ARTICLE
|
doi:10.20944/preprints202305.1730.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
DSSC; TDDFT; power conversion efficiency; diphenylamine
Online: 25 May 2023 (03:54:25 CEST)
ARTICLE
|
doi:10.20944/preprints201910.0374.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
conjugated diradicals; DFT; broken symmetry; double exciton state; TDDFT; spin-flip TDDFT; diradical character; NFOD descriptor
Online: 31 October 2019 (15:29:31 CET)
ARTICLE
|
doi:10.20944/preprints202408.2214.v1
Subject:
Physical Sciences,
Chemical Physics
Keywords:
TDDFT; charge-transfer; Graphene; Dopamine; Zwitterion; Quinone
Online: 30 August 2024 (04:57:55 CEST)
ARTICLE
|
doi:10.20944/preprints202110.0274.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
TDDFT; CC2; UV/VIS spectra; vibronic coupling; HR factors; Reorganization Energies
Online: 19 October 2021 (11:58:22 CEST)
ARTICLE
|
doi:10.20944/preprints202312.1956.v1
Subject:
Chemistry And Materials Science,
Theoretical Chemistry
Keywords:
Photocatalytic CO2 reduction; DFT/TDDFT; Pt(II) pincer complexes; T1 excited state electrochemistry, CO2 fixation/activation by Pt
Online: 28 December 2023 (02:09:16 CET)