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Paper Abstract and Keywords
Presentation 2022-11-11 13:00
[Invited Talk] Computational Chemistry Study on Charge and Exciton Transfer Dynamics in Organic Semiconductors
Hirotaka Kitoh-Nishioka (Kindai Univ.) OME2022-25
Abstract (in Japanese) (See Japanese page) 
(in English) We report theoretical studies on the microscopic mechanisms of charge/exciton transfer dynamics in organic semiconductors with computational chemistry methods, including quantum chemical calculations, molecular dynamics simulations, and semi-classical simulations. This paper is, in particular, devoted to showing the carrier dynamics simulations of a covalent organic framework and quantum dynamics simulations of singlet fission in pentacene crystal.
Keyword (in Japanese) (See Japanese page) 
(in English) Electronic coupling / Carrier mobility / Fragment Molecular Orbital Method / Density Functional Tight-binding / Covalent Organic Framework / Singlet Fission / Semi-classical Simulations /  
Reference Info. IEICE Tech. Rep., vol. 122, no. 249, OME2022-25, pp. 1-6, Nov. 2022.
Paper # OME2022-25 
Date of Issue 2022-11-04 (OME) 
ISSN Online edition: ISSN 2432-6380
All rights are reserved and no part of this publication may be reproduced or transmitted in any form or by any means, electronic or mechanical, including photocopy, recording, or any information storage and retrieval system, without permission in writing from the publisher. Notwithstanding, instructors are permitted to photocopy isolated articles for noncommercial classroom use without fee. (License No.: 10GA0019/12GB0052/13GB0056/17GB0034/18GB0034)
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Conference Information
Committee OME  
Conference Date 2022-11-11 - 2022-11-11 
Place (in Japanese) (See Japanese page) 
Place (in English) KINDAI Univ. 
Topics (in Japanese) (See Japanese page) 
Topics (in English) Organic devices, sensors, etc. 
Paper Information
Registration To OME 
Conference Code 2022-11-OME 
Language Japanese 
Title (in Japanese) (See Japanese page) 
Sub Title (in Japanese) (See Japanese page) 
Title (in English) Computational Chemistry Study on Charge and Exciton Transfer Dynamics in Organic Semiconductors 
Sub Title (in English)  
Keyword(1) Electronic coupling  
Keyword(2) Carrier mobility  
Keyword(3) Fragment Molecular Orbital Method  
Keyword(4) Density Functional Tight-binding  
Keyword(5) Covalent Organic Framework  
Keyword(6) Singlet Fission  
Keyword(7) Semi-classical Simulations  
1st Author's Name Hirotaka Kitoh-Nishioka  
1st Author's Affiliation Kindai University (Kindai Univ.)
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Date Time 2022-11-11 13:00:00 
Presentation Time 45 minutes 
Registration for OME 
Paper # OME2022-25 
Volume (vol) vol.122 
Number (no) no.249 
Page pp.1-6 
Date of Issue 2022-11-04 (OME) 

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