Search Results - "Butler KT"

A literature-derived dataset of migration barriers for quantifying ionic transport in battery materials.

Authors: Devi R Balasubramanian A Butler KT et al.

Source: Scientific data [Sci Data] 2025 Dec 05; Vol. 12 (1), pp. 1922. Date of Electronic Publication: 2025 Dec 05.

Publication Type: Journal Article

Journal Info: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101640192 Publication Model: Electronic Cited Medium: Internet ISSN: 2052-4463 (Electronic) Linking ISSN: 20524463 NLM ISO Abbreviation: Sci Data Subsets: MEDLINE; PubMed not MEDLINE

Discovering new photovoltaics using optimal transport theory.

Authors: Walker MAH Zhou Z Ul Islam J et al.

Source: Faraday discussions [Faraday Discuss] 2026 Jul 21. Date of Electronic Publication: 2026 Jul 21.

Publication Type: Journal Article

Journal Info: Publisher: Faraday Division, Royal Society of Chemistry Country of Publication: England NLM ID: 9212301 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1364-5498 (Electronic) Linking ISSN: 13596640 NLM ISO Abbreviation: Faraday Discuss Subsets: MEDLINE

The carbon cost of materials discovery: Can machine learning really accelerate the discovery of new photovoltaics?

Authors: Walker M Butler KT

Source: Materials horizons [Mater Horiz] 2026 Feb 23; Vol. 13 (4), pp. 1993-2004. Date of Electronic Publication: 2026 Feb 23.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101623537 Publication Model: Electronic Cited Medium: Internet ISSN: 2051-6355 (Electronic) Linking ISSN: 20516347 NLM ISO Abbreviation: Mater Horiz Subsets: MEDLINE; PubMed not MEDLINE

Leveraging transfer learning for accurate estimation of ionic migration barriers in solids.

Authors: Devi R Butler KT Sai Gautam G

Source: Npj computational materials [NPJ Comput Mater] 2026; Vol. 12 (1), pp. 88. Date of Electronic Publication: 2026 Feb 02.

Publication Type: Journal Article

Journal Info: Publisher: npg, nature partner journals in partnership with Shanghai Institute of Ceramics, Chinese Academy of Sciences (SICCAS) Country of Publication: England NLM ID: 101776172 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2057-3960 (Electronic) Linking ISSN: 20573960 NLM ISO Abbreviation: NPJ Comput Mater Subsets: PubMed not MEDLINE

Learning radical excited states from sparse data.

Authors: Shen J Walker LE Ma K et al.

Source: Chemical science [Chem Sci] 2025 Aug 12; Vol. 16 (37), pp. 17356-17368. Date of Electronic Publication: 2025 Aug 12 (Print Publication: 2025).

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101545951 Publication Model: eCollection Cited Medium: Print ISSN: 2041-6520 (Print) Linking ISSN: 20416520 NLM ISO Abbreviation: Chem Sci Subsets: PubMed not MEDLINE

Mapping inorganic crystal chemical space.

Authors: Park H Onwuli A Butler KT et al.

Source: Faraday discussions [Faraday Discuss] 2025 Jan 14; Vol. 256 (0), pp. 601-613. Date of Electronic Publication: 2025 Jan 14.

Publication Type: Journal Article

Journal Info: Publisher: Faraday Division, Royal Society of Chemistry Country of Publication: England NLM ID: 9212301 Publication Model: Electronic Cited Medium: Internet ISSN: 1364-5498 (Electronic) Linking ISSN: 13596640 NLM ISO Abbreviation: Faraday Discuss Subsets: MEDLINE; PubMed not MEDLINE

Crystal structure generation with autoregressive large language modeling.

Authors: Antunes LM Butler KT Grau-Crespo R

Source: Nature communications [Nat Commun] 2024 Dec 06; Vol. 15 (1), pp. 10570. Date of Electronic Publication: 2024 Dec 06.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101528555 Publication Model: Electronic Cited Medium: Internet ISSN: 2041-1723 (Electronic) Linking ISSN: 20411723 NLM ISO Abbreviation: Nat Commun Subsets: MEDLINE; PubMed not MEDLINE

Predicting Colloidal Interaction Parameters from Small-Angle X-ray Scattering Curves Using Artificial Neural Networks and Markov Chain Monte Carlo Sampling.

Authors: Wong K Qi R Yang Y et al.

Source: JACS Au [JACS Au] 2024 Sep 09; Vol. 4 (9), pp. 3492-3500. Date of Electronic Publication: 2024 Sep 09 (Print Publication: 2024).

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101775714 Publication Model: eCollection Cited Medium: Internet ISSN: 2691-3704 (Electronic) Linking ISSN: 26913704 NLM ISO Abbreviation: JACS Au Subsets: PubMed not MEDLINE

Machine learning for analysis of experimental scattering and spectroscopy data in materials chemistry.

Authors: Anker AS Butler KT Selvan R et al.

Source: Chemical science [Chem Sci] 2023 Nov 22; Vol. 14 (48), pp. 14003-14019. Date of Electronic Publication: 2023 Nov 22 (Print Publication: 2023).

Publication Type: Journal Article; Review

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101545951 Publication Model: eCollection Cited Medium: Print ISSN: 2041-6520 (Print) Linking ISSN: 20416520 NLM ISO Abbreviation: Chem Sci Subsets: PubMed not MEDLINE

Ultralow work function of the electride Sr3CrN3.

Authors: Wang C Xu M Butler KT et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Apr 13; Vol. 24 (15), pp. 8854-8858. Date of Electronic Publication: 2022 Apr 13.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Origin of Ferroelectricity in Two Prototypical Hybrid Organic-Inorganic Perovskites.

Authors: Li K Li ZG Xu J et al.

Source: Journal of the American Chemical Society [J Am Chem Soc] 2022 Jan 19; Vol. 144 (2), pp. 816-823. Date of Electronic Publication: 2022 Jan 10.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 7503056 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5126 (Electronic) Linking ISSN: 00027863 NLM ISO Abbreviation: J Am Chem Soc Subsets: MEDLINE; PubMed not MEDLINE

Entropy-based active learning of graph neural network surrogate models for materials properties.

Authors: Allotey J Butler KT Thiyagalingam J

Source: The Journal of chemical physics [J Chem Phys] 2021 Nov 07; Vol. 155 (17), pp. 174116.

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Cycling Rate-Induced Spatially-Resolved Heterogeneities in Commercial Cylindrical Li-Ion Batteries.

Authors: Vamvakeros A Matras D Ashton TE et al.

Source: Small methods [Small Methods] 2021 Sep; Vol. 5 (9), pp. e2100512. Date of Electronic Publication: 2021 Aug 16.

Publication Type: Journal Article

Journal Info: Publisher: WILEY-VCH Verlag GmbH & Co. KGaA Country of Publication: Germany NLM ID: 101724536 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2366-9608 (Electronic) Linking ISSN: 23669608 NLM ISO Abbreviation: Small Methods Subsets: MEDLINE; PubMed not MEDLINE

Tilt and shift polymorphism in molecular perovskites.

Authors: Burger S Grover S Butler KT et al.

Source: Materials horizons [Mater Horiz] 2021 Aug 31; Vol. 8 (9), pp. 2444-2450. Date of Electronic Publication: 2021 Aug 31.

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101623537 Publication Model: Electronic Cited Medium: Internet ISSN: 2051-6355 (Electronic) Linking ISSN: 20516347 NLM ISO Abbreviation: Mater Horiz Subsets: MEDLINE

Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study.

Authors: Midgley SD Hamad S Butler KT et al.

Source: The journal of physical chemistry letters [J Phys Chem Lett] 2021 Jun 03; Vol. 12 (21), pp. 5163-5168. Date of Electronic Publication: 2021 May 25.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101526034 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1948-7185 (Electronic) Linking ISSN: 19487185 NLM ISO Abbreviation: J Phys Chem Lett Subsets: MEDLINE; PubMed not MEDLINE

Best practices in machine learning for chemistry.

Authors: Artrith N Butler KT Coudert FX et al.

Source: Nature chemistry [Nat Chem] 2021 Jun; Vol. 13 (6), pp. 505-508.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101499734 Publication Model: Print Cited Medium: Internet ISSN: 1755-4349 (Electronic) Linking ISSN: 17554330 NLM ISO Abbreviation: Nat Chem Subsets: MEDLINE; PubMed not MEDLINE

Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering data.

Authors: Butler KT Le MD Thiyagalingam J et al.

Source: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2021 Apr 27; Vol. 33 (19). Date of Electronic Publication: 2021 Apr 27.

Publication Type: Journal Article

Journal Info: Publisher: IOP Pub Country of Publication: England NLM ID: 101165248 Publication Model: Electronic Cited Medium: Internet ISSN: 1361-648X (Electronic) Linking ISSN: 09538984 NLM ISO Abbreviation: J Phys Condens Matter Subsets: MEDLINE; PubMed not MEDLINE

Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts.

Authors: Moss B Wang Q Butler KT et al.

Source: Nature materials [Nat Mater] 2021 Apr; Vol. 20 (4), pp. 511-517. Date of Electronic Publication: 2021 Jan 11.

Publication Type: Journal Article

Journal Info: Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101155473 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1476-4660 (Electronic) Linking ISSN: 14761122 NLM ISO Abbreviation: Nat Mater Subsets: MEDLINE; PubMed not MEDLINE

Modeling the dielectric constants of crystals using machine learning.

Authors: Morita K Davies DW Butler KT et al.

Source: The Journal of chemical physics [J Chem Phys] 2020 Jul 14; Vol. 153 (2), pp. 024503.

Publication Type: Journal Article

Journal Info: Publisher: American Institute of Physics Country of Publication: United States NLM ID: 0375360 Publication Model: Print Cited Medium: Internet ISSN: 1089-7690 (Electronic) Linking ISSN: 00219606 NLM ISO Abbreviation: J Chem Phys Subsets: MEDLINE; PubMed not MEDLINE

Differentiating the role of organic additives to assemble open framework aluminosilicates using INS spectroscopy.

Authors: Nearchou A Armstrong J Butler KT et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Jul 07; Vol. 22 (25), pp. 14177-14186. Date of Electronic Publication: 2020 Jun 17.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 100888160 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1463-9084 (Electronic) Linking ISSN: 14639076 NLM ISO Abbreviation: Phys Chem Chem Phys Subsets: MEDLINE; PubMed not MEDLINE