E-LIB Suche - Ergebnisse für: Tran, Fabien

1

Efficient and improved prediction of the band offsets at se..:

Ghosh, Arghya ; Jana, Subrata ; Rauch, Tomáš...
The Journal of Chemical Physics. 157 (2022) 12 - p. , 2022

Link: https://doi.org/10.1063/..

2

What is the optimal mGGA exchange functional for solids?:

Kovács, Péter ; Tran, Fabien ; Blaha, Peter.
The Journal of Chemical Physics. 157 (2022) 9 - p. , 2022

Link: https://doi.org/10.1063/..

3

Correct and Accurate Polymorphic Energy Ordering of Transit..:

Ghosh, Arghya ; Jana, Subrata ; Niranjan, Manish K....
The Journal of Physical Chemistry C. 126 (2022) 34 - p. 14650-14660 , 2022

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

4

Perturbation approach to ab initio effective mass calculati..:

Rubel, Oleg ; Tran, Fabien ; Rocquefelte, Xavier.
Computer Physics Communications. 261 (2021) - p. 107648 , 2021

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

5

Bandgap of two-dimensional materials: Thorough assessment o..:

Tran, Fabien ; Doumont, Jan ; Kalantari, Leila...
The Journal of Chemical Physics. 155 (2021) 10 - p. , 2021

Link: https://doi.org/10.1063/..

6

Efficient Band Structure Calculation of Two-Dimensional Mat..:

Patra, Abhilash ; Jana, Subrata ; Samal, Prasanjit...
The Journal of Physical Chemistry C. 125 (2021) 20 - p. 11206-11215 , 2021

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

7

Density Functional Theory Study of Metal and Metal-Oxide Nu..:

Kalantari, Leila ; Tran, Fabien ; Blaha, Peter
Computation. 9 (2021) 11 - p. 125 , 2021

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

8

Similarity Clustering for Representative Sets of Inorganic ..:

Kovács, Péter ; Tran, Fabien ; Hanbury, Allan.
Journal of Chemical Theory and Computation. 18 (2021) 1 - p. 441-447 , 2021

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

9

WIEN2k: An APW+lo program for calculating the properties of..:

Blaha, Peter ; Schwarz, Karlheinz ; Tran, Fabien...
The Journal of Chemical Physics. 152 (2020) 7 - p. 074101 , 2020

Link: https://doi.org/10.1063/..

10

Validation of Pseudopotential Calculations for the Electron..:

Borlido, Pedro ; Doumont, Jan ; Tran, Fabien..
Journal of Chemical Theory and Computation. 16 (2020) 6 - p. 3620-3627 , 2020

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

11

Exchange-correlation functionals for band gaps of solids: b..:

Borlido, Pedro ; Schmidt, Jonathan ; Huran, Ahmad W....
npj Computational Materials. 6 (2020) 1 - p. , 2020

Link: https://doi.org/10.1038/..

12

Large-Scale Benchmark of Exchange–Correlation Functionals f..:

Borlido, Pedro ; Aull, Thorsten ; Huran, Ahmad W....
Journal of Chemical Theory and Computation. 15 (2019) 9 - p. 5069-5079 , 2019

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

13

Comparative study of the PBE and SCAN functionals: The part..:

Kovács, Péter ; Tran, Fabien ; Blaha, Peter.
The Journal of Chemical Physics. 150 (2019) 16 - p. , 2019

Link: https://doi.org/10.1063/..

14

On the calculation of the bandgap of periodic solids with M..:

Tran, Fabien ; Doumont, Jan ; Blaha, Peter...
The Journal of Chemical Physics. 151 (2019) 16 - p. , 2019

Link: https://doi.org/10.1063/..

15

Semilocal exchange-correlation potentials for solid-state c..:

Tran, Fabien ; Doumont, Jan ; Kalantari, Leila...
Journal of Applied Physics. 126 (2019) 11 - p. , 2019

Link: https://doi.org/10.1063/..