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Theoretical and Computational Chemistry

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Marc Alías Rodríguez

5 results in Authors: Marc Alías Rodríguez

Theoretical and Computational Chemistry

Ultrafast intersystem crossing in xanthone from wavepacket dynamics

Marc Alías Rodríguez, Coen De Graaf, Miquel Huix-Rotllant

Version 3 posted 10 December 2021

662

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Theoretical and Computational Chemistry

Ultrafast spin crossover photochemical mechanism in [Fe(2,2'−bipyridine)3]2+ revealed by quantum dynamics

Marc Alias-Rodriguez, Swarnendu Bhattacharyya, Miquel Huix-Rotllant

Version 2 posted 10 March 2023

246

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1

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Physical Chemistry

Control of iron(II)-tris(2,2'-bipyridine) light-induced excited-state trapping via external electromagnetic fields

Marc Alías-Rodríguez, Miquel Huix-Rotllant

Version 1 posted 30 April 2024

50

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Theoretical and Computational Chemistry

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

Marc ALÍAS RODRÍGUEZ, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

Version 2 posted 19 September 2023

166

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Theoretical and Computational Chemistry

Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy

Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

Version 1 posted 17 June 2022

245

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1

Citations