{"id":847,"date":"2016-08-04T19:52:23","date_gmt":"2016-08-04T10:52:23","guid":{"rendered":"http:\/\/fock2.c.s.osakafu-u.ac.jp\/~asada\/?page_id=847"},"modified":"2023-09-22T11:40:50","modified_gmt":"2023-09-22T02:40:50","slug":"2016-2","status":"publish","type":"page","link":"https:\/\/polakow.fluid.me.omu.ac.jp\/~asada\/?page_id=847","title":{"rendered":"2016-2021"},"content":{"rendered":"

 <\/p>

\u30fb<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span>\u7b2c19\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a2016\u30002016\u5e745\u670823\u65e5\u3000\u65e9\u7a32\u7530\u5927\u5b66
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\u00a0<\/span><\/p>

\u30fb<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span>\u7b2c19\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a2016\u30002016\u5e745\u670824\u65e5\u3000\u65e9\u7a32\u7530\u5927\u5b66
<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/p>

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\u00a0<\/span><\/p>

\u30fb<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span>\u7b2c19\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a2016\u30002016\u5e745\u670824\u65e5\u3000\u65e9\u7a32\u7530\u5927\u5b66
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\u00a0<\/span><\/p>

\u30fb<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span>\u7b2c10\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2016\u30002016\u5e749\u670813\u65e5\u3000\u795e\u6238<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/p>

\u975e\u65ad\u71b1\u76f8\u4e92\u4f5c\u7528\u7a4d\u5206\u3092\u7528\u3044\u305f\u64ec\u30e4\u30fc\u30f3\u30c6\u30e9\u30fc\u52b9\u679c\u306e\u8a55\u4fa1<\/span>
\u5c0f\u95a2\u00a0\u53f2\u6717<\/span>,\u8c4a\u7530\u00a0\u6771\u96c4<\/span>,\u6751\u677e\u00a0\u9686<\/span>,\u9ebb\u7530\u00a0\u4fca\u96c4<\/span>,\u677e\u6c38\u00a0\u4ec1\u57ce\u592a<\/span><\/span><\/p>

\u00a0<\/span><\/p>

\u30fb<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span>\u7b2c10\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2016\u30002016\u5e749\u670815\u65e5\u3000\u795e\u6238<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/p>

\u539f\u5b50\u30a8\u30cd\u30eb\u30ae\u30fc\u3078\u306e\u5206\u5272\u6cd5\u3092\u7528\u3044\u305f\u6c34\u5206\u5b50\u30af\u30e9\u30b9\u30bf\u30fc\u5185\u306e\u5206\u5b50\u306e\u5b89\u5b9a\u6027\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7684\u7814\u7a76<\/span>
\u5c71\u53e3\u9ad8\u6b63\uff0c\u9ebb\u7530\u4fca\u96c4\uff0c\u5c0f\u95a2\u53f2\u6717<\/span><\/span><\/p>

\u00a0<\/span><\/p>

\u30fb<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span>\u7b2c10\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2016\u30002016\u5e749\u670815\u65e5\u3000\u795e\u6238<\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/span><\/p>

\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u6210\u5206\u5206\u5272\u6cd5\u3092\u7528\u3044\u305f\u9175\u7d20\u963b\u5bb3\u5264\u306e\u7279\u7570\u6027\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7684\u89e3\u6790<\/span>
\u91ce\u4e2d\u5eb7\u592a\u90ce\uff0c\u9ebb\u7530\u4fca\u96c4\uff0c\u5c0f\u95a2\u53f2\u6717<\/span><\/span><\/p>

\u00a0<\/span><\/p>

\u30fb 4th TKU-OPU Conference 2016\u5e7411\u670821\u65e5\u3000\u53f0\u5317 (\u62db\u5f85)<\/span><\/p>

Theoretical Study on Potential Function and Molecular Stability in Water Cluster<\/span><\/p>

Takamasa Yamaguchi, Toshio Asada<\/span><\/p>

\u00a0<\/span><\/p>

\u30fb 4th TKU-OPU Conference 2016\u5e7411\u670821\u65e5\u3000\u53f0\u5317 (\u62db\u5f85)<\/span><\/p>

Theoretical approach to analyze inhibition mechanism of enzymatic reaction<\/span><\/p>

Kotaroh Nonaka, Toshio Asada<\/span><\/p>

\u00a0<\/p>

\u30fb 4th TKU-OPU Conference 2016\u5e7411\u670821\u65e5\u3000\u53f0\u5317 (\u62db\u5f85)<\/span><\/p>

Free Energy Contribution Analysis for Chemical Reaction by computer simulation<\/span><\/p>

Toshio Asada<\/span><\/p>

\u00a0<\/p>

\u30fb\u65e5\u672c\u5316\u5b66\u4f1a\u7b2c98\u6625\u5b63\u5e74\u4f1a2017\u30002017\u5e743\u670820\u65e5\u3000\u6176\u5fdc\u7fa9\u587e\u5927\u5b66<\/span><\/p>

\u5149\u74b0\u5316\u2014\u8131\u6c34\u7d20\u5316\u53cd\u5fdc\u306b\u3088\u308b\u30a2\u30eb\u30ad\u30eb\u7f6e\u63db\u30c6\u30c8\u30e9\u30c1\u30a8\u30ce\u30ca\u30d5\u30bf\u30ec\u30f3<\/span>
\u306e\u5408\u6210\u3068OFET \u7279\u6027<\/span><\/p>

\u4e45\u7c73\u7530\u5143\u7d00\u30fb\u5c71\u672c\u60c7\u53f8\u30fb\u677e\u4e95\u5eb7\u54f2\u30fb\u9ebb\u7530\u4fca\u96c4\u30fb\u9ad8\u6728\u8b19\u4e00\u90ce\u30fb\u672b\u6c38 \u60a0\u30fb<\/span>
\u592a\u7530\u82f1\u8f14\u30fb\u5927\u57a3\u62d3\u4e5f\u30fb\u5185\u85e4\u88d5\u7fa9\u30fb\u5c0f\u95a2\u53f2\u6717\u30fb\u6c60\u7530 \u6d69<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c20\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002017\u5e745\u670816\u65e5\u3000\u4eac\u90fd<\/span><\/p>

Li \u30a4\u30aa\u30f3\u4e8c\u6b21\u96fb\u6c60\u306e\u6b63\u6975\u8868\u9762\u306b\u304a\u3051\u308b SEI \u819c\u5f62\u6210\u306b\u5bfe\u3059\u308b\u6dfb\u52a0\u5264\u52b9\u679c\u306e\u7406\u8ad6\u7684\u89e3\u6790<\/span><\/p>

\u00a0\u897f\u5ddd \u62d3\u54c9\uff0c\u7af9\u4e2d \u898f\u96c4\uff0c\u9234\u6728 \u96c4\u4e00\uff0c\u91d1\u4e38 \u672a\u7d00\uff0c \u9ebb\u7530 \u4fca\u96c4\uff0c\u5c0f\u95a2 \u53f2\u6717\uff0c\u9577\u5ca1 \u6b63\u9686<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c20\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002017\u5e745\u670816\u65e5\u3000\u4eac\u90fd<\/span><\/p>

Azides \u304a\u3088\u3073 Nitrile Imines \u7f6e\u63db\u4f53\u306b\u304a\u3051\u308b\u64ec Jahn-Teller \u9805\u306e\u8a55\u4fa1<\/span><\/p>

\u5c0f\u95a2\u53f2\u6717\uff0c\u8c4a\u7530\u6771\u96c4\uff0c\u6751\u677e\u9686\uff0c\u9ebb\u7530\u4fca\u96c4\uff0c\u677e\u6c38\u4ec1\u57ce\u592a<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c11\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2017\u30002017\u5e749\u670816\u65e5\u3000\u4ed9\u53f0<\/span><\/p>

\u5206\u5b50\u8a2d\u8a08\u306e\u305f\u3081\u306e\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u6210\u5206\u5206\u5272\u6cd5\u306e\u9069\u7528<\/span><\/p>

\u9ebb\u7530\u4fca\u96c4\u3001\u3000\u5c0f\u95a2\u53f2\u6717<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c11\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2017\u30002017\u5e749\u670816\u65e5\u3000\u4ed9\u53f0<\/span><\/p>

Li\u30a4\u30aa\u30f3\u4e8c\u6b21\u96fb\u6c60\u306b\u304a\u3051\u308b\u6b63\u6975\u96fb\u89e3\u6db2\u76f8\u9593\u819c\u5f62\u6210\u6a5f\u69cb\u306e\u7406\u8ad6\u7684\u7814\u7a76<\/span><\/p>

\u00a0\u897f\u5ddd \u62d3\u54c9\uff0c\u7af9\u4e2d \u898f\u96c4\uff0c\u9234\u6728 \u96c4\u4e00\uff0c\u85e4\u6c5f \u62d3\u54c9\uff0c\u91d1\u4e38 \u672a\u7d00\uff0c \u9ebb\u7530 \u4fca\u96c4\uff0c\u5c0f\u95a2 \u53f2\u6717\uff0c\u9577\u5ca1 \u6b63\u9686<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c11\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2017\u30002017\u5e749\u670817\u65e5\u3000\u4ed9\u53f0<\/span><\/p>

\u6700\u5c0f\u30a8\u30cd\u30eb\u30ae\u30fc\u63a2\u7d22\u624b\u6cd5\u3067\u3042\u308b nudged elastic band\u6cd5\u306b\u304a\u3051\u308b\u554f\u984c\u70b9\u3068\u305d\u306e\u6539\u5584\u306b\u5411\u3051\u305f\u7814\u7a76<\/span><\/p>

\u6fa4\u7530\u671b\u5b9f\u3001\u9ebb\u7530\u4fca\u96c4\u3001\u5c0f\u95a2\u53f2\u6717<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c11\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2017\u30002017\u5e749\u670817\u65e5\u3000\u4ed9\u53f0<\/span><\/p>

Adizes and Nitrile Imines: IRC\u306b\u6cbf\u3046\u30a8\u30cd\u30eb\u30ae\u30fc\u6210\u5206\u306e\u5909\u5316\u3068\u64ecJahn-Teller\u7a4d\u5206<\/span><\/p>

\u5c0f\u95a2\u53f2\u6717\uff0c\u8c4a\u7530\u6771\u96c4\uff0c\u6751\u677e\u9686\uff0c\u9ebb\u7530\u4fca\u96c4\uff0c\u677e\u6c38\u4ec1\u57ce\u592a<\/span><\/p>

\u00a0<\/p>

\u30fbThe First International Conference on Automated Flow and Microreactor Synthesis\uff08ICAMS-1\uff09<\/span>
\u30d5\u30ed\u30fc\u30fb\u30de\u30a4\u30af\u30ed\u5408\u6210\u56fd\u969b\u4f1a\u8b70\u30002018\u5e741\u670818\u65e5\u3000\u5927\u962a<\/span><\/p>

Hiroshi Ikeda, Atsushi Yamamoto, Yasunori Matsui, Toshio Asada, <\/span>
Motoki Kumeda, Kimiya Taniguchi, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, <\/span>
Eisuke Ohta, Hiroyasu Sato, Shiro Koseki, and Hiroyoshi Naito<\/span><\/p>

\u00a0<\/p>

\u30fb<\/span>ICCMSE2018\u30002018\u5e743\u670816\u65e5\u3000Met Hotel, Thessaloniki, Greece\u00a0<\/span> (\u62db\u5f85)<\/span><\/span><\/p>

Computational Approach to Molecular Design using Free Energy Contribution Analysis<\/span>
Toshio Asada<\/span><\/p>

\u00a0<\/p>

\u30fb\u65e5\u672c\u5316\u5b66\u4f1a\u7b2c98\u6625\u5b63\u5e74\u4f1a2018\u30002018\u5e743\u670820\u65e5\u3000\u8239\u6a4b<\/span><\/p>

[5]\u304a\u3088\u3073[7]\u30d8\u30ea\u30bb\u30f3\u69cb\u9020\u3092\u6709\u3059\u308b\u516d\u91cd\u30d8\u30ea\u30bb\u30f3\u306b\u95a2\u3059\u308b\u5408\u6210\u3001\u304a\u3088\u3073\u7406\u8ad6\u5316\u5b66\u7684\u8003\u5bdf<\/span><\/p>

\u7d30\u5ddd\u3000\u670b\u4f73\u30fb\u9ebb\u7530\u3000\u4fca\u96c4\u30fb\u6d25\u7559\u5d0e\u3000\u967d\u5927\u30fb\u795e\u5ddd\u3000\u61b2<\/span><\/p>

\u00a0<\/p>

\u30fb\u7b2c21\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002018\u5e745\u670815\u65e5\u3000\u5ca1\u5d0e<\/span><\/p>

OLED\u306b\u7528\u3044\u3089\u308c\u308b\u9045\u5ef6\u86cd\u5149\u904e\u7a0b\u306e\u7406\u8ad6\u89e3\u6790\u306e\u8a66\u307f<\/span><\/p>

\u5c0f\u95a2\u53f2\u6717\u3001\u9ebb\u7530 \u4fca\u96c4\uff0c\u85e4\u6751 \u52c7\u4e00\uff0c\u83c5\u91ce \u5b66\uff0c\u6cb3\u91ce \u88d5\u5f66<\/span><\/p>

\u00a0<\/p>

\u30fb16-th\u00a0<\/span>ICQC\u30002018\u5e746\u670818\u65e5\u3000le Palais de l’Europe, Menton, France<\/span><\/span><\/p>

Free Energy Contribution Analysis using Charge and Atomic Dipole Response Kernels : Insights into Molecular Design<\/span>
Toshio Asada, Shiro Koseki<\/span><\/p>


\u30fbPhotoinduced Processes in Embedded Systems 2018<\/span>\u30002018\u5e746\u670824\u65e5\u3000University of Pisa, Pisa, Italy<\/span><\/span><\/p>

Computational approach to evaluate hole mobility in the amorphous phase of organic molecule<\/span>
Toshio Asada, Shiro Koseki

<\/span><\/p>

\u30fb\u7b2c12\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2018\u30002018\u5e749\u670811\u65e5\u3000\u798f\u5ca1\u56fd\u969b\u4f1a\u8b70\u5834\u3001\u798f\u5ca1<\/span><\/p>

\u30af\u30e9\u30b9 C \u03b2-\u30e9\u30af\u30bf\u30de\u30fc\u30bc\u3068\u30bb\u30d5\u30a1\u30ed\u30c1\u30f3\u3068\u306e\u8907\u5408\u4f53\u306b\u304a\u3051\u308b\u8131\u30a2\u30b7\u30eb\u5316\u53cd\u5fdc\u306e\u53cd\u5fdc\u7d4c\u8def\u6700\u9069\u5316\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7684\u7814\u7a76<\/span><\/p>

\u6fa4\u7530\u671b\u5b9f\u3001\u9ebb\u7530\u4fca\u96c4\u3001\u5c0f\u95a2\u53f2\u6717<\/span>

<\/p>

\u30fb\u7b2c12\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2018\u30002018\u5e749\u670812\u65e5\u3000\u798f\u5ca1\u56fd\u969b\u4f1a\u8b70\u5834\u3001\u798f\u5ca1<\/span><\/p>

\u5206\u5b50\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304b\u3089\u5f97\u3089\u308c\u308b\u30a2\u30e2\u30eb\u30d5\u30a1\u30b9\u69cb\u9020\u306b\u304a\u3051\u308b\u96fb\u8377\u79fb\u52d5\u5ea6\u306e\u65b0\u898f\u8a08\u7b97\u624b\u6cd5<\/span><\/p>

\u9ebb\u7530\u4fca\u96c4\u3001\u5c0f\u95a2\u53f2\u6717<\/span>

<\/p>

\u30fb\u7b2c12\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a2018\u30002018\u5e749\u670813\u65e5\u3000\u798f\u5ca1\u56fd\u969b\u4f1a\u8b70\u5834\u3001\u798f\u5ca1<\/span><\/p>

\u9045\u5ef6\u86cd\u5149\u904e\u7a0b\u306b\u5bfe\u3059\u308b\u5e7e\u4f55\u5b66\u7684\u69cb\u9020\u306e\u52b9\u679c\u306b\u95a2\u3059\u308b\u7406\u8ad6\u7814\u7a76<\/span><\/p>

\u5c0f\u95a2 \u53f2\u6717\uff0c\u9ebb\u7530 \u4fca\u96c4\uff0c\u85e4\u6751 \u52c7\u4e00\uff0c\u5cf6\u5009 \u7d00\u4e4b\uff0c\u83c5\u91ce \u5b66\uff0c\u6cb3\u91ce \u88d5\u5f66\uff0c\u677e\u4e0b \u6b66\u53f8

<\/span><\/p>

\u30fb14th Korea-Japan Symposium on Frontier Photoscience\uff08KJFP-2018\uff09<\/span>\u30002018\u5e7410\u670825\u65e5\u3000\u5149\u5dde\u79d1\u5b66\u6280\u8853\u9662, \u97d3\u56fd(\u62db\u5f85)<\/span><\/span><\/p>

Microflow Photosynthesis and Organic Semiconductor Characteristics of Tetrathienonaphthalene<\/span>
Kimiya Taniguchi, Yasunori Matsui, Toshio Asada, Motoki Kumeda, Atsushi Yamamoto, Kenichiro Takagi, Yu Suenaga, Kunihiko Nagae, Eisuke Ohta, Shiro Koseki,\u00a0<\/span>
Hiroyoshi Naito, and Hiroshi Ikeda<\/span>

<\/p>

\u30fbICPAC LANGKAWI 2018<\/span>\u30002018\u5e7410\u670831\u65e5\u3000Langkawi, Malaysia (\u62db\u5f85)<\/span><\/span><\/p>

Free energy contribution analysis of environmental effects\u00a0on reaction free energy profiles<\/span>
Toshio Asada

<\/span><\/p>

\u30fb\u7b2c22\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002019\u5e745\u670827\u65e5\u3000\u672d\u5e4c<\/span><\/p>

NEB\u6cd5\u3092\u7528\u3044\u305f\u96fb\u5b50\u7684\u52b1\u8d77\u72b6\u614b\u306b\u304a\u3051\u308b\u53cd\u5fdc\u7d4c\u8def\u306e\u63a2\u7d22<\/span><\/p>

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<\/span><\/p>

\u00a0<\/span><\/p>

\u30fb\u7b2c22\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002019\u5e745\u670828\u65e5\u3000\u672d\u5e4c<\/span><\/p>

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\u9ebb\u7530 \u4fca\u96c4\u3001\u5c0f\u95a2 \u53f2\u6717<\/span><\/p>

\u00a0<\/span><\/p>

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\u6cbb\u7530 \u5b88\u3001\u9ebb\u7530 \u4fca\u96c4\u3001\u5c0f\u95a2\u53f2\u6717
<\/span><\/p>

\u30fb\u7b2c152\u56de\u5fae\u5c0f\u5149\u5b66\u7814\u7a76\u4f1a\u30002019\u5e746\u670814\u65e5\u3000\u6771\u4eac (\u62db\u5f85)<\/span><\/span>
\u8a08\u7b97\u6a5f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3068\u6a5f\u68b0\u5b66\u7fd2\u306b\u3088\u308b\u9ad8\u52b9\u7387\u6709\u6a5f\u30db\u30fc\u30eb\u8f38\u9001\u6750\u6599\u306e\u8a2d\u8a08<\/span>
\u9ebb\u7530 \u4fca\u96c4<\/span><\/p>

\u30fbICPAC Yangon 2019<\/span>\u30002019\u5e748\u67086\u65e5\u3000Yangon, Myanmer (\u62db\u5f85)<\/span><\/span><\/p>

Theoretical study for molecular design of organic molecule with high hole mobility<\/span>
in amorphous phase assisted by machine learning technique<\/span>
Toshio Asada<\/span><\/p>

\u30fb\u7b2c13\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a\u30002019\u5e749\u670817\u65e5\u3000\u540d\u53e4\u5c4b\u5927\u5b66
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<\/span>TADF\u5206\u5b50\u306b\u304a\u3051\u308b\u767a\u5149\u30b9\u30da\u30af\u30c8\u30eb\u3068RISC\u901f\u5ea6\u5b9a\u6570\u306e\u7406\u8ad6\u7684\u898b\u7a4d\u3082\u308a
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<\/span>\u5206\u5b50\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3092\u7528\u3044\u305f TEM-1 \u306b\u304a\u3051\u308b\u8131\u30a2\u30b7\u30eb\u5316\u53cd\u5fdc\u306e\u7406\u8ad6\u7684\u7814\u7a76
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\u30fb\u7b2c16<\/span>\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a\u30002022\u5e749\u670819\u65e5\u3000\u6176\u5fdc\u5927\u5b66<\/span>
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\u30fbICCMSE2023\u30002022\u5e7410\u670826\u65e5\u3000\u30aa\u30f3\u30e9\u30a4\u30f3
Computational investigation of the inhibitor reaction on the free energy surface between SARS-CoV-2 Mpro and N3 complex
Toshio Asada(\u62db\u5f85\u8b1b\u6f14)<\/p>

\u30fbICPAC KK\u30002022 2022\u5e7410\u670826\u65e5\u3000\u30b3\u30bf\u30ad\u30ca\u30d0\u30eb\u3000\u30de\u30ec\u30fc\u30b7\u30a2
Computational investigation of the inhibitor reaction on the free energy surface between SARS-CoV-2 Mpro and N3 complex
Toshio Asada(\u62db\u5f85\u8b1b\u6f14)<\/p>

\u30fb\u7b2c49<\/span>\u56de\u6709\u6a5f\u5178\u578b\u5143\u7d20\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002022\u5e7412\u67088\u65e5\u3000\u5bcc\u5c71\u5927\u5b66<\/span>
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\u30fbAsia Pacific Conference of Theoretical and Computational Chemistry-10\u30002023\u5e742\u670819\u65e5\u3000Quy Nhon, Vietnum
Computational Approach for Molecular Design with High Hole Mobilities using Random Forest Technique and Computer Simulation Method (Prize: Journal of Physical Chemistry B Presentation Award)
Toshio Asada, Keijin Nakaguro, Takashi Yamaguchi, Tomohiro Oshiyama and Yuki Mitsuta<\/p>

\u30fb\u7b2c\uff12\uff15\u56de\u7406\u8ad6\u5316\u5b66\u8a0e\u8ad6\u4f1a\u30002023\u5e745\u670816\u65e5\u3000\u6a2a\u6d5c\u3000\u8cc7\u751f\u5802 S\/PARK\u30db\u30fc\u30eb
\u96fb\u8377\u79fb\u52d5\u5ea6\u306b\u5bfe\u3059\u308b\u591a\u4f53\u52b9\u679c\u306e\u7406\u8ad6\u7684\u691c\u8a0e
\u9ebb\u7530\u4fca\u96c4<\/p>

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SARS-CoV-2 MPro \u306e\u963b\u5bb3\u53cd\u5fdc\u30d7\u30ed\u30bb\u30b9\u306e\u89e3\u660e\u3068\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u5bc4\u4e0e\u89e3\u6790
\u9ebb\u7530\u4fca\u96c4 (\u62db\u5f85\u8b1b\u6f14)<\/p>

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Nudged Elastic Stiffness Band \u6cd5\uff1a\u53cd\u5fdc\u7d4c\u8def\u306ekink\u554f\u984c\u3092\u89e3\u6c7a\u3059\u308b\u624b\u6cd5\u306e\u958b\u767a
\u6e80\u7530\u7950\u6a39\u3001\u9ebb\u7530\u4fca\u96c4<\/p>

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\u68ee\u672c\u65e9\u7d00\u3001\u6e80\u7530\u7950\u6a39\u3001\u9ebb\u7530\u4fca\u96c4<\/p>

\u30fb\u7b2c17\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a\u30002023\u5e749\u670813\u65e5\u3000\u5927\u962a\u5927\u5b66
SARS-CoV-2\u306e\u8907\u88fd\u904e\u7a0b\u306b\u304a\u3051\u308b\u5171\u6709\u7d50\u5408\u6027\u963b\u5bb3\u5264\u306b\u3088\u308b\u963b\u5bb3\u53cd\u5fdc\u6a5f\u69cb\u306e\u7406\u8ad6\u7684\u89e3\u6790
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\u30fb\u7b2c17\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a\u30002023\u5e749\u670813\u65e5\u3000\u5927\u962a\u5927\u5b66
\u30ec\u30d7\u30ea\u30ab\u4ea4\u63db\u5206\u5b50\u52d5\u529b\u5b66\u6cd5\u306b\u3088\u308bL-Pro-Gly\u6b8b\u57fa\u3068D-Pro-Gly\u6b8b\u57fa\u306b\u304a\u3051\u308bbeta\u30bf\u30fc\u30f3\u69cb\u9020\u306e\u5b89\u5b9a\u6027\u306e\u6bd4\u8f03
\u52dd\u8a89\u6cbb\u3001\u6e80\u7530\u7950\u6a39\u3001\u9ebb\u7530\u4fca\u96c4<\/p>

\u30fb\u7b2c17\u56de\u5206\u5b50\u79d1\u5b66\u8a0e\u8ad6\u4f1a\u30002023\u5e749\u670813\u65e5\u3000\u5927\u962a\u5927\u5b66
\u81ea\u7531\u30a8\u30cd\u30eb\u30ae\u30fc\u53cd\u5fdc\u7d4c\u8def\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u3088\u308b piracetam \u306e\u751f\u4f53\u819c\u900f\u904e\u6027\u306e\u89e3\u6790
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\u30fbThe 22nd International Discussion & Conference on Nano Interface Controlled Electronic Devices (IDC-NICE2023)
2023\u5e7410\u670812\u65e5\u3001I-Site Namba, Osaka Metropolitan University
Machine Learning-Driven Molecular Design for High Hole Mobility in Amorphous Phases
Toshio Asada(\u57fa\u8abf\u8b1b\u6f14)<\/p>

 <\/p>

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