Výsledky vyhledávání - "Zimmermann, NER"

Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity

Autor: Zimmermann, NER, Jain, A

Publikováno v: RSC Advances, vol 10, iss 10

Structure characterization and classification is frequently based on local environment information of all or selected atomic sites in the crystal structure. Therefore, reliable and robust procedures to find coordinated neighbors and to evaluate the r

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Matminer: An open source toolkit for materials data mining

Autor: Ward, L, Dunn, A, Faghaninia, A, Zimmermann, NER, Bajaj, S, Wang, Q, Montoya, J, Chen, J, Bystrom, K, Dylla, M, Chard, K, Asta, M, Persson, KA, Snyder, GJ, Foster, I, Jain, A

As materials data sets grow in size and scope, the role of data mining and statistical learning methods to analyze these materials data sets and build predictive models is becoming more important. This manuscript introduces matminer, an open-source,

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History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective

Autor: Zimmermann, NER, Haranczyk, M

Publikováno v: Crystal Growth and Design, vol 16, iss 6
Zimmermann, NER; & Haranczyk, M. (2016). History and Utility of Zeolite Framework-Type Discovery from a Data-Science Perspective. Crystal Growth and Design, 16(6), 3043-3048. doi: 10.1021/acs.cgd.6b00272. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/04d7s88g

© 2016 American Chemical Society. Mature applications such as fluid catalytic cracking and hydrocracking rely critically on early zeolite structures. With a data-driven approach, we find that the discovery of exceptional zeolite framework types arou

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Transport in Nanoporous Materials Including MOFs: The Applicability of Fick's Laws

Autor: Titze, T, Lauerer, A, Heinke, L, Chmelik, C, Zimmermann, NER, Keil, FJ, Ruthven, DM, Kärger, J

Publikováno v: Angewandte Chemie (International ed. in English), vol 54, iss 48
Titze, T; Lauerer, A; Heinke, L; Chmelik, C; Zimmermann, NER; Keil, FJ; et al.(2015). Transport in Nanoporous Materials Including MOFs: The Applicability of Fick's Laws. Angewandte Chemie-International Edition, 54(48), 14580-14583. doi: 10.1002/anie.201506954. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/55w455qw

© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Diffusion in nanoporous host-guest systems is often considered to be too complicated to comply with such "simple" relationships as Fick's first and second law of diffusion. However, it is shown here

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Correction to Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures.

Autor: Pan H, Ganose AM, Horton M, Aykol M, Persson K, Zimmermann NER, Jain A

Publikováno v: Inorganic chemistry [Inorg Chem] 2021 May 17; Vol. 60 (10), pp. 7590. Date of Electronic Publication: 2021 Apr 29.

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Akademický článek

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures.

Autor: Pan H; Lawrence Berkeley National Laboratory, Energy Technologies Area, 1 Cyclotron Road, Berkeley, California 94720, United States., Ganose AM; Lawrence Berkeley National Laboratory, Energy Technologies Area, 1 Cyclotron Road, Berkeley, California 94720, United States., Horton M; Lawrence Berkeley National Laboratory, Energy Technologies Area, 1 Cyclotron Road, Berkeley, California 94720, United States.; Department of Materials Science & Engineering, University of California, Berkeley, California 94720, United States., Aykol M; Lawrence Berkeley National Laboratory, Energy Technologies Area, 1 Cyclotron Road, Berkeley, California 94720, United States., Persson KA; Department of Materials Science & Engineering, University of California, Berkeley, California 94720, United States.; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Zimmermann NER; Lawrence Berkeley National Laboratory, Energy Technologies Area, 1 Cyclotron Road, Berkeley, California 94720, United States., Jain A; Lawrence Berkeley National Laboratory, Energy Technologies Area, 1 Cyclotron Road, Berkeley, California 94720, United States.

Publikováno v: Inorganic chemistry [Inorg Chem] 2021 Feb 01; Vol. 60 (3), pp. 1590-1603. Date of Electronic Publication: 2021 Jan 08.

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Akademický článek

Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity.

Autor: Zimmermann NER; Energy Technology Area, Lawrence Berkeley National Laboratory Berkeley California 94720 USA nils.e.r.zimmermann@gmail.com +49 177 9077 532., Jain A; Energy Technology Area, Lawrence Berkeley National Laboratory Berkeley California 94720 USA.

Publikováno v: RSC advances [RSC Adv] 2020 Feb 07; Vol. 10 (10), pp. 6063-6081. Date of Electronic Publication: 2020 Feb 07 (Print Publication: 2020).

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Akademický článek

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates.

Autor: Zimmermann NER; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Vorselaars B; School of Mathematics and Physics, University of Lincoln, Brayford Pool, Lincoln LN6 7TS, United Kingdom., Espinosa JR; Departmento de Quimica-Fisica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid, 28040 Madrid, Spain., Quigley D; Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom., Smith WR; Department of Mathematics and Statistics, University of Guelph, Guelph, Ontario N1G2W1, Canada., Sanz E; Departmento de Quimica-Fisica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid, 28040 Madrid, Spain., Vega C; Departmento de Quimica-Fisica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid, 28040 Madrid, Spain., Peters B; Department of Chemical Engineering, University of California, Santa Barbara, California 93106, USA.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2018 Jun 14; Vol. 148 (22), pp. 222838.

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Akademický článek

Electrostatic Estimation of Intercalant Jump-Diffusion Barriers Using Finite-Size Ion Models.

Autor: Zimmermann NER, Hannah DC, Rong Z; Department of Materials Science and Engineering, Massachusetts Institute of Technology , Cambridge, Massachusetts 02139, United States., Liu M, Ceder G; Department of Materials Science and Engineering, University of California , Berkeley, California 94720, United States., Haranczyk M, Persson KA; Department of Materials Science and Engineering, University of California , Berkeley, California 94720, United States.

Publikováno v: The journal of physical chemistry letters [J Phys Chem Lett] 2018 Feb 01; Vol. 9 (3), pp. 628-634. Date of Electronic Publication: 2018 Jan 22.

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