenic CSF3R mutations in chronic neutrophilic leukemia and atypical CML显示文摘 | Maxson JE Gotlib J pollyea DA | 2013 | N EnglJ Med2013，368，19： | 1 |
| 19 | Case-matched series of enhanced versus standard recovery pathway in minimally invasive colorectal surgery显示文摘 | Lovely JK Maxson PM Jacob AK | 2012 | British Journal of Surgery2012，99，1： | 1 |
| 20 | Significant clinical response to JAKI/2 inhibition in a patient with CSF3K-T6181-positive atypical chronic myeloid leukemia显示文摘 | Dao KH Solti MB Maxson JE | 2014 | Leuk Res Rep2014，3，2： | 1 |
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