Xavier Assfeld
0000-0003-4227-6825
Université de Lorraine
128 papers found
Refreshing results…
Localized Molecular Orbital-Based Embedding Scheme for Correlated Methods
To what extent are the photophysical properties of quinoxaline- and quinoxalinone-based chromophores predictable?
Electronic structure and optical properties of isolated and TiO 2 ‐grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD‐DFT
Toward Luminescent Iron Complexes: Unravelling the Photophysics by Computing Potential Energy Surfaces
Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor
On the orthogonality of states with approximate wavefunctions
Theoretical study of the excited state properties of luminescent phospholes
Impact of thefac/merIsomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes
Computational Modeling of Exciton Localization in Self-Assembled Perylene Helices: Effects of Thermal Motion and Aggregate Size
Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties
Complexation of Ca2+ cation by the lateral chain of Paclitaxel (N-Benzoyl-ß-phenylisoserine): A theoretical study
Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces
Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules
Resolving the Singlet Excited State Manifold of Benzophenone by First-Principles Simulations and Ultrafast Spectroscopy
The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone
Novel quinoxalinone-based push–pull chromophores with highly sensitive emission and absorption properties towards small structural modifications
Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory
Probing halogen–halogen interactions in solution
Fluorene-imidazole dyes excited states from first-principles calculations—Topological insights
Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures
Missing publications? Search for publications with a matching author name.