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Rogal, Jutta
101  results:
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1

Machine Learning Classification of Local Environments in Mo..:

Kuroshima, Daisuke ; Kilgour, Michael ; Tuckerman, Mark E..
Journal of Chemical Theory and Computation.  , 2024
Link: https://doi.org/10.1021/..
 
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2

Structural transformations driven by local disorder at inte..:

Liang, Yanyan ; Leines, Grisell Díaz ; Drautz, Ralf.
Physical Review Materials.  8 (2024)  3 - p. , 2024
Link: https://doi.org/10.1103/..
 
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3

Atomistic simulations of diffusion in γ′-strengthened Co-ba..:

Qin, Lin ; Kubacka, Dorota ; Spiecker, Erdmann..
Physical Review Materials.  7 (2023)  1 - p. , 2023
Link: https://doi.org/10.1103/..
 
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4

Geometric Deep Learning for Molecular Crystal Structure Pre..:

Kilgour, Michael ; Rogal, Jutta ; Tuckerman, Mark
Journal of Chemical Theory and Computation.  19 (2023)  14 - p. 4743-4756 , 2023
Link: https://doi.org/10.1021/..
 
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5

Active Site Generation and Deactivation of the Air Electrod..:

Türk, Hanna Christine , 2022
Link: http://nbn-resolving.de/..
 
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6

Machine learning for molecular simulations of crystal nucle..:

Sarupria, Sapna ; Hall, Steven W. ; Rogal, Jutta
MRS Bulletin.  47 (2022)  9 - p. 949-957 , 2022
Link: https://doi.org/10.1557/..
 
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7

Practical guide to replica exchange transition interface sa..:

Hall, Steven W. ; Díaz Leines, Grisell ; Sarupria, Sapna.
The Journal of Chemical Physics.  156 (2022)  20 - p. , 2022
Link: https://doi.org/10.1063/..
 
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8

Controlling polymorphism: general discussion:

Cedeno, Ruel ; Cruz-Cabeza, Aurora ; Drummond-Brydson, Rik...
Faraday Discussions.  235 (2022)  - p. 508-535 , 2022
Link: https://doi.org/10.1039/..
 
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9

Interplay of structural and dynamical heterogeneity in the ..:

Díaz Leines, Grisell ; Michaelides, Angelos ; Rogal, Jutta
Faraday Discussions.  235 (2022)  - p. 406-415 , 2022
Link: https://doi.org/10.1039/..
 
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10

Growing crystals by design: general discussion:

Anderson, Michael ; Bennett, Matthew ; Cedeno, Ruel...
Faraday Discussions.  235 (2022)  - p. 383-405 , 2022
Link: https://doi.org/10.1039/..
 
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11

Template-Induced Precursor Formation in Heterogeneous Nucle..:

Díaz Leines, Grisell ; Rogal, Jutta
Physical Review Letters.  128 (2022)  16 - p. , 2022
Link: https://doi.org/10.1103/..
 
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12

Reaction coordinates in complex systems-a perspective:

Rogal, Jutta
The European Physical Journal B.  94 (2021)  11 - p. , 2021
Link: https://doi.org/10.1140/..
 
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13

Automated free-energy calculation from atomistic simulation:

Menon, Sarath ; Lysogorskiy, Yury ; Rogal, Jutta.
Physical Review Materials.  5 (2021)  10 - p. , 2021
Link: https://doi.org/10.1103/..
 
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14

Mechanism of collective interstitial ordering in Fe–C alloy:

Zhang, Xie ; Wang, Hongcai ; Hickel, Tilmann...
Nature Materials.  19 (2020)  8 - p. 849-854 , 2020
Link: https://doi.org/10.1038/..
 
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15

Trends in elastic properties of Ti–Ta alloys from first-pri..:

Chakraborty, Tanmoy ; Rogal, Jutta
Journal of Physics: Condensed Matter.  33 (2020)  3 - p. 035701 , 2020
Link: https://doi.org/10.1088/..
 
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