Assfeld, Xavier,
![Sudoc [ABES], France](/viaf/images/flags/SUDOC.png "Sudoc [ABES], France")
Xavier Assfeld chercheur
VIAF ID: 2613454 (Personal)
Permalink: http://viaf.org/viaf/2613454
Preferred Forms
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Assfeld
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Xavier
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100 1 _
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Assfeld, Xavier
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100 1 _ ‡a Assfeld, Xavier
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100 1 _
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Assfeld, Xavier
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100 1 _ ‡a Assfeld, Xavier
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100 1 _
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Assfeld, Xavier,
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Xavier Assfeld
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chercheur
4xx's: Alternate Name Forms (3)
5xx's: Related Names (2)
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Laboratoire de Physique et de Chimie théoriques (Nancy ; Metz)
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Université de Lorraine (2012-....)
Works
| Title | Sources |
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| 2,3-(Dibenzimidazol-2-yl)quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra |
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| Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein |
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| Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states |
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| Applications de bases Sturmiennes généralisées à des systèmes moléculaires. |
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| Approche théorique de la réactivité des isonitriles en chimie organique |
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| Approches théoriques pour les cellules photovoltaïques : étude des effets de substitution, du greffage et de la géométrie sur les propriétés optiques des sensibilisateurs |
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| Characterization of Conjugation Effects in the Series of Quinoxaline-2-Ones by Means of Vibrational Raman Spectroscopy |
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| Chimie quantique |
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| Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy To Unravel Complex Structures |
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| Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones |
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| Development of a theoretical method to study the chemical reactivity of solvated complex molecular systems. |
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| Développement d'une méthode théorique pour l'étude de la réactivité chimique des systèmes moléculaires complexes en solution |
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| Développements de la méthode LSCF "ab initio" et d'un champ de forces hydride QM/MM/Madelung pour l'étude de la réactivité dans les zéolithes |
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| DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models |
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| Dimerisation process of silybin-type flavonolignans: insights from theory |
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| Effect of ring strain on disulfide electron attachment |
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| The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. |
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| Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds |
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| Electrostatic interactions in peptides. Polarisation effects due to an α-helix |
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| Etude de phénomènes électroniques de macromolécules à l'aide de méthodes hybrides QM-MM |
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| Etude théorique de réactions chimiques en phase liquide à l'aide du modèle du champ de réaction auto-cohérent |
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| Étude théorique des phénomènes électrochimiques de surfaces et d'interfaces dans les matériaux d'électrodes pour batterie Li-ion. |
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| An experimental and theoretical study of the 13C and 31P chemical shielding tensors in solid O-phosphorylated amino acids |
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| Exploiting the joint action of chemical shielding and heteronuclear dipolar interactions to probe the geometries of strongly hydrogen-bonded silanols |
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| Factors governing electron capture by small disulfide loops in two-cysteine peptides |
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| First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases |
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| Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods |
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| The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study |
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| Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study |
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| Huge Disulfide-Linkage’S Electron Capture Variation Induced by α-Helix Orientation |
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| Hylleraas' variational method with orthogonality restrictions |
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| Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks |
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| Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex |
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| Insight on the interaction of polychlorobiphenyl with nucleic acid-base |
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| Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology. |
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| Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells |
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| Intersulfur Distance Is a Key Factor in Tuning Disulfide Radical Anion Vertical UV−Visible Absorption |
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| Modeling an electronic conductor based on natural peptide sequences. |
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| Multireference space without first solving the configuration interaction problem |
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| Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches |
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| New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties |
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| A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes. |
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| NLO responses of small polymethineimine oligomers: A CCSD |
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| Novel quinoxalinone-based push-pull chromophores with highly sensitive emission and absorption properties towards small structural modifications |
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| On the orthogonality of states with approximate wavefunctions |
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| Optical sum-frequency generation microscopy : application to chiral coordination polymers. |
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| Performances of recently-proposed functionals for describing disulfide radical anions and similar systems |
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| Photosensibilisation de l'ADN : modélisation des interactions entre la lumière et les systèmes moléculaires complexes |
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| Protonation of the side group in beta- and gamma-aminated proline analogues: effects on the conformational preferences |
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| A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects. |
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| Quantum modeling of complex molecular systems, 2015: |
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| Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level. |
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| Revealing successive steps of deprotonation of L- phosphoserine through 13C and 31P chemical shielding tensor fingerprints |
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| Self-Consistent Strictly Localized Orbitals |
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| Simulation moléculaire de monocouches auto-assemblées sur l'or |
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| Simulation of photophysical properties of ruthenium complexes interacting with DNA. |
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| Solvent effects on the geometry and first hyperpolarizability of polymethineimine |
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| Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method. |
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| Study of self-assembled monolayers on gold surfaces by molecular simulation. |
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| Sturmian approach to study photoionization of molecules |
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| Symétrie et structure théorie des groupes en chimie |
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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 |
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| TD-DFT simulation of the properties of the excited states |
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| Theoretical approaches for photovoltaic cells : study of substitution, grafting and geometrical effects on the optical properties of sensitizers. |
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| Theoretical aspects of the reactivity of isocyanides in organic chemistry. |
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| Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain. |
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| Theoretical investigation of the influence of the surface and interface phenomena in materials for Li-ion battery electrodes.. |
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| Theoretical studies of linear and non-linear optical properties of biomolecules. |
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| Theoretical study of chemical reactions in solution by mean of the self-consistent reaction field approach. |
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| Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells. |
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| Theoretical study of the absorption spectrum of a photoisomerizable iron complex |
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| Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins |
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| Toward the understanding of the environmental effects on core ionizations |
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| Treatment of electrostatic interactions in molecular systems : computational study of fluorescent proteins. |
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| Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory |
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| UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺ |
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