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Theory of out of equilibrium light-induced phenomena: general discussion.
Faraday Discuss. 2022 Sep 15;237(0):198-223. doi: 10.1039/d2fd90036j.
Faraday Discuss. 2022.
PMID: 36000296
No abstract available.
Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)3 and Fe(mtz)6.
Alías-Rodríguez M, Huix-Rotllant M, de Graaf C.
Alías-Rodríguez M, et al.
Faraday Discuss. 2022 Sep 15;237(0):93-107. doi: 10.1039/d2fd00027j.
Faraday Discuss. 2022.
PMID: 35770716
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Ultrafast Intersystem Crossing in Xanthone from Wavepacket Dynamics.
Alías-Rodríguez M, de Graaf C, Huix-Rotllant M.
Alías-Rodríguez M, et al.
J Am Chem Soc. 2021 Dec 29;143(51):21474-21477. doi: 10.1021/jacs.1c07039. Epub 2021 Dec 14.
J Am Chem Soc. 2021.
PMID: 34905690
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Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy.
Park W, Alías-Rodríguez M, Cho D, Lee S, Huix-Rotllant M, Choi CH.
Park W, et al. Among authors: alias rodriguez m.
J Chem Theory Comput. 2022 Oct 11;18(10):6240-6250. doi: 10.1021/acs.jctc.2c00746. Epub 2022 Sep 27.
J Chem Theory Comput. 2022.
PMID: 36166346
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Solvent Effects and pH Dependence of the X-ray Absorption Spectra of Proline from Electrostatic Embedding Quantum Mechanics/Molecular Mechanics and Mixed-Reference Spin-Flip Time-dependent Density-Functional Theory.
Alías-Rodríguez M, Bonfrate S, Park W, Ferré N, Choi CH, Huix-Rotllant M.
Alías-Rodríguez M, et al.
J Phys Chem A. 2023 Dec 14;127(49):10382-10392. doi: 10.1021/acs.jpca.3c05070. Epub 2023 Nov 29.
J Phys Chem A. 2023.
PMID: 38019644
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Ultrafast Spin Crossover Photochemical Mechanism in [FeII(2,2'-bipyridine)3]2+] Revealed by Quantum Dynamics.
Alías-Rodríguez M, Bhattacharyya S, Huix-Rotllant M.
Alías-Rodríguez M, et al.
J Phys Chem Lett. 2023 Sep 28;14(38):8571-8576. doi: 10.1021/acs.jpclett.3c02201. Epub 2023 Sep 19.
J Phys Chem Lett. 2023.
PMID: 37725036
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