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Journal of Chemical Theory and Computation
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May 15, 2020
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids
Pedro Borlido, Jan Doumont, Fabien Tran, et al.
The Journal of Chemical Physics
|
October 15, 2018
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
Fabien Tran, Péter Kovács, Leila Kalantari, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
June 4, 2021
Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals
Abhilash Patra, Subrata Jana, Prasanjit Samal, et al.
The Journal of Chemical Physics
|
February 24, 2020
WIEN2k: An APW+lo program for calculating the properties of solids
Peter Blaha, Karlheinz Schwarz, Fabien Tran, et al.
The Journal of Chemical Physics
|
November 3, 2019
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
Fabien Tran, Jan Doumont, Peter Blaha, et al.
Journal of Chemical Theory and Computation
|
July 16, 2019
Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids
Pedro Borlido, Thorsten Aull, Ahmad W Huran, et al.
The Journal of Chemical Physics
|
December 16, 2019
Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]
Fabien Tran, Jan Doumont, Peter Blaha, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 16, 2014
Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh
Marcella Iannuzzi, Fabien Tran, Roland Widmer, et al.
The Journal of Chemical Physics
|
October 1, 2022
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study
Arghya Ghosh, Subrata Jana, Tomáš Rauch, et al.
The Journal of Chemical Physics
|
September 16, 2021
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari, et al.
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Search research articles
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Showing results (11-20 of 20) with videos related to
Sort By:
Page
of 2
You have reached the last page of results.
This site can display upto 20 results.
Journal of Chemical Theory and Computation
|
May 15, 2020
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids
Pedro Borlido, Jan Doumont, Fabien Tran, et al.
The Journal of Chemical Physics
|
October 15, 2018
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
Fabien Tran, Péter Kovács, Leila Kalantari, et al.
The Journal of Physical Chemistry. C, Nanomaterials and Interfaces
|
June 4, 2021
Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals
Abhilash Patra, Subrata Jana, Prasanjit Samal, et al.
The Journal of Chemical Physics
|
February 24, 2020
WIEN2k: An APW+lo program for calculating the properties of solids
Peter Blaha, Karlheinz Schwarz, Fabien Tran, et al.
The Journal of Chemical Physics
|
November 3, 2019
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
Fabien Tran, Jan Doumont, Peter Blaha, et al.
Journal of Chemical Theory and Computation
|
July 16, 2019
Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids
Pedro Borlido, Thorsten Aull, Ahmad W Huran, et al.
The Journal of Chemical Physics
|
December 16, 2019
Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)]
Fabien Tran, Jan Doumont, Peter Blaha, et al.
Physical Chemistry Chemical Physics : PCCP
|
May 16, 2014
Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh
Marcella Iannuzzi, Fabien Tran, Roland Widmer, et al.
The Journal of Chemical Physics
|
October 1, 2022
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study
Arghya Ghosh, Subrata Jana, Tomáš Rauch, et al.
The Journal of Chemical Physics
|
September 16, 2021
Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals
Fabien Tran, Jan Doumont, Leila Kalantari, et al.
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