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Abel Carreras
Abel Carreras
Multiverse Computing
Bestätigte E-Mail-Adresse bei dipc.org
Titel
Zitiert von
Zitiert von
Jahr
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
6322021
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
A Carreras, A Togo, I Tanaka
Computer Physics Communications 221, 221-234, 2017
1332017
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
802019
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
562017
Triangular graphene nanofragments: open-shell character and doping
ME Sandoval-Salinas, A Carreras, D Casanova
Physical Chemistry Chemical Physics 21 (18), 9069-9076, 2019
522019
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
472017
Singlet fission in spiroconjugated dimers
ME Sandoval-Salinas, A Carreras, J Casado, D Casanova
The Journal of chemical physics 150 (20), 2019
262019
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
232018
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
192011
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
182020
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
122019
Pseudosymmetry analysis of molecular orbitals
D Casanova, P Alemany, A Falceto, A Carreras, S Alvarez
Journal of Computational Chemistry 34 (15), 1321-1331, 2013
112013
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
102018
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
102014
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
92019
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
82019
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
52021
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
52016
Theory of Exciton Dynamics in Thermally Activated Delayed Fluorescence
A Carreras, D Casanova
ChemPhotoChem 6 (8), e202200066, 2022
22022
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
12023
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