| MgO phase diagram from first principles in a wide pressure-temperature range AB Belonoshko, S Arapan, R Martonak, A Rosengren Physical Review B 81 (5), 054110, 2010 | 113 | 2010 |
| Large scale and linear scaling DFT with the CONQUEST code A Nakata, JS Baker, SY Mujahed, JTL Poulton, S Arapan, J Lin, Z Raza, ... The Journal of chemical physics 152 (16), 2020 | 81 | 2020 |
| Dynamical stability of body center cubic iron at the Earth’s core conditions W Luo, B Johansson, O Eriksson, S Arapan, P Souvatzis, MI Katsnelson, ... Proceedings of the National Academy of Sciences 107 (22), 9962-9964, 2010 | 70 | 2010 |
| Prediction of incommensurate crystal structure in Ca at high pressure S Arapan, H Mao, R Ahuja Proceedings of the National Academy of Sciences 105 (52), 20627-20630, 2008 | 58 | 2008 |
| Database of novel magnetic materials for high-performance permanent magnet development P Nieves, S Arapan, J Maudes-Raedo, R Marticorena-Sánchez, ... Computational materials science 168, 188-202, 2019 | 45 | 2019 |
| Information-theoretic approach for the discovery of design rules for crystal chemistry CS Kong, W Luo, S Arapan, P Villars, S Iwata, R Ahuja, K Rajan Journal of chemical information and modeling 52 (7), 1812-1820, 2012 | 43 | 2012 |
| Formation of Hybridized Bonds and Stability of at Very High Pressure S Arapan, JS De Almeida, R Ahuja Physical Review Letters 98 (26), 268501, 2007 | 40 | 2007 |
| High-pressure phase transformations in carbonates S Arapan, R Ahuja Physical Review B 82 (18), 184115, 2010 | 38 | 2010 |
| Large-scale DFT simulations with a linear-scaling DFT code CONQUEST on K-computer M Arita, S Arapan, DR Bowler, T Miyazaki Journal of Advanced Simulation in Science and Engineering 1 (1), 87-97, 2014 | 35 | 2014 |
| Temperature-driven α-to-β phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics P Souvatzis, S Arapan, O Eriksson, MI Katsnelson Europhysics letters 96 (6), 66006, 2011 | 34 | 2011 |
| Computational design of rare-earth reduced permanent magnets A Kovacs, J Fischbacher, M Gusenbauer, H Oezelt, HC Herper, ... Engineering 6 (2), 148-153, 2020 | 28 | 2020 |
| An ab initio molecular dynamics study of iron phases at high pressure and temperature AB Belonoshko, S Arapan, A Rosengren Journal of Physics: Condensed Matter 23 (48), 485402, 2011 | 26 | 2011 |
| Spin-lattice model for cubic crystals P Nieves, J Tranchida, S Arapan, D Legut Physical Review B 103 (9), 094437, 2021 | 21 | 2021 |
| Atomistic spin dynamics simulations of the MnAl -phase and its antiphase boundary P Nieves, S Arapan, T Schrefl, S Cuesta-Lopez Physical Review B 96 (22), 224411, 2017 | 17 | 2017 |
| Volume-dependent electron localization in ceria S Arapan, SI Simak, NV Skorodumova Physical Review B 91 (12), 125108, 2015 | 17 | 2015 |
| MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach P Nieves, S Arapan, SH Zhang, AP Kądzielawa, RF Zhang, D Legut Computer Physics Communications 264, 107964, 2021 | 16 | 2021 |
| Electronic structure of Cu3N films studied by soft x-ray spectroscopy A Modin, KO Kvashnina, SM Butorin, L Werme, J Nordgren, S Arapan, ... Journal of Physics: Condensed Matter 20 (23), 235212, 2008 | 16 | 2008 |
| A high-throughput exploration of magnetic materials by using structure predicting methods S Arapan, P Nieves, S Cuesta-López Journal of Applied Physics 123 (8), 2018 | 15 | 2018 |
| Determination of the structural parameters of an incommensurate phase from first principles: The case of Sc-II S Arapan, NV Skorodumova, R Ahuja Physical review letters 102 (8), 085701, 2009 | 14 | 2009 |
| Computational screening of Fe-Ta hard magnetic phases S Arapan, P Nieves, HC Herper, D Legut Physical Review B 101 (1), 014426, 2020 | 13 | 2020 |
