Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?-Reference-Cited by-同舟云学术

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Are Coarse-Grained Structures as Good as Atomistic Ones for Calculating the Electronic Properties of Organic Semiconductors?

Published:2023-05-09 Issue:19 Volume:127 Page:9225-9235
ISSN:1932-7447
Container-title:The Journal of Physical Chemistry C
language:en
Short-container-title:J. Phys. Chem. C

Author:

Roscioni Otello Maria¹^ORCID,Ricci Matteo¹,Zannoni Claudio²^ORCID,D’Avino Gabriele³^ORCID

Affiliation:

1. MaterialX LTD, BS50HE Bristol, United Kingdom

2. Dipartimento di Chimica Industriale “Toso Montanari”, Università di Bologna, Viale Risorgimento 4, IT-40136 Bologna, Italy

3. Grenoble Alpes University, CNRS, Grenoble INP, Institut Néel, 25 rue des Martyrs, 38042 Grenoble, France

Funder

Agence Nationale de la Recherche

H2020 Industrial Leadership

Publisher

American Chemical Society (ACS)

Subject

Surfaces, Coatings and Films,Physical and Theoretical Chemistry,General Energy,Electronic, Optical and Magnetic Materials

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcc.2c08862

Reference86 articles.

1. Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview

2. Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

3. Fast Parallel Algorithms for Short-Range Molecular Dynamics

4. Computer Simulation of Liquids

5. Towardsin SilicoLiquid Crystals. Realistic Transition Temperatures and Physical Properties forn-Cyanobiphenyls via Molecular Dynamics Simulations

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. From Chemical Drawing to Electronic Properties of Semiconducting Polymers in Bulk: A Tool for Chemical Discovery;Journal of Chemical Theory and Computation;2024-04-20

2. Accessing the electronic structure of liquid crystalline semiconductors with bottom-up electronic coarse-graining;Chemical Science;2024

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