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台灣理論計算分子科學學會自2021年起建置一個平台能讓會員們多了解年輕學者的研究方向，促進相互了解。「理論與計算分子科學論壇」將採線上演講方式(Webex)進行，時間訂於每月最後一週的週四晚上6點開始。

T2CoMSA Forum

Speaker: Prof. Daisuke Yokogawa  (Department of Basic Science, The University of Tokyo)

                http://www.dbs.c.u-tokyo.ac.jp/labo/d2_yokogawa_daisuke.html

Title: RISM-SCF-cSED: a hybrid method between quantum mechanical and solvation theories

Time: 6:00pm, April 28, 2022 (GMT+8)

Online registration: https://forms.gle/QrkvBGyDTojeGuP18

Registration deadline: 12:00pm, April 28, 2022 (GMT+8)

Abstract

  In most of the quantum mechanical (QM) calculations, solvation effect seems to be considered as minor effect. However, the solute and solvent interaction sometimes has great effect on the electronic structure of the solute molecule. For example, the solvent polarity is one of the important factors to determine the absorption and emission energies of imaging dyes. Only with the QM calculations in gas phase, it is impossible to discuss the color change of the dyes in solution.

  In this seminar, I’ll introduce the Reference Interaction Site Model (RISM) and the hybrid method between the RISM and QM approaches. Although RISM is a minor theory compared to polarizable continuum model (PCM), it has many interesting characters. By showing the advantages and weak points of RISM and PCM, I want to show how to select a proper solvation theory in the QM calculations with solvation effect.  

If you have any questions, please do not hesitate to contact us.

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台灣理論計算分子科學學會

Taiwan Theoretical and Computational Molecular Sciences Association

Website: http://www.t2comsa.tw/

FB: https://www.facebook.com/t2comsa/

Email: t2comsa@gmail.com

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