{"id":150154,"date":"2018-08-14T06:23:04","date_gmt":"2018-08-13T22:23:04","guid":{"rendered":"\/\/m.iemloyee.com\/?p=150154"},"modified":"2018-08-12T23:25:33","modified_gmt":"2018-08-12T15:25:33","slug":"%e7%be%8e%e5%9b%bd%e6%a1%91%e5%9c%b0%e4%ba%9a%e5%9b%bd%e5%ae%b6%e5%ae%9e%e9%aa%8c%e5%ae%a4j-phys-chem-lett-%e9%80%9a%e8%bf%87%e6%9c%ba%e5%99%a8%e5%ad%a6%e4%b9%a0%e5%92%8c%e4%bb%8e%e5%a4%b4","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=150154","title":{"rendered":"\u7f8e\u56fd\u6851\u5730\u4e9a\u56fd\u5bb6\u5b9e\u9a8c\u5ba4J. Phys. Chem. Lett.: \u901a\u8fc7\u673a\u5668\u5b66\u4e60\u548c\u4ece\u5934\u8ba1\u7b97\u9884\u6d4b\u91d1\u5c5e\u6709\u673a\u6846\u67b6"},"content":{"rendered":"

\u3010\u5f15\u8a00<\/b><\/strong>\u3011<\/p>\n

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\u3010\u6210\u679c\u7b80\u4ecb<\/b><\/strong>\u3011<\/p>\n

\u8fd1\u65e5\uff0c\u7f8e\u56fd\u6851\u5730\u4e9a\u56fd\u5bb6\u5b9e\u9a8c\u5ba4<\/b><\/strong>\u62a5\u5bfc\u4e86\u901a\u8fc7\u7ed3\u5408\u673a\u5668\u5b66\u4e60\u548c\u4ece\u5934\u8ba1\u7b97\u7684\u65b9\u6cd5\uff0c\u5b9e\u73b0\u5feb\u901f\u5bfb\u627e\u5177\u6709\u4f20\u5bfc\u6027\u8d28\u7684\u91d1\u5c5e\u6709\u673a\u6846\u67b6\u3002\u901a\u8fc7\u8fd9\u4e2a\u65b9\u6cd5\uff0c\u4f5c\u8005\u7b5b\u9009\u4e862932\u4e2d\u91d1\u5c5e\u6709\u673a\u6846\u67b6\uff0c\u5e76\u786e\u5b9a\u5176\u4e2d\u67096\u79cd\u5177\u6709\u7535\u5b50\u4f20\u5bfc\u6027\u3002\u5728\u8fd9\u516d\u79cd\u91d1\u5c5e\u6709\u673a\u6846\u67b6\u4e2d\uff0c\u6709\u4e94\u4e2a\u5df2\u7ecf\u5728\u65e9\u671f\u7684\u6587\u732e\u4e2d\u88ab\u62a5\u5bfc\uff0c\u4f46\u662f\u5176\u7535\u5b50\u6027\u8d28\u5e76\u672a\u63d0\u53ca\u3002\u8fd9\u4e2a\u5de5\u4f5c\u7684\u4ef7\u503c\u5728\u4e8e\u5c06\u673a\u5668\u5b66\u4e60\u5f15\u5165\u5230\u6750\u6599\u79d1\u5b66\u4e2d\uff0c\u7528\u4e8e\u4ece\u5f88\u591a\u6f5c\u5728\u6750\u6599\u4e2d\u9009\u53d6\u6709\u7528\u7684\u6750\u6599\uff0c\u5bf9\u65b0\u6750\u6599\u7814\u53d1\u6709\u5f88\u5927\u7684\u610f\u4e49\u3002\u8be5\u6210\u679c\u4ee5\u9898\u4e3a”Metallic Metal-Organic Framework Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations<\/b><\/strong>“\u53d1\u8868\u5728J. Phys. Chem. Lett.<\/b><\/strong>\u4e0a\u3002<\/p>\n

\u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/b><\/strong><\/p>\n

\u56fe<\/b><\/strong>1<\/b><\/strong>.<\/b><\/strong>\u00a0<\/b><\/strong>\u56fe\u793a\u673a\u5668\u5b66\u4e60\u6a21\u578b<\/b><\/strong>\u53ca\u5176\u5de5\u4f5c\u673a\u7406<\/b><\/strong><\/p>\n

\"\"<\/p>\n

(a).\u57fa\u4e8e\u65e0\u673a\u6570\u636e\u5e93\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b<\/p>\n

(b).\u901a\u8fc7\u903b\u8f91\u56de\u5f52\u3001\u652f\u6301\u5411\u91cf\u5206\u7c7b\u3001\u795e\u7ecf\u7f51\u7edc\u548c\u968f\u673a\u68ee\u6797\u7b5b\u9009\u91d1\u5c5e\u6709\u673a\u6846\u67b6<\/p>\n

\u56fe<\/b><\/strong>2<\/b><\/strong>. <\/b><\/strong>\u4e0d\u540c\u65b9\u6cd5\u6240\u83b7\u5f97\u7684<\/b><\/strong>\u5224\u5b9a\u8fb9\u754c<\/b><\/strong><\/p>\n

\"\"<\/p>\n

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\u56fe<\/b><\/strong>3<\/b><\/strong>. <\/b><\/strong>\u901a\u8fc7t-SNE\u7b97\u6cd5\u83b7\u5f97\u7684\u65e0\u673a\u548c\u91d1\u5c5e\u6709\u673a\u6846\u67b6\u4e8c\u7ef4\u6a21\u578b<\/b><\/strong><\/p>\n

\"\"<\/p>\n

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\u56fe<\/b><\/strong>4<\/b><\/strong>. <\/b><\/strong>\u901a\u8fc7DFT\u9a8c\u8bc1\u7684\u516d\u79cd\u5177\u6709\u4f20\u5bfc\u6027\u7684\u91d1\u5c5e\u6709\u673a\u6846\u67b6\u548c\u4f18\u5316\u6676\u4f53\u7ed3\u6784<\/b><\/strong><\/p>\n

\"\"<\/p>\n

(a)\u00a0Mn8<\/sub>Re24<\/sub>C24<\/sub>S32<\/sub>N24<\/sub><\/p>\n

(b)\u00a0Mn8<\/sub>Re24<\/sub>C24<\/sub>Se32<\/sub>N24<\/sub><\/p>\n

(c) Mn8<\/sub>Re24<\/sub>C24<\/sub>Te32<\/sub>N24<\/sub><\/p>\n

(d)\u00a0Co4<\/sub>Hg4<\/sub>C16<\/sub>S16<\/sub>N16<\/sub><\/p>\n

(e) Cd2<\/sub>C8<\/sub><\/p>\n

(f) Mn4<\/sub>Re12<\/sub>Te16<\/sub>C12<\/sub>N12<\/sub><\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/b><\/strong><\/p>\n

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Metallic Metal-Organic Framework Predicted by the Combination of Machine Learning Methods and Ab Initio Calculations<\/a><\/p>\n

(J. Phys. Chem. Lett., 2018, DOI: 10. 1021\/acs.jpclett.8b01707)<\/p>\n

\u672c\u6587\u7531\u6750\u6599\u4eba\u5b66\u672f\u7ec4gaxy\u4f9b\u7a3f\uff0c\u6750\u6599\u725b\u6574\u7406\u7f16\u8f91\u3002 \u00a0<\/p>\n

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