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Free energy predictions for crystal stability and synthesisability
descriptionPublicationkeyboard_double_arrow_right Article 2022 Sweden Publisher:Royal Society of Chemistry (RSC)Funded by:UKRI | Design rules for defect-t...
UKRI| Design rules for defect-tolerant photovoltaics
Authors: Kasper Tolborg; Johan Klarbring; Alex M. Ganose; Aron Walsh;
doi: 10.1039/d2dd00050d , 10.26434/chemrxiv-2022-vw0dg
doi: 10.1039/d2dd00050d , 10.26434/chemrxiv-2022-vw0dg
Prediction of crystal stability and synthesisability is crucial for accelerated materials design. We discuss modern free energy methods for building more accurate models and data-driven approaches suitable for screening large chemical spaces.
Digital Discoveryarrow_drop_down
Digital Discovery
Article . 2022 . Peer-reviewed
License: CC BY
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Article . 2022 . Peer-reviewed
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Article . 2022 . Peer-reviewed
Data sources: Publikationer från Linköpings universitet
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Article . 2022 . Peer-reviewed
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Article . 2022 . Peer-reviewed
License: CC BY
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Article . 2022 . Peer-reviewed
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Publikationer från Linköpings universitet
Article . 2022 . Peer-reviewed
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Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields
descriptionPublicationkeyboard_double_arrow_right Article 2023Publisher:Royal Society of Chemistry (RSC)Funded by:UKRI | Design rules for defect-t..., UKRI | The Faraday Institution, UKRI | The Materials and Molecul... +1 projects
UKRI| Design rules for defect-tolerant photovoltaics ,
UKRI| The Faraday Institution ,
UKRI| The Materials and Molecular Modelling Hub ,
UKRI| Tier 2 Hub in Materials and Molecular Modelling
Authors: Ju Huang; Seung-Jae Shin; Kasper Tolborg; Alex M. Ganose; +2 Authors
Ju Huang; Seung-Jae Shin; Kasper Tolborg; Alex M. Ganose; Gabriel Krenzer; Aron Walsh;
doi: 10.1039/d3mh00314k , 10.26434/chemrxiv-2023-9dckb
pmid: 37158579
doi: 10.1039/d3mh00314k , 10.26434/chemrxiv-2023-9dckb
pmid: 37158579
Large-scale computer simulations of layered covalent-organic frameworks reveal temporal and spatial fluctuations that can be described as zigzag disorder.
Materials Horizonsarrow_drop_down
Materials Horizons
Article . 2023 . Peer-reviewed
License: CC BY
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https://doi.org/10.26434/chemr...
Article . 2023 . Peer-reviewed
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Materials Horizons
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Article . 2023 . Peer-reviewed
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Band gap opening from displacive instabilities in layered covalent-organic frameworks
descriptionPublicationkeyboard_double_arrow_right Article , Preprint 2022Embargo end date: 01 Jan 2022 United Kingdom Publisher:Royal Society of Chemistry (RSC)Funded by:UKRI | EPSRC and SFI Centre for ..., UKRI | Design rules for defect-t..., UKRI | The Materials and Molecul... +1 projects
UKRI| EPSRC and SFI Centre for Doctoral Training in the Advanced Characterisation of Materials (CDT-ACM) ,
UKRI| Design rules for defect-tolerant photovoltaics ,
UKRI| The Materials and Molecular Modelling Hub ,
UKRI| Tier 2 Hub in Materials and Molecular Modelling
Authors: Ju Huang; Matthias J. Golomb; Seán R. Kavanagh; Kasper Tolborg; +2 Authors
Ju Huang; Matthias J. Golomb; Seán R. Kavanagh; Kasper Tolborg; Alex M. Ganose; Aron Walsh;
doi: 10.1039/d2ta02993f , 10.48550/arxiv.2204.13958
arXiv: http://arxiv.org/abs/2204.13958 , 2204.13958
handle: 10044/1/99159
doi: 10.1039/d2ta02993f , 10.48550/arxiv.2204.13958
arXiv: http://arxiv.org/abs/2204.13958 , 2204.13958
handle: 10044/1/99159
Symmetry breaking in covalent organic frameworks (COFs) lowers the energy and increases the valence to conduction band separation of the material.
downloaddonwloadFull-Text
Imperial College Lon...arrow_drop_down
Imperial College London: Spiral
Article . 2022
License: CC BY
Full-Text: http://hdl.handle.net/10044/1/99159
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Journal of Materials Chemistry A
Article . 2022 . Peer-reviewed
License: CC BY
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Article . 2022
License: CC BY
Data sources: Datacite
arXiv.org e-Print Archive
Preprint . 2022
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arXiv.org e-Print Archive
Preprint . 2022
Data sources: arXiv.org e-Print Archive
Spiral - Imperial College Digital Repository
Article . 2022
License: CC BY
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downloaddonwloadFull-Text
Imperial College Lon...arrow_drop_down
Imperial College London: Spiral
Article . 2022
License: CC BY
Full-Text: http://hdl.handle.net/10044/1/99159
Data sources: Bielefeld Academic Search Engine (BASE)
Journal of Materials Chemistry A
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2022
License: CC BY
Data sources: Datacite
arXiv.org e-Print Archive
Preprint . 2022
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arXiv.org e-Print Archive
Preprint . 2022
Data sources: arXiv.org e-Print Archive
Spiral - Imperial College Digital Repository
Article . 2022
License: CC BY
Data sources: Spiral - Imperial College Digital Repository
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The following results are related to Energy Research. Are you interested to view more results? Visit OpenAIRE - Explore.

3 Research products

download

Free energy predictions for crystal stability and synthesisability
descriptionPublicationkeyboard_double_arrow_right Article 2022 Sweden Publisher:Royal Society of Chemistry (RSC)Funded by:UKRI | Design rules for defect-t...
UKRI| Design rules for defect-tolerant photovoltaics
Authors: Kasper Tolborg; Johan Klarbring; Alex M. Ganose; Aron Walsh;
doi: 10.1039/d2dd00050d , 10.26434/chemrxiv-2022-vw0dg
doi: 10.1039/d2dd00050d , 10.26434/chemrxiv-2022-vw0dg
Prediction of crystal stability and synthesisability is crucial for accelerated materials design. We discuss modern free energy methods for building more accurate models and data-driven approaches suitable for screening large chemical spaces.
Digital Discoveryarrow_drop_down
Digital Discovery
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://doi.org/10.26434/chemr...
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
Publikationer från Linköpings universitet
Article . 2022 . Peer-reviewed
Data sources: Publikationer från Linköpings universitet
Digitala Vetenskapliga Arkivet - Academic Archive On-line
Article . 2022 . Peer-reviewed
Data sources: Digitala Vetenskapliga Arkivet - Academic Archive On-line
linkLink to
shareshareShare
citeCite
addClaim
Please grant OpenAIRE to access and update your ORCID works.
This Research product is the result of merged Research products in OpenAIRE.

You have already added works in your ORCID record related to the merged Research product.
This Research product is the result of merged Research products in OpenAIRE.

You have already added works in your ORCID record related to the merged Research product.
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All Research products
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For further information contact us at helpdesk@openaire.eu
Access Routes
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gold
24
citations 24
popularity Top 10%
influence Top 10%
impulse Top 10%
Powered by BIP!
more_vert
Digital Discoveryarrow_drop_down
Digital Discovery
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://doi.org/10.26434/chemr...
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
Publikationer från Linköpings universitet
Article . 2022 . Peer-reviewed
Data sources: Publikationer från Linköpings universitet
Digitala Vetenskapliga Arkivet - Academic Archive On-line
Article . 2022 . Peer-reviewed
Data sources: Digitala Vetenskapliga Arkivet - Academic Archive On-line
linkLink to
shareshareShare
citeCite
addClaim
Please grant OpenAIRE to access and update your ORCID works.
This Research product is the result of merged Research products in OpenAIRE.

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This Research product is the result of merged Research products in OpenAIRE.

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Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields
descriptionPublicationkeyboard_double_arrow_right Article 2023Publisher:Royal Society of Chemistry (RSC)Funded by:UKRI | Design rules for defect-t..., UKRI | The Faraday Institution, UKRI | The Materials and Molecul... +1 projects
UKRI| Design rules for defect-tolerant photovoltaics ,
UKRI| The Faraday Institution ,
UKRI| The Materials and Molecular Modelling Hub ,
UKRI| Tier 2 Hub in Materials and Molecular Modelling
Authors: Ju Huang; Seung-Jae Shin; Kasper Tolborg; Alex M. Ganose; +2 Authors
Ju Huang; Seung-Jae Shin; Kasper Tolborg; Alex M. Ganose; Gabriel Krenzer; Aron Walsh;
doi: 10.1039/d3mh00314k , 10.26434/chemrxiv-2023-9dckb
pmid: 37158579
doi: 10.1039/d3mh00314k , 10.26434/chemrxiv-2023-9dckb
pmid: 37158579
Large-scale computer simulations of layered covalent-organic frameworks reveal temporal and spatial fluctuations that can be described as zigzag disorder.
Materials Horizonsarrow_drop_down
Materials Horizons
Article . 2023 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://doi.org/10.26434/chemr...
Article . 2023 . Peer-reviewed
License: CC BY NC
Data sources: Crossref
Materials Horizons
Article
Data sources: Europe PubMed Central
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shareshareShare
citeCite
addClaim
Please grant OpenAIRE to access and update your ORCID works.
This Research product is the result of merged Research products in OpenAIRE.

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5
citations 5
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more_vert
Materials Horizonsarrow_drop_down
Materials Horizons
Article . 2023 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://doi.org/10.26434/chemr...
Article . 2023 . Peer-reviewed
License: CC BY NC
Data sources: Crossref
Materials Horizons
Article
Data sources: Europe PubMed Central
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shareshareShare
citeCite
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Please grant OpenAIRE to access and update your ORCID works.
This Research product is the result of merged Research products in OpenAIRE.

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Band gap opening from displacive instabilities in layered covalent-organic frameworks
descriptionPublicationkeyboard_double_arrow_right Article , Preprint 2022Embargo end date: 01 Jan 2022 United Kingdom Publisher:Royal Society of Chemistry (RSC)Funded by:UKRI | EPSRC and SFI Centre for ..., UKRI | Design rules for defect-t..., UKRI | The Materials and Molecul... +1 projects
UKRI| EPSRC and SFI Centre for Doctoral Training in the Advanced Characterisation of Materials (CDT-ACM) ,
UKRI| Design rules for defect-tolerant photovoltaics ,
UKRI| The Materials and Molecular Modelling Hub ,
UKRI| Tier 2 Hub in Materials and Molecular Modelling
Authors: Ju Huang; Matthias J. Golomb; Seán R. Kavanagh; Kasper Tolborg; +2 Authors
Ju Huang; Matthias J. Golomb; Seán R. Kavanagh; Kasper Tolborg; Alex M. Ganose; Aron Walsh;
doi: 10.1039/d2ta02993f , 10.48550/arxiv.2204.13958
arXiv: http://arxiv.org/abs/2204.13958 , 2204.13958
handle: 10044/1/99159
doi: 10.1039/d2ta02993f , 10.48550/arxiv.2204.13958
arXiv: http://arxiv.org/abs/2204.13958 , 2204.13958
handle: 10044/1/99159
Symmetry breaking in covalent organic frameworks (COFs) lowers the energy and increases the valence to conduction band separation of the material.
downloaddonwloadFull-Text
Imperial College Lon...arrow_drop_down
Imperial College London: Spiral
Article . 2022
License: CC BY
Full-Text: http://hdl.handle.net/10044/1/99159
Data sources: Bielefeld Academic Search Engine (BASE)
Journal of Materials Chemistry A
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2022
License: CC BY
Data sources: Datacite
arXiv.org e-Print Archive
Preprint . 2022
Data sources: arXiv.org e-Print Archive
arXiv.org e-Print Archive
Preprint . 2022
Data sources: arXiv.org e-Print Archive
Spiral - Imperial College Digital Repository
Article . 2022
License: CC BY
Data sources: Spiral - Imperial College Digital Repository
linkLink to
shareshareShare
citeCite
addClaim
Please grant OpenAIRE to access and update your ORCID works.
This Research product is the result of merged Research products in OpenAIRE.

You have already added works in your ORCID record related to the merged Research product.
This Research product is the result of merged Research products in OpenAIRE.

You have already added works in your ORCID record related to the merged Research product.
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All Research products
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For further information contact us at helpdesk@openaire.eu
Access Routes
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hybrid
8
citations 8
popularity Top 10%
influence Average
impulse Top 10%
Powered by BIP!
more_vert
downloaddonwloadFull-Text
Imperial College Lon...arrow_drop_down
Imperial College London: Spiral
Article . 2022
License: CC BY
Full-Text: http://hdl.handle.net/10044/1/99159
Data sources: Bielefeld Academic Search Engine (BASE)
Journal of Materials Chemistry A
Article . 2022 . Peer-reviewed
License: CC BY
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2022
License: CC BY
Data sources: Datacite
arXiv.org e-Print Archive
Preprint . 2022
Data sources: arXiv.org e-Print Archive
arXiv.org e-Print Archive
Preprint . 2022
Data sources: arXiv.org e-Print Archive
Spiral - Imperial College Digital Repository
Article . 2022
License: CC BY
Data sources: Spiral - Imperial College Digital Repository
linkLink to
shareshareShare
citeCite
addClaim
Please grant OpenAIRE to access and update your ORCID works.
This Research product is the result of merged Research products in OpenAIRE.

You have already added works in your ORCID record related to the merged Research product.
This Research product is the result of merged Research products in OpenAIRE.

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Energy Research

Free energy predictions for crystal stability and synthesisability

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Band gap opening from displacive instabilities in layered covalent-organic frameworks

Free energy predictions for crystal stability and synthesisability

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Band gap opening from displacive instabilities in layered covalent-organic frameworks

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Energy Research

Free energy predictions for crystal stability and synthesisability

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Band gap opening from displacive instabilities in layered covalent-organic frameworks

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Free energy predictions for crystal stability and synthesisability

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Band gap opening from displacive instabilities in layered covalent-organic frameworks