| Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 713 | 2021 |
| DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations A Carreras, A Togo, I Tanaka Computer Physics Communications 221, 221-234, 2017 | 145 | 2017 |
| Cholesteric aggregation at the quinoidal-to-diradical border enabled stable n-doped conductor D Yuan, D Huang, SM Rivero, A Carreras, C Zhang, Y Zou, X Jiao, ... Chem 5 (4), 964-976, 2019 | 80 | 2019 |
| Mode decomposition based on crystallographic symmetry in the band-unfolding method Y Ikeda, A Carreras, A Seko, A Togo, I Tanaka Physical Review B 95 (2), 024305, 2017 | 63 | 2017 |
| Triangular graphene nanofragments: open-shell character and doping ME Sandoval-Salinas, A Carreras, D Casanova Physical Chemistry Chemical Physics 21 (18), 9069-9076, 2019 | 56 | 2019 |
| Atomistic origin of phase stability in oxygen-functionalized MXene: a comparative study A Mishra, P Srivastava, A Carreras, I Tanaka, H Mizuseki, KR Lee, ... The Journal of Physical Chemistry C 121 (34), 18947-18953, 2017 | 49 | 2017 |
| Singlet fission in spiroconjugated dimers ME Sandoval-Salinas, A Carreras, J Casado, D Casanova The Journal of chemical physics 150 (20), 2019 | 28 | 2019 |
| Temperature-dependent phonon spectra of magnetic random solid solutions Y Ikeda, F Körmann, B Dutta, A Carreras, A Seko, J Neugebauer, I Tanaka npj Computational Materials 4 (1), 7, 2018 | 23 | 2018 |
| Calculation of spin–orbit couplings using RASCI spinless one-particle density matrices: Theory and applications A Carreras, H Jiang, P Pokhilko, AI Krylov, PM Zimmerman, D Casanova The Journal of Chemical Physics 153 (21), 2020 | 18 | 2020 |
| Concurrent symmetries: the interplay between local and global molecular symmetries J Echeverría, A Carreras, D Casanova, P Alemany, S Alvarez Chemistry–A European Journal 17 (1), 359-367, 2011 | 18 | 2011 |
| Photophysics of molecular aggregates from excited state diabatization A Carreras, O Uranga-Barandiaran, F Castet, D Casanova Journal of Chemical Theory and Computation 15 (4), 2320-2330, 2019 | 13 | 2019 |
| Effects of Temperature on the Shape and Symmetry of Molecules and Solids A Carreras, E Bernuz, X Marugan, M Llunell, P Alemany Chemistry–A European Journal 25 (3), 673-691, 2019 | 11 | 2019 |
| Pseudosymmetry analysis of molecular orbitals D Casanova, P Alemany, A Falceto, A Carreras, S Alvarez Journal of Computational Chemistry 34 (15), 1321-1331, 2013 | 11 | 2013 |
| Temperature-dependent phonon spectra of magnetic random solid solutions. npj Comput Y Ikeda, F Körmann, B Dutta, A Carreras, A Seko, J Neugebauer, I Tanaka Mater 4 (7), 10.1038, 2018 | 10 | 2018 |
| A fullerene–carbene adduct as a crystalline molecular rotor: remarkable behavior of a spherically-shaped rotator A Lorbach, E Maverick, A Carreras, P Alemany, G Wu, MA Garcia-Garibay, ... Physical Chemistry Chemical Physics 16 (25), 12980-12986, 2014 | 10 | 2014 |
| Charge Delocalization, Oxidation States, and Silver Mobility in the Mixed Silver–Copper Oxide AgCuO2¤ A Carreras, S Conejeros, A Camón, A García, N Casañ-Pastor, ... Inorganic Chemistry 58 (10), 7026-7035, 2019 | 7 | 2019 |
| Short-range DFT energy correction to multiconfigurational wave functions for open-shell systems JA Rodríguez-Jiménez, A Carreras, D Casanova The Journal of Chemical Physics 154 (12), 2021 | 6 | 2021 |
| A push-pull organic dye with a quinoidal thiophene linker: Photophysical properties and solvent effects C Climent, A Carreras, P Alemany, D Casanova Chemical Physics Letters 663, 45-50, 2016 | 5 | 2016 |
| Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence A Carreras, D Casanova ChemPhotoChem 6 (8), e202200066, 2022 | 4 | 2022 |
| Spin–Orbit Couplings of Open-Shell Systems with Restricted Active Space Configuration Interaction JA Rodríguez-Jiménez, A Carreras, D Casanova The Journal of Physical Chemistry A 127 (5), 1206-1218, 2023 | 1 | 2023 |
