| Large-Scale Benchmark of Exchange–Correlation Functionals for the Determination of Electronic Band Gaps of Solids P Borlido, T Aull, AW Huran, F Tran, MAL Marques, S Botti Journal of chemical theory and computation 15 (9), 5069-5079, 2019 | 214 | 2019 |
| Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning P Borlido, J Schmidt, AW Huran, F Tran, MAL Marques, S Botti npj Computational Materials 6 (1), 1-17, 2020 | 209 | 2020 |
| 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), 110902, 2019 | 54 | 2019 |
| Efficient Automatized Density-Functional Tight-Binding Parametrizations: Application to Group IV Elements AW Huran, C Steigemann, T Frauenheim, B Aradi, MAL Marques Journal of chemical theory and computation 14 (6), 2947-2954, 2018 | 24 | 2018 |
| Structural prediction of stabilized atomically thin tin layers P Borlido, AW Huran, MAL Marques, S Botti npj 2D Materials and Applications 3 (1), 1-5, 2019 | 13 | 2019 |
| Novel two-dimensional silicon–carbon binaries by crystal structure prediction P Borlido, AW Huran, MAL Marques, S Botti Physical Chemistry Chemical Physics 22 (16), 8442-8449, 2020 | 11 | 2020 |
| Spherical aromaticity and electron delocalization in C 8 and B 4 N … B Chaglayan, AW Huran, NB Amor, V Brumas, S Evangelisti, T Leininger Theoretical Chemistry Accounts 138 (1), 1-12, 2019 | 7 | 2019 |
| A Quantum Mechanical Study of the k–j and k′–j′ Vector Correlations for the H + LiH → Li + H2 Reaction AW Huran, L González-Sánchez, S Gomez-Carrasco, J Aldegunde The Journal of Physical Chemistry A 121 (8), 1535-1543, 2017 | 7 | 2017 |
| Atomically Thin Pythagorean Tilings in Two Dimensions AW Huran, HC Wang, A San-Miguel, MAL Marques The Journal of Physical Chemistry Letters 12, 4972-4979, 2021 | 6 | 2021 |
| The Electronic Structure of Beryllium Chains AW Huran, N Ben Amor, S Evangelisti, S Hoyau, T Leininger, V Brumas The Journal of Physical Chemistry A 122 (24), 5321-5332, 2018 | 6 | 2018 |
| Two-dimensional binary metal-oxide quasicrystal approximants AW Huran, HC Wang, MAL Marques 2D Materials, 2021 | 3 | 2021 |
| Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition AW Huran, T Leininger, GL Bendazzoli, S Evangelisti Chemical Physics Letters 664, 120-126, 2016 | 3 | 2016 |
| Tight‐Binding Parameterizations of Ti and Ba Oxides and Their Application for the Prediction of 2D Phases AW Huran, MAL Marques physica status solidi (b) 257 (7), 1900634, 2020 | 2 | 2020 |
Susana Gómez CarrascoUniversity of Salamanca, Faculty of Pharmacy在 usal.es 的电子邮件经过验证
Susana Gómez CarrascoUniversity of Salamanca, Faculty of Pharmacy在 usal.es 的电子邮件经过验证