Search Results - "Butler PWV"

Leveraging general molecular fragments to expand the design space of metal-organic polyhedra.

Authors: Butler PWV Rihm SD Mosbach S et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2026 Jul 29; Vol. 28 (29), pp. 17787-17791. Date of Electronic Publication: 2026 Jul 29.

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

Computational modelling workflows for metal-organic polyhedra in The World Avatar.

Authors: Butler PWV Subramanian A Rihm SD et al.

Source: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2026 Jun 23; Vol. 28 (24), pp. 14828-14838. Date of Electronic Publication: 2026 Jun 23.

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

Inverse Design of Metal-Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation.

Authors: Butler PWV Rihm SD Mosbach S et al.

Source: Journal of chemical information and modeling [J Chem Inf Model] 2026 Apr 13; Vol. 66 (7), pp. 3933-3943. Date of Electronic Publication: 2026 Apr 01.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE

Predictive crystallography at scale: mapping, validating, and learning from 1000 crystal energy landscapes.

Authors: Taylor CR Butler PWV Day GM

Source: Faraday discussions [Faraday Discuss] 2025 Jan 14; Vol. 256 (0), pp. 434-458. 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

The seventh blind test of crystal structure prediction: structure ranking methods.

Authors: Hunnisett LM Francia N Nyman J et al.

Source: Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2024 Dec 01. Date of Electronic Publication: 2024 Dec 01.

Publication Type: Journal Article

Journal Info: Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101609037 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2052-5206 (Electronic) Linking ISSN: 20525192 NLM ISO Abbreviation: Acta Crystallogr B Struct Sci Cryst Eng Mater Subsets: MEDLINE

The seventh blind test of crystal structure prediction: structure generation methods.

Authors: Hunnisett LM Nyman J Francia N et al.

Source: Acta crystallographica Section B, Structural science, crystal engineering and materials [Acta Crystallogr B Struct Sci Cryst Eng Mater] 2024 Dec 01. Date of Electronic Publication: 2024 Dec 01.

Publication Type: Journal Article

Journal Info: Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101609037 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 2052-5206 (Electronic) Linking ISSN: 20525192 NLM ISO Abbreviation: Acta Crystallogr B Struct Sci Cryst Eng Mater Subsets: MEDLINE

Facial Selectivity in Mechanical Bond Formation: Axially Chiral Enantiomers and Geometric Isomers from a Simple Prochiral Macrocycle.

Authors: Gallagher PR Savoini A Saady A et al.

Source: Journal of the American Chemical Society [J Am Chem Soc] 2024 Apr 03; Vol. 146 (13), pp. 9134-9141. Date of Electronic Publication: 2024 Mar 20.

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

Machine-Learned Potentials by Active Learning from Organic Crystal Structure Prediction Landscapes.

Authors: Butler PWV Hafizi R Day GM

Source: The journal of physical chemistry. A [J Phys Chem A] 2024 Feb 08; Vol. 128 (5), pp. 945-957. Date of Electronic Publication: 2024 Jan 26.

Publication Type: Journal Article

Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE; PubMed not MEDLINE

Reducing overprediction of molecular crystal structures via threshold clustering.

Authors: Butler PWV Day GM

Source: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2023 Jun 06; Vol. 120 (23), pp. e2300516120. Date of Electronic Publication: 2023 May 30.

Publication Type: Journal Article

Journal Info: Publisher: National Academy of Sciences Country of Publication: United States NLM ID: 7505876 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1091-6490 (Electronic) Linking ISSN: 00278424 NLM ISO Abbreviation: Proc Natl Acad Sci U S A Subsets: MEDLINE; PubMed not MEDLINE

Self-assembly of M4L4 tetrahedral cages incorporating pendant P[double bond, length as m-dash]S and P[double bond, length as m-dash]Se functionalised ligands.

Authors: Butler PWV Kruger PE Ward JS

Source: Chemical communications (Cambridge, England) [Chem Commun (Camb)] 2019 Aug 22; Vol. 55 (69), pp. 10304-10307.

Publication Type: Journal Article

Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 9610838 Publication Model: Print Cited Medium: Internet ISSN: 1364-548X (Electronic) Linking ISSN: 13597345 NLM ISO Abbreviation: Chem Commun (Camb) Subsets: MEDLINE; PubMed not MEDLINE