Publications by authors named "Xavier Assfeld"

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Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.
Lina Ould Mohamed, Soraya Abtouche, Zeyneb Ghoualem, Xavier Assfeld

J Mol Model· May 2024

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Correction to: Unraveling redox pathways of the disulfide bond in dimethyl disulfide: Ab initio modeling.
Lina Ould Mohamed, Soraya Abtouche, Zeyneb Ghoualem, Xavier Assfeld

J Mol Model· May 2024

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Ultrafast Spectroscopy of Fe(II) Complexes Designed for Solar-Energy Conversion: Current Status and Open Questions.
Cristina Cebrián, Mariachiara Pastore, Antonio Monari, Xavier Assfeld, Philippe C Gros

Chemphyschem· April 2022

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First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases.
Vishal K Jaiswal, Javier Segarra-Martí, Marco Marazzi, Elena Zvereva, Xavier Assfeld

Phys Chem Chem Phys· July 2020

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Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods.
Giovanni Macetti, Erna K Wieduwilt, Xavier Assfeld, Alessandro Genoni

J Chem Theory Comput· June 2020

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Characterization of Conjugation Effects in the Series of Quinoxaline-2-ones by Means of Vibrational Raman Spectroscopy.
Timur I Burganov, Sergey A Katsyuba, Liliya N Islamova, Guzel M Fazleeva, Sirina M Sharipova, Xavier Assfeld

J Phys Chem A· May 2020

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Electronic structure and optical properties of isolated and TiO -grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT.
Syrine Daoudi, Abderrahmane Semmeq, Michael Badawi, Xavier Assfeld, Youssef Arfaoui

J Comput Chem· November 2019

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Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties.
Mohamed Darari, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrián, Kevin Magra, Xavier Assfeld

Dalton Trans· August 2019

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2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra.
Timur I Burganov, Antonio Monari, Sergey A Katsyuba, Vakhid A Mamedov, Nataliya A Zhukova, Xavier Assfeld

J Phys Chem B· July 2019

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Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes.
Kevin Magra, Edoardo Domenichini, Antonio Francés-Monerris, Cristina Cebrián, Marc Beley, Xavier Assfeld

Inorg Chem· April 2019

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Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces.
Antonio Francés-Monerris, Kevin Magra, Mohamed Darari, Cristina Cebrián, Marc Beley, Xavier Assfeld

Inorg Chem· August 2018

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Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy.
Javier Segarra-Martí, Elena Zvereva, Marco Marazzi, Johanna Brazard, Elise Dumont, Xavier Assfeld

J Chem Theory Comput· May 2018

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Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules.
Marco Marazzi, Hugo Gattuso, Antonio Monari, Xavier Assfeld

Front Chem· April 2018

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The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone.
Elena Zvereva, Javier Segarra-Martí, Marco Marazzi, Johanna Brazard, Artur Nenov, Xavier Assfeld

Photochem Photobiol Sci· March 2018

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Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory.
Mariachiara Pastore, Xavier Assfeld, Edoardo Mosconi, Antonio Monari, Thibaud Etienne

J Chem Phys· July 2017

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Iterative stochastic subspace self-consistent field method.
Pierre-François Loos, Jean-Louis Rivail, Xavier Assfeld

J Mol Model· June 2017

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Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells.
Mariachiara Pastore, Thibaut Duchanois, Li Liu, Antonio Monari, Xavier Assfeld

Phys Chem Chem Phys· October 2016

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A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes.
Li Liu, Thibaut Duchanois, Thibaud Etienne, Antonio Monari, Marc Beley, Xavier Assfeld

Phys Chem Chem Phys· May 2016

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Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures.
Hugo Gattuso, Angelo Spinello, Alessio Terenzi, Xavier Assfeld, Giampaolo Barone

J Phys Chem B· March 2016

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Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology.
Hugo Gattuso, Thibaut Duchanois, Vanessa Besancenot, Claire Barbieux, Xavier Assfeld

Front Chem· January 2016

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Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level.
Elise Dumont, Meilani Wibowo, Daniel Roca-Sanjuán, Marco Garavelli, Xavier Assfeld

J Phys Chem Lett· February 2015

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Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory.
Thibaut Véry, David Ambrosek, Miho Otsuka, Christophe Gourlaouen, Xavier Assfeld

Chemistry· September 2014

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Toward a Quantitative Assessment of Electronic Transitions' Charge-Transfer Character.
Thibaud Etienne, Xavier Assfeld, Antonio Monari

J Chem Theory Comput· September 2014

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New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge.
Thibaud Etienne, Xavier Assfeld, Antonio Monari

J Chem Theory Comput· September 2014

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Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not "Float".
Julian Garrec, Antonio Monari, Xavier Assfeld, Lluis M Mir, Mounir Tarek

J Phys Chem Lett· May 2014

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