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Mosquera-Lois, Irea
23  Ergebnisse:
Personensuche X
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1

Machine-learning structural reconstructions for accelerated..:

Mosquera-Lois, Irea ; Kavanagh, Seán R. ; Ganose, Alex M..
npj Computational Materials.  10 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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2

Publisher Correction: Tautomeric mixture coordination enabl..:

Han, Dongyuan ; Wang, Jie ; Agosta, Lorenzo...
Nature.  , 2024
Link: https://doi.org/10.1038/..
 
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3

doped: Python toolkit for robust and repeatable chargeddefe..:

Kavanagh, Seán R. ; Squires, Alexander G. ; Nicolson, Adair...
Journal of Open Source Software.  9 (2024)  96 - p. 6433 , 2024
Link: https://doi.org/10.21105..
 
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4

Cooperative passivation of perovskite solar cells by alkyld..:

Alharbi, Essa A. ; Krishna, Anurag ; Lempesis, Nikolaos...
Joule.  7 (2023)  1 - p. 183-200 , 2023
Link: https://doi.org/10.1016/..
 
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5

Imperfections are not 0 K: free energy of point defects in ..:

Mosquera-Lois, Irea ; Kavanagh, Seán R. ; Klarbring, Johan..
Chemical Society Reviews.  52 (2023)  17 - p. 5812-5826 , 2023
Link: https://doi.org/10.1039/..
 
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6

Identifying the ground state structures of point defects in..:

Mosquera-Lois, Irea ; Kavanagh, Seán R. ; Walsh, Aron.
npj Computational Materials.  9 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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7

Tautomeric mixture coordination enables efficient lead-free..:

Han, Dongyuan ; Wang, Jie ; Agosta, Lorenzo...
Nature.  622 (2023)  7983 - p. 493-498 , 2023
Link: https://doi.org/10.1038/..
 
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8

ShakeNBreak: Navigating the defect configurationallandscape:

Mosquera-Lois, Irea ; Kavanagh, Seán R. ; Walsh, Aron.
Journal of Open Source Software.  7 (2022)  80 - p. 4817 , 2022
Link: https://doi.org/10.21105..
 
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9

TorsiFlex: an automatic generator of torsional conformers. ..:

Ferro-Costas, David ; Mosquera-Lois, Irea ; Fernández-Ramos, Antonio
Journal of Cheminformatics.  13 (2021)  1 - p. , 2021
Link: https://doi.org/10.1186/..
 
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10

Chemical reactivity from the vibrational ground-state level..:

Mosquera-Lois, Irea ; Ferro-Costas, David ; Fernández-Ramos, Antonio
Physical Chemistry Chemical Physics.  22 (2020)  43 - p. 24951-24963 , 2020
Link: https://doi.org/10.1039/..
 
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11

doped: Python toolkit for robust and repeatable charged def..:

Kavanagh, Seán R ; Squires, Alexander G ; Nicolson, Adair...
https://discovery.ucl.ac.uk/id/eprint/10191270/1/10.21105.joss.06433.pdf.  , 2024
Link: https://discovery.ucl.ac..
 
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12

Machine-learning structural reconstructions for accelerated..:

Mosquera-Lois, Irea ; Kavanagh, Seán R ; Ganose, Alex M.
http://arxiv.org/abs/2401.12127.  , 2024
Link: http://arxiv.org/abs/240..
 
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13

Tautomeric Mixture Coordination Enables Efficient Lead-Free..:

Agosta Lorenzo ; Carnevali Virginia ; Ursula Rothlisberger.
https://zenodo.org/record/8409164.  , 2023
Link: https://zenodo.org/recor..
 
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14

Imperfections are not 0 K: free energy of point defects in ..:

Mosquera-Lois, Irea ; Kavanagh, Sean R ; Klarbring, Johan..
Chemical Society Reviews, 0306-0012, 2023, 52:17, s. 5812-5826.  , 2023
Link: http://urn.kb.se/resolve..
 
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15

Imperfections are not 0 K: free energy of point defects in ..:

Mosquera-Lois, Irea ; Kavanagh, Seán R ; Klarbring, Johan..
http://arxiv.org/abs/2307.10451.  , 2023
Link: http://arxiv.org/abs/230..
 
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