Abel Carreras
Abel Carreras
確認したメール アドレス: dipc.org
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations
A Carreras, A Togo, I Tanaka
Computer Physics Communications 221, 221-234, 2017
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
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
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
Triangular graphene nanofragments: open-shell character and doping
ME Sandoval-Salinas, A Carreras, D Casanova
Physical Chemistry Chemical Physics 21 (18), 9069-9076, 2019
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
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), 1-7, 2018
Singlet fission in spiroconjugated dimers
ME Sandoval-Salinas, A Carreras, J Casado, D Casanova
The Journal of chemical physics 150 (20), 204306, 2019
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
Pseudosymmetry analysis of molecular orbitals
D Casanova, P Alemany, A Falceto, A Carreras, S Alvarez
Journal of computational chemistry 34 (15), 1321-1331, 2013
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
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
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
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), 214107, 2020
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
Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes
A Carreras, L Fuligni, P Alemany, M Llunell, JM Bofill, W Quapp
Physical Chemistry Chemical Physics 21 (21), 11395-11404, 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), 124116, 2021
Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene
A Mishra, P Srivastava, A Carreras, I Tanaka, H Mizuseki, KR Lee, ...
APS March Meeting Abstracts 2019, X13. 001, 2019
Supporting Information for: Triangular graphene nanofragments: open-shell character and doping
ME Sandoval-Salinas, A Carreras, D Casanova
論文 1–19