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理論化学研究室
Showing the original Japanese · View translation
化学反応の道すじを量子化学計算で自動的に予測する研究室。
AboutAbout the lab
理解と予測が先導する「化学」を実現する。
理論化学研究室は、
研究室が
WPI-ICReDDや
主な
Key terms
- 量子化学計算
- 量子力学にもと
づいて、 分子の 中の 電子の 状態や エネルギーを 計算する 方法 - ポテンシャルエネルギー曲面
- 分子の
形と エネルギーの 関係を、 山や 谷の ある 地形のように 表した もの - 遷移状態
- 反応の
途中で 通る、 エネルギーが いちばん高い峠に あたる 分子の 形 - AFIR法
- 分子に
仮想的な 力を かけて 反応を 起こさせ、 反応の 道すじを 効率よく 探す方 法
NewsLab news
AFIR法で
ベンゼン結晶の 相転移の 経路を 探った 論文が BCSJ Selected Paper に 選出 学生が、
IJSSTE Hokkaido Symposium 2025 で Krishna Puspa Best Poster Award を 受賞 松岡特任准教授が、
分子科学会優秀講演賞と BCSJ Award を 受賞 前田教授が、
フンボルト賞を 受賞 学生が、
日本薬学会第145年会で 学生優秀発表賞 （口頭発表の 部）を 受賞
ResearchResearch themes
化学反応の
*Illustrative image反応経路を自動で探す考え方
反応の
*Illustrative imageGRRMプログラム
2003年から
*Illustrative image人工力誘起反応（AFIR）法
AFIR法を
*Illustrative image光反応の反応経路探索
自動探索を
MembersFaculty
理論化学研究室の
- Professor前田 理
- Project Professor原渕 祐
- Project Associate Professor松岡 和
- Assistant Professor砂賀 彩光
- Project Assistant Professor神名 航
- Project Assistant ProfessorGhorai Sagar
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “Potential Energy Surface for Water” AimNature / CC BY-SA 3.0 (cropped)
- 反応経路を
自動で 探す考え方: “Potential Energy Surface and Corresponding Reaction Coordinate Diagram” AimNature / CC BY-SA 3.0 (cropped) - GRRM
プログラム: “Rack of Cisco Hyperflex HXAF 240c M5 nodes” Btrs / CC BY-SA 4.0 (cropped) - 人工力誘起反応
（AFIR） 法: “Hoveyda-Grubbs-catalyst-from-xtal-2007-3D-balls” Ben Mills / Public domain (cropped) - 光反応の
反応経路探索: “Photochemical immersion well reactor 750 mL” Masohe / CC BY-SA 4.0 (cropped) - Related lab (量子化学研究室): “Benzene IBO” Alicesu / CC BY-SA 4.0 (cropped)
- Related lab (有機金属化学研究室): “Double vac line side view” Polimerek / CC BY-SA 3.0 (cropped)
- Related lab (分子生命化学研究室): “Molecular view of glutamatergic synapse” Maria Voigt and PDB-101 / CC BY 4.0 (cropped)
- Related lab (物理化学研究室): “Nanoscale Plasmonic Resonator Structures ( )” National Institute of Standards and Technology / Public domain (cropped)
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