Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction-Reference-Cited by-同舟云学术

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Published:2018-06-18 Issue:13 Volume:30 Page:4361-4371
ISSN:0897-4756
Container-title:Chemistry of Materials
language:en
Short-container-title:Chem. Mater.

Author:

Yang Jack¹²³,De Sandip⁴,Campbell Josh E.¹,Li Sean²,Ceriotti Michele⁴^ORCID,Day Graeme M.¹^ORCID

Affiliation:

1. Computational System Chemistry, School of Chemistry, University of Southampton, Highfield, Southampton, United Kingdom SO17 1BJ

2. School of Material Science and Engineering, University of New South Wales, Sydney, New South Wales, 2052 Australia

3. Australian Nuclear Science and Technology Organization, New Illawarra Rd, Lucas Heights, New South Wales, 2234 Australia

4. National Center for Computational Design and Discovery of Novel Materials (MARVEL), Laboratory of Computational Science and Modelling, Institute of Materials, Ecole Polytechnique Federale de Lausanne, Lausanne, 1015 Switzerland

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Australian Research Council

Australian Nuclear Science and Technology Organisation

FP7 Ideas: European Research Council

H2020 European Research Council

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.8b01621

Reference40 articles.

1. Computational predictions of energy materials using density functional theory

2. Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

3. Computationally guided discovery of thermoelectric materials

4. Accelerated discovery of two crystal structure types in a complex inorganic phase field

5. A genetic algorithm for predicting the structures of interfaces in multicomponent systems

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