| Nonlocal van der Waals functionals for solids: Choosing an appropriate one F Tran, L Kalantari, B Traoré, X Rocquefelte, P Blaha Physical Review Materials 3 (6), 063602, 2019 | 91 | 2019 |
| Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions F Tran, J Doumont, L Kalantari, AW Huran, MAL Marques, P Blaha Journal of Applied Physics 126 (11), 2019 | 54 | 2019 |
| Bandgap of two-dimensional materials: Thorough assessment of modern exchange–correlation functionals F Tran, J Doumont, L Kalantari, P Blaha, T Rauch, P Borlido, S Botti, ... The Journal of Chemical Physics 155 (10), 2021 | 30 | 2021 |
| Efficient band structure calculation of two-dimensional materials from semilocal density functionals A Patra, S Jana, P Samal, F Tran, L Kalantari, J Doumont, P Blaha The Journal of Physical Chemistry C 125 (20), 11206-11215, 2021 | 24 | 2021 |
| Elucidating the formation and active state of Cu co-catalysts for photocatalytic hydrogen evolution ACDE Jasmin S. Schubert, Leila Kalantari, Andreas Lechner, Ariane Giesriegl ... J. Mater. Chem. A, 2021 | 19 | 2021 |
| Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids F Tran, P Kovács, L Kalantari, GKH Madsen, P Blaha The Journal of Chemical Physics 149 (14), 2018 | 19 | 2018 |
| Density Functional Theory Study of Metal and Metal-Oxide Nucleation and Growth on the Anatase TiO2(101) Surface L Kalantari, F Tran, P Blaha Computation 9 (11), 125, 2021 | 5 | 2021 |
| Computational Study of Y NMR Shielding in Intermetallic Yttrium Compounds L Kalantari, P Blaha, KH Khoo, R Laskowski The Journal of Physical Chemistry C 121 (51), 28454-28461, 2017 | 3 | 2017 |
| Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems L Kalantari, F Tran, P Blaha https://journals.aps.org/prb/abstract/10.1103/PhysRevB.104.155127, 2021 | 1 | 2021 |
| Density Functional Theory Study of Metal and Metal-Oxide Nucleation and Growth on the Anatase TiO2 (101) Surface. Computation 2021, 9, 125 L Kalantari, F Tran, P Blaha Commemorative Issue in Honor of Professor Karlheinz Schwarz on the Occasion …, 2021 | | 2021 |
| Development, test and application of DFT-based methods for low dimensional systems L Kalantari Technische Universität Wien, 2021 | | 2021 |
| Water adsorption on the CuOₓ and NiOₓ attached to the Anatase TiO2 (101) surface by DFT Calculation L Kalantari, P Blaha | | 2020 |
| Water adsorption on CuOₓ and NiOₓ attached to the anatase (101) surface by DFT calculations L Kalantari, P Blaha | | 2019 |
| Nonlocal van der Waals functionals: Which one to use? P Blaha, L Kalantari, F Tran | | 2019 |
| Water Adsorbtion on CuOₓ and NiOₓ clusters Attached to the Anatase TiO₂ (101) Surface by DFT Calculations L Kalantari, J Schubert, A Cherevan, D Eder, P Blaha | | 2019 |
| Water adsorption on CuOₓ and NiOₓ clusters attached to anatase L Kalantari | | 2018 |
| Testing Nonlocal van der Waals Functionals for Layered Materials L Kalantari, F Tran, P Blaha | | 2018 |
| Test and analysis of nonlocal van der Waals density functionals for solids L Kalantari, F Tran, P Blaha | | 2018 |
| Study of Y NMR shielding in intermetallic Yttrium compounds L Kalantari, P Blaha | | 2017 |
| Computational study of Y NMR shielding in intermetallic Y compounds L Kalantari, P Blaha | | 2017 |
P BlahaMaterials Chemistry, TU ViennaVerified email at theochem.tuwien.ac.at
