| Advanced capabilities for materials modelling with Quantum ESPRESSO P Giannozzi, O Andreussi, T Brumme, O Bunau, MB Nardelli, M Calandra, ... Journal of physics: Condensed matter 29 (46), 465901, 2017 | 6565 | 2017 |
| Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation A Otero-de-la-Roza, D Abbasi-Pérez, V Luaña Computer Physics Communications 182 (10), 2232-2248, 2011 | 745 | 2011 |
| NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 714* | 2020 |
| Critic2: A program for real-space analysis of quantum chemical interactions in solids A Otero-de-la-Roza, ER Johnson, V Luaña Computer Physics Communications 185 (3), 1007-1018, 2014 | 598 | 2014 |
| A benchmark for non-covalent interactions in solids A Otero-De-La-Roza, ER Johnson The Journal of chemical physics 137 (5), 2012 | 369 | 2012 |
| Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data A Otero-de-la-Roza, V Luaña Computer Physics Communications 182 (8), 1708-1720, 2011 | 335 | 2011 |
| Revealing non-covalent interactions in solids: NCI plots revisited A Otero-De-La-Roza, ER Johnson, J Contreras-García Physical Chemistry Chemical Physics 14 (35), 12165-12172, 2012 | 316 | 2012 |
| Critic: a new program for the topological analysis of solid-state electron densities A Otero-de-la-Roza, MA Blanco, AM Pendás, V Luaña Computer Physics Communications 180 (1), 157-166, 2009 | 302 | 2009 |
| Van der Waals interactions in solids using the exchange-hole dipole moment model A Otero-De-La-Roza, ER Johnson The Journal of chemical physics 136 (17), 2012 | 235 | 2012 |
| Non-covalent interactions and thermochemistry using XDM-corrected hybrid and range-separated hybrid density functionals A Otero-De-La-Roza, ER Johnson The Journal of chemical physics 138 (20), 2013 | 172 | 2013 |
| Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies GA DiLabio, ER Johnson, A Otero-de-la-Roza Physical Chemistry Chemical Physics 15 (31), 12821-12828, 2013 | 143 | 2013 |
| Emergent properties of an organic semiconductor driven by its molecular chirality Y Yang, B Rice, X Shi, JR Brandt, R Correa da Costa, GJ Hedley, ... ACS nano 11 (8), 8329-8338, 2017 | 142 | 2017 |
| Origin of Nanoscale Friction Contrast between Supported Graphene, MoS2, and a Graphene/MoS2 Heterostructure MR Vazirisereshk, H Ye, Z Ye, A Otero-De-La-Roza, MQ Zhao, Z Gao, ... Nano letters 19 (8), 5496-5505, 2019 | 124 | 2019 |
| Extreme density-driven delocalization error for a model solvated-electron system ER Johnson, A Otero-De-La-Roza, SG Dale The Journal of chemical physics 139 (18), 2013 | 116 | 2013 |
| Halogen bonding from dispersion-corrected density-functional theory: The role of delocalization error A Otero-De-La-Roza, ER Johnson, GA DiLabio Journal of chemical theory and computation 10 (12), 5436-5447, 2014 | 114 | 2014 |
| Density-functional description of electrides SG Dale, A Otero-de-la-Roza, ER Johnson Physical Chemistry Chemical Physics 16 (28), 14584-14593, 2014 | 92 | 2014 |
| Noncovalent interactions in density functional theory GA DiLabio, A Otero‐de‐la‐Roza Reviews in computational chemistry 29, 1-97, 2016 | 91 | 2016 |
| Equations of state and thermodynamics of solids using empirical corrections in the quasiharmonic approximation A Otero-de-la-Roza, V Luaña Physical Review B 84 (18), 184103, 2011 | 91 | 2011 |
| Many-body dispersion interactions from the exchange-hole dipole moment model A Otero-De-La-Roza, ER Johnson The Journal of chemical physics 138 (5), 2013 | 79 | 2013 |
| Predicting the Relative Solubilities of Racemic and Enantiopure Crystals by Density‐Functional Theory A Otero‐de‐la‐Roza, BH Cao, IK Price, JE Hein, ER Johnson Angewandte Chemie International Edition 53 (30), 7879-7882, 2014 | 67 | 2014 |
