{"id":197762,"date":"2020-03-08T06:40:43","date_gmt":"2020-03-07T22:40:43","guid":{"rendered":"\/\/m.iemloyee.com\/?p=197762"},"modified":"2020-03-08T17:11:19","modified_gmt":"2020-03-08T09:11:19","slug":"%e5%90%89%e5%a4%a7%e9%ab%98%e6%97%ba%e4%b8%8e%e8%92%8b%e9%9d%92%e6%95%99%e6%8e%88%e5%9b%a2%e9%98%9fnature-communications%e9%80%9a%e8%bf%87%e5%90%b8%e9%99%84%e7%89%a9%e5%92%8c%e5%9f%ba%e5%ba%95","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=197762","title":{"rendered":"\u5409\u5927\u9ad8\u65fa\u4e0e\u848b\u9752\u6559\u6388\u56e2\u961fNature Communications:\u901a\u8fc7\u5438\u9644\u7269\u548c\u57fa\u5e95\u7684\u672c\u5f81\u6027\u8d28\u83b7\u53d6\u5c0f\u5206\u5b50\u5438\u9644\u80fd"},"content":{"rendered":"

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

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

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\"\"<\/a><\/p>\n

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\"\"<\/a><\/p>\n

\u516c\u5f0f\u4e2dN<\/em>\u662f\u6d3b\u6027\u4f4d\u70b9\u6700\u8fd1\u90bb\u7684\u539f\u5b50\u4e2a\u6570\uff0cS<\/em>vi<\/em> <\/sub>\u548c \u03c7i<\/sub><\/em>\u5206\u522b\u662f\u6d3b\u6027\u4f4d\u70b9\u5468\u56f4\u7b2ci<\/em>\u4e2a\u539f\u5b50\u7684\u4ef7\u7535\u5b50\u6570\u548c\u7535\u8d1f\u6027\u3002\u8fd9\u4e2a\u6a21\u578b\u5177\u6709\u5e7f\u6cdb\u7684\u9002\u7528\u6027\u548c\u575a\u5b9e\u7684\u7269\u7406\u5316\u5b66\u57fa\u7840\uff0c\u9002\u7528\u4e8e\u63cf\u8ff0\u4ee5\u78b3\u3001\u6c2e\u548c\u6c27\u4e3a\u7ec8\u7aef\u768420\u79cd\u5c0f\u5206\u5b50\u5728\u8fc7\u6e21\u91d1\u5c5e\u3001\u7eb3\u7c73\u56e2\u7c07\u3001\u8fd1\u8868\u9762\u5408\u91d1\u548c\u6c27\u5316\u7269\u4e0a\u7684\u5438\u9644\u8fc7\u7a0b\uff0c\u5e76\u4e14\u80fd\u591f\u81ea\u52a8\u63a8\u5bfc\u51fa\u5df2\u77e5\u7684\u5438\u9644\u80fd\u7ebf\u6027\u5173\u7cfb\u5f0f\u3002\u76f8\u5173\u7814\u7a76\u6210\u679c\u4ee5\u201cDetermining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates\u201d\u4e3a\u9898\u53d1\u8868\u5728Nature Communications\u4e0a\u3002<\/p>\n

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

\u56fe\u4e00\u3001\u7eaf\u91d1\u5c5e\u548c\u7eb3\u7c73\u56e2\u7c07\u8868\u9762\u5438\u9644\u80fd\u548c\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u4ee5\u53ca\u51e0\u4f55\u7ed3\u6784\u63cf\u8ff0\u7b26\u7684\u7ebf\u6027\u5173\u7cfb<\/p>\n

\"\"<\/a><\/p>\n

\uff08a ~ c\uff09\u4ee5\u78b3\u3001\u6c2e\u548c\u6c27\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u5728\u7eaf\u91d1\u5c5e\u548c\u7eb3\u7c73\u56e2\u7c07\u8868\u9762\u4e0a\u7684\u5438\u9644\u80fd\u548c\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u7684\u7ebf\u6027\u5173\u7cfb\uff1b<\/p>\n

\uff08d ~ f\uff09\u4ee5\u78b3\u3001\u6c2e\u548c\u6c27\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u5728\u7eaf\u91d1\u5c5e\u548c\u7eb3\u7c73\u56e2\u7c07\u8868\u9762\u4e0a\u7684\u5438\u9644\u80fd\u622a\u8ddd\u548c\u51e0\u4f55\u63cf\u8ff0\u7b26\u7684\u7ebf\u6027\u5173\u7cfb\u3002<\/p>\n

\u56fe\u4e8c\u3001\u8fd1\u8868\u9762\u5408\u91d1\u53ca\u6c27\u5316\u7269\u8868\u9762\u5438\u9644\u80fd\u548c\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u7684\u7ebf\u6027\u5173\u7cfb<\/p>\n

\"\"<\/a><\/p>\n

\uff08a ~ c\uff09\u4ee5\u78b3\u3001\u6c2e\uff0c\u6c27\uff0c\u6c1f\u548c\u6c2f\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u5728\u8fd1\u8868\u9762\u5408\u91d1\u4e0a\u7684\u5438\u9644\u80fd\u548c\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u7684\u7ebf\u6027\u5173\u7cfb\uff1b<\/p>\n

\uff08d\uff09\u4ee5\u6c27\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u5728\u4e00\u6c27\u5316\u7269\u8868\u9762\u7684\u5438\u9644\u80fd\u548c\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u7684\u7ebf\u6027\u5173\u7cfb\uff1b<\/p>\n

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\"\"<\/a><\/p>\n

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\u56fe\u56db\u3001\u672c\u6a21\u578b\u9884\u6d4b\u7684\u5438\u9644\u80fd\u4e0eDFT\u8ba1\u7b97\u7ed3\u679c\u7684\u6bd4\u8f83<\/p>\n

\"\"<\/a><\/p>\n

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\"\"<\/a><\/p>\n

\uff08a ~ h\uff09\u4ee5\u78b3\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u7684\u5438\u9644\u80fd\u968f\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u4ee5\u53ca\u51e0\u4f55\u7ed3\u6784\u63cf\u8ff0\u7b26\u7684\u53d8\u5316\u8d8b\u52bf\uff1b<\/p>\n

\uff08i ~ k\uff09\u4ee5\u6c2e\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u7684\u5438\u9644\u80fd\u968f\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u4ee5\u53ca\u51e0\u4f55\u7ed3\u6784\u63cf\u8ff0\u7b26\u7684\u53d8\u5316\u8d8b\u52bf\uff1b<\/p>\n

\uff08e , l\uff09\u4ee5\u6c27\u4e3a\u5438\u9644\u7ec8\u7aef\u7684\u5438\u9644\u7269\u7684\u5438\u9644\u80fd\u968f\u7535\u5b50\u7ed3\u6784\u63cf\u8ff0\u7b26y<\/em>\u4ee5\u53ca\u51e0\u4f55\u7ed3\u6784\u63cf\u8ff0\u7b26\u7684\u53d8\u5316\u8d8b\u52bf\u3002<\/p>\n

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

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\u3010\u6587\u732e\u94fe\u63a5\u3011<\/strong><\/p>\n

\u201cDetermining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates\u201d\uff08Nat. Commun., 2020, DOI:10.1038\/s41467-020-14969-8\uff09<\/p>\n","protected":false},"excerpt":{"rendered":"

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