De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen-Reference-Cited by-同舟云学术

De Novo Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen

Published:2021-08-03 Issue:33 Volume:125 Page:7331-7343
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Marques Gabriel¹^ORCID,Leswing Karl¹,Robertson Tim¹,Giesen David¹,Halls Mathew D.²^ORCID,Goldberg Alexander²,Marshall Kyle³,Staker Joshua³^ORCID,Morisato Tsuguo⁴,Maeshima Hiroyuki⁵,Arai Hideyuki⁵,Sasago Masaru⁵,Fujii Eiji⁵,Matsuzawa Nobuyuki N.⁵^ORCID

Affiliation:

1. Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036, United States

2. Schrödinger Inc., 10201 Wateridge Circle, Suite 220, San Diego, California 92121, United States

3. Schrödinger Inc., 101 SW Main Street, Suite 1300, Portland, Oregon 97204, United States

4. Schrödinger Inc., 13th Floor, Marunouchi Trust Tower North Building, 1-8-1 Marunouchi, Chiyoda-ku, Tokyo 100-0005, Japan

5. Engineering Division, Industrial Solutions Company, Panasonic Corp., 1006 Kadoma, Kadoma, Osaka 571-8506, Japan

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.1c04587

Reference79 articles.

1. Recent Progress of Textile-Based Wearable Electronics: A Comprehensive Review of Materials, Devices, and Applications

2. Toward Environmentally Robust Organic Electronics: Approaches and Applications

3. Lab-on-Skin: A Review of Flexible and Stretchable Electronics for Wearable Health Monitoring

4. Mechanical Properties of Organic Semiconductors for Stretchable, Highly Flexible, and Mechanically Robust Electronics

5. Isono, S.; Satake, T.; Hyakushima, T.; Taki, K.; Sakaida, R.; Kishimura, S.; Hirao, S.; Nomura, K.; Torazawa, N.; Tsutsue, M. In A 0.9 μm Pixel Size Image Sensor Realized by Introducing Organic Photoconductive Film into the BEOL Process, 2013 IEEE International Interconnect Technology Conference; IEEE, 2013; p 6615587.

Cited by 14 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. Hetero-polycyclic aromatic systems: A data-driven investigation of structure–property relationships;Beilstein Journal of Organic Chemistry;2024-07-31

2. Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning;JACS Au;2024-04-10

3. COMPAS-2: a dataset of cata-condensed hetero-polycyclic aromatic systems;Scientific Data;2024-01-19

4. On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data;Journal of Cheminformatics;2023-11-21

5. Reorganization Energy Predictions with Graph Neural Networks Informed by Low-Cost Conformers;The Journal of Physical Chemistry A;2023-04-05