E-LIB Suche - Ergebnisse für: Timrov, Iurii

1

Orbital-Resolved DFT+U for Molecules and Solids:

Macke, Eric ; Timrov, Iurii ; Marzari, Nicola.
Journal of Chemical Theory and Computation. 20 (2024) 11 - p. 4824-4843 , 2024

Link: https://doi.org/10.1021/..

2

Magnetostriction-Driven Muon Localization in an Antiferroma..:

Bonfà, Pietro ; Onuorah, Ifeanyi John ; Lang, Franz...
Physical Review Letters. 132 (2024) 4 - p. , 2024

Link: https://doi.org/10.1103/..

3

Ternary Oxides of s- and p-Block Metals for Photocatalytic ..:

Gelin, Simon ; Kirchner-Hall, Nicole E. ; Katzbaer, Rowan R....
PRX Energy. 3 (2024) 1 - p. , 2024

Link: https://doi.org/10.1103/..

4

On-site and intersite Hubbard corrections in magnetic monol..:

Haddadi, Fatemeh ; Linscott, Edward ; Timrov, Iurii..
Physical Review Materials. 8 (2024) 1 - p. , 2024

Link: https://doi.org/10.1103/..

5

Hybridization driving distortions and multiferroicity in ra..:

Binci, Luca ; Kotiuga, Michele ; Timrov, Iurii.
Physical Review Research. 5 (2023) 3 - p. , 2023

Link: https://doi.org/10.1103/..

6

Unraveling the effects of inter-site Hubbard interactions i..:

Timrov, Iurii ; Kotiuga, Michele ; Marzari, Nicola
Physical Chemistry Chemical Physics. 25 (2023) 13 - p. 9061-9072 , 2023

Link: https://doi.org/10.1039/..

7

HP – A code for the calculation of Hubbard parameters using..:

Timrov, Iurii ; Marzari, Nicola ; Cococcioni, Matteo
Computer Physics Communications. 279 (2022) - p. 108455 , 2022

Link: https://doi.org/10.1016/..

8

turboMagnon – A code for the simulation of spin-wave spectr..:

Gorni, Tommaso ; Baseggio, Oscar ; Delugas, Pietro..
Computer Physics Communications. 280 (2022) - p. 108500 , 2022

Link: https://doi.org/10.1016/..

9

Correction: Optimizing accuracy and efficacy in data-driven..:

Xiong, Yihuang ; Campbell, Quinn T. ; Fanghanel, Julian...
Energy & Environmental Science. 15 (2022) 4 - p. 1695-1695 , 2022

Link: https://doi.org/10.1039/..

10

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped ..:

Mahajan, Ruchika ; Kashyap, Arti ; Timrov, Iurii
The Journal of Physical Chemistry C. 126 (2022) 33 - p. 14353-14365 , 2022

Link: https://doi.org/10.1021/..

11

Accurate Electronic Properties and Intercalation Voltages o..:

Timrov, Iurii ; Aquilante, Francesco ; Cococcioni, Matteo.
PRX Energy. 1 (2022) 3 - p. , 2022

Link: https://doi.org/10.1103/..

12

Optimizing accuracy and efficacy in data-driven materials d..:

Xiong, Yihuang ; Campbell, Quinn T. ; Fanghanel, Julian...
Energy & Environmental Science. 14 (2021) 4 - p. 2335-2348 , 2021

Link: https://doi.org/10.1039/..

13

Ab Initio Electron-Phonon Interactions in Correlated Electr..:

Zhou, Jin-Jian ; Park, Jinsoo ; Timrov, Iurii...
Physical Review Letters. 127 (2021) 12 - p. , 2021

Link: https://doi.org/10.1103/..

14

Extensive Benchmarking of DFT+U Calculations for Predicting..:

Kirchner-Hall, Nicole E. ; Zhao, Wayne ; Xiong, Yihuang..
Applied Sciences. 11 (2021) 5 - p. 2395 , 2021

Link: https://doi.org/10.3390/..

15

Importance of intersite Hubbard interactions in β−MnO2: A f..:

Mahajan, Ruchika ; Timrov, Iurii ; Marzari, Nicola.
Physical Review Materials. 5 (2021) 10 - p. , 2021

Link: https://doi.org/10.1103/..