Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Pártay LB"'
Publikováno v:
Scientific Reports, Vol 8, Iss 1, Pp 1-9 (2018)
Scientific Reports
Scientific Reports
The control of structural and chemical transitions in bimetallic nanoalloys at finite temperatures is one of the challenges for their use in advanced applications. Comparing Nested Sampling and Molecular Dynamics simulations, we investigate the phase
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae98e836523047732c0cad365bb8e9f4
http://link.springer.com/article/10.1038/s41598-018-27308-1
http://link.springer.com/article/10.1038/s41598-018-27308-1
Abstract We review the materials science applications of the nested sampling (NS) method, which was originally conceived for calculating the evidence in Bayesian inference. We describe how NS can be adapted to sample the potential energy surface (PES
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd48202e8274cab60022b4e43c361c0f
http://wrap.warwick.ac.uk/155981/13/WRAP-Nested-sampling-materials-2021.pdf
http://wrap.warwick.ac.uk/155981/13/WRAP-Nested-sampling-materials-2021.pdf
Autor:
Yang M; Department of Chemistry and Institute of Materials Science and Engineering, Washington University in St. Louis, St. Louis, MO 63130, USA. wexler@wustl.edu., Pártay LB; Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK., Wexler RB; Department of Chemistry and Institute of Materials Science and Engineering, Washington University in St. Louis, St. Louis, MO 63130, USA. wexler@wustl.edu.
Publikováno v:
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 May 08; Vol. 26 (18), pp. 13862-13874. Date of Electronic Publication: 2024 May 08.
Autor:
Kloppenburg J; Department of Electrical Engineering and Automation, Aalto University, 02150 Espoo, Finland., Pártay LB; Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom., Jónsson H; Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland., Caro MA; Department of Electrical Engineering and Automation, Aalto University, 02150 Espoo, Finland.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2023 Apr 07; Vol. 158 (13), pp. 134704.
Autor:
Pártay LB; Department of Chemistry, University of Warwick, Coventry, CV4 7AL United Kingdom., Teich EG; Department of Physics, Wellesley College, 106 Central Street, Wellesley, 02481 MA USA., Cersonsky RK; Department of Chemical and Biological Engineering, University of Wisconsin - Madison, 1415 Engineering Drive, Madison, 53706 WI USA.
Publikováno v:
Npj computational materials [NPJ Comput Mater] 2023; Vol. 9 (1), pp. 98. Date of Electronic Publication: 2023 Jun 03.
Autor:
Pártay LB; Department of Chemistry, University of Warwick, Coventry, CV4 7AL, UK. Livia.Bartok-Partay@warwick.ac.uk., Hantal G; Institute of Physics and Materials Science, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, 1190 Vienna, Austria.
Publikováno v:
Soft matter [Soft Matter] 2022 Jul 20; Vol. 18 (28), pp. 5261-5270. Date of Electronic Publication: 2022 Jul 20.
Autor:
Bartók AP; Department of Physics and Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom., Hantal G; Institute of Physics and Materials Science, University of Natural Resources and Life Sciences, Peter-Jordan-Strasse 82, 1190 Vienna, Austria., Pártay LB; Department of Chemistry, University of Warwick, Coventry CV4 7AL, United Kingdom.
Publikováno v:
Physical review letters [Phys Rev Lett] 2021 Jul 02; Vol. 127 (1), pp. 015701.
Autor:
Dorrell J; Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, U.K., Pártay LB; Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, U.K.
Publikováno v:
The journal of physical chemistry. B [J Phys Chem B] 2020 Jul 16; Vol. 124 (28), pp. 6015-6023. Date of Electronic Publication: 2020 Jun 30.
Autor:
Szekeres B; Institute of Chemistry , Eötvös Loránd University , Pázmány Péter sétány 1/A , Budapest H-1117 , Hungary.; Department of Numerical Analysis, Faculty of Informatics , Eötvös Loránd University , Pázmány Péter sétány 1/C , Budapest H-1117 , Hungary., Pártay LB; Department of Chemistry , University of Reading , Whiteknights, Reading RG6 6AD , United Kingdom., Mátyus E; Institute of Chemistry , Eötvös Loránd University , Pázmány Péter sétány 1/A , Budapest H-1117 , Hungary.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2018 Aug 14; Vol. 14 (8), pp. 4353-4359. Date of Electronic Publication: 2018 Jul 30.
Autor:
Rossi K; Physics Department, King's College London, London, WC2R 2LS, United Kingdom., Pártay LB; Department of Chemistry, University of Cambridge, Cambridge, CB2 1EW, United Kingdom.; Department of Chemistry, University of Reading, Whiteknights, Reading, RG6 6AD, United Kingdom., Csányi G; Engineering Department, University of Cambridge, Cambridge, CB2 1PZ, United Kingdom., Baletto F; Physics Department, King's College London, London, WC2R 2LS, United Kingdom. francesca.baletto@kcl.ac.uk.
Publikováno v:
Scientific reports [Sci Rep] 2018 Aug 07; Vol. 8 (1), pp. 11956. Date of Electronic Publication: 2018 Aug 07.