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Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC20-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsAn Unprecedented Family of Luminescent Iridium(III) Complexes Bearing a Six-Membered Chelated Tridentate C^N^C Ligand.Single molecule multiphotochromism with diarylethenes.Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers.Mutagenic effects induced by the attack of NO2 radical to the guanine-cytosine base pair.Computational insights into the photodeactivation dynamics of phosphors for OLEDs: a perspective.Is the Tamm-Dancoff Approximation Reliable for the Calculation of Absorption and Fluorescence Band Shapes?Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Low-Lying ππ* States of Heteroaromatic Molecules: A Challenge for Excited State Methods.Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD.The calculations of excited-state properties with Time-Dependent Density Functional Theory.Multiphotochromic molecular systems.Accurate simulation of optical properties in dyes.Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.Modeling excitation energy transfer in multi-BODIPY architectures.Is energy transfer limiting multiphotochromism? answers from ab initio quantifications.3-fluoro- and 3,3-difluoro-3,4-dideoxy-KRN7000 analogues as new potent immunostimulator agents: total synthesis and biological evaluation in human invariant natural killer T cells and mice.Assessment of the Accuracy of the Bethe-Salpeter (BSE/GW) Oscillator Strengths.Writing and erasing hidden optical information on covalently modified cellulose paper.Effect of the cation model on the equilibrium structure of poly-L-glutamate in aqueous sodium chloride solution.Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules.On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals.Improving the Accuracy of Excited-State Simulations of BODIPY and Aza-BODIPY Dyes with a Joint SOS-CIS(D) and TD-DFT Approach.Boranil and Related NBO Dyes: Insights From Theory.Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT.Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study.Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model.Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies.Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach.Keto-polymethines: a versatile class of dyes with outstanding spectroscopic properties for in cellulo and in vivo two-photon microscopy imaging.Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution.On the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.Theoretical study of the tautomerism in the one-electron oxidized guanine-cytosine base pair.Electrochemical synthesis and characterisation of alternating tripyridyl-dipyrrole molecular strands with multiple nitrogen-based donor-acceptor binding sites.Design of new triphenylamine-sensitized solar cells: a theoretical approach.Taking up the cyanine challenge with quantum tools.Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.
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description
researcher
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wetenschapper
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հետազոտող
@hy
name
Denis Jacquemin
@ast
Denis Jacquemin
@en
Denis Jacquemin
@es
Denis Jacquemin
@nl
Denis Jacquemin
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type
label
Denis Jacquemin
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Denis Jacquemin
@en
Denis Jacquemin
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Denis Jacquemin
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Denis Jacquemin
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prefLabel
Denis Jacquemin
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Denis Jacquemin
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Denis Jacquemin
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Denis Jacquemin
@nl
Denis Jacquemin
@sl
P1053
E-9020-2011
P106
P31
P3829
P496
0000-0002-4217-0708