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Fréréric Gendron
Fréréric Gendron
Verified email at cea.fr
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OpenMolcas: From source code to insight
I Fdez. Galván, M Vacher, A Alavi, C Angeli, F Aquilante, J Autschbach, ...
Journal of chemical theory and computation 15 (11), 5925-5964, 2019
3892019
Assessing the exchange coupling in binuclear lanthanide (iii) complexes and the slow relaxation of the magnetization in the antiferromagnetically coupled Dy 2 derivative
CY Chow, H Bolvin, VE Campbell, R Guillot, JW Kampf, W Wernsdorfer, ...
Chemical science 6 (7), 4148-4159, 2015
1082015
Magnetic Properties and Electronic Structure of Neptunyl (VI) Complexes: Wavefunctions, Orbitals, and Crystal‐Field Models
F Gendron, D Páez‐Hernández, FP Notter, B Pritchard, H Bolvin, ...
Chemistry–A European Journal 20 (26), 7994-8011, 2014
912014
Characterization of berkelium (III) dipicolinate and borate compounds in solution and the solid state
MA Silver, SK Cary, JA Johnson, RE Baumbach, AA Arico, M Luckey, ...
Science 353 (6302), aaf3762, 2016
722016
Calculating NMR chemical shifts for paramagnetic metal complexes from first-principles
F Gendron, K Sharkas, J Autschbach
The Journal of Physical Chemistry Letters 6 (12), 2183-2188, 2015
662015
Single-ion 4f element magnetism: an ab-initio look at Ln (COT) 2−
F Gendron, B Pritchard, H Bolvin, J Autschbach
Dalton Transactions 44 (46), 19886-19900, 2015
582015
Magnetic resonance properties of actinyl carbonate complexes and plutonyl (VI)-tris-nitrate
F Gendron, B Pritchard, H Bolvin, J Autschbach
Inorganic Chemistry 53 (16), 8577-8592, 2014
472014
Hexatriynediyl chain spanning two Cp*(dppe) M termini (M= Fe, Ru): evidence for the dependence of electronic and magnetic couplings on the relative orientation of the termini
A Burgun, F Gendron, CJ Sumby, T Roisnel, O Cador, K Costuas, JF Halet, ...
Organometallics 33 (10), 2613-2627, 2014
432014
Iron and Ruthenium σ-Polyynyls of the General Formula [{M(dppe)Cp*}–(CC)n–R]0/+ (M = Fe, Ru): An Experimental and Theoretical Investigation
F Gendron, A Burgun, BW Skelton, AH White, T Roisnel, MI Bruce, ...
Organometallics 31 (19), 6796-6811, 2012
352012
Hysteresis photomodulation via single-crystal-to-single-crystal isomerization of a photochromic chain of dysprosium single-molecule magnets
M Hojorat, H Al Sabea, L Norel, K Bernot, T Roisnel, F Gendron, ...
Journal of the American Chemical Society 142 (2), 931-936, 2019
342019
Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f1 vs 5f2 Actinides
F Gendron, J Autschbach
Journal of Chemical Theory and Computation 12 (11), 5309-5321, 2016
342016
Electronic structure and properties of berkelium iodates
MA Silver, SK Cary, AJ Garza, RE Baumbach, AA Arico, GA Galmin, ...
Journal of the American Chemical Society 139 (38), 13361-13375, 2017
322017
Magnetic Properties and Electronic Structures of Ar3UIV–L Complexes with Ar = C5(CH3)4H or C5H5 and L = CH3, NO, and Cl
F Gendron, B Le Guennic, J Autschbach
Inorganic Chemistry 53 (24), 13174-13187, 2014
292014
Oxidative Dimerization of Arylalkynyl–Ruthenium Complexes
MI Bruce, A Burgun, F Gendron, G Grelaud, JF Halet, BW Skelton
Organometallics 30 (10), 2861-2868, 2011
272011
Luminescence, chiroptical, magnetic and ab initio crystal-field characterizations of an enantiopure helicoidal Yb (III) complex
F Gendron, S Di Pietro, LA Galán, F Riobé, V Placide, L Guy, F Zinna, ...
Inorganic Chemistry Frontiers 8 (4), 914-926, 2021
252021
Low-spin Fe (III) macrocyclic complexes of imidazole-appended 1, 4, 7-Triazacyclononane as paramagnetic probes
PB Tsitovich, F Gendron, AY Nazarenko, BN Livesay, AP Lopez, ...
Inorganic Chemistry 57 (14), 8364-8374, 2018
232018
Chiral Supramolecular Nanotubes of Single‐Chain Magnets
F Houard, Q Evrard, G Calvez, Y Suffren, C Daiguebonne, O Guillou, ...
Angewandte Chemie 132 (2), 790-794, 2020
222020
Magnetic circular dichroism of UCl 6− in the ligand-to-metal charge-transfer spectral region
F Gendron, VE Fleischauer, TJ Duignan, BL Scott, MW Löble, SK Cary, ...
Physical Chemistry Chemical Physics 19 (26), 17300-17313, 2017
222017
Ab initio study of circular dichroism and circularly polarized luminescence of spin-allowed and spin-forbidden transitions: from organic ketones to lanthanide complexes
F Gendron, B Moore II, O Cador, F Pointillart, J Autschbach, B Le Guennic
Journal of Chemical Theory and Computation 15 (7), 4140-4155, 2019
202019
Puzzling Lack of Temperature Dependence of the PuO2 Magnetic Susceptibility Explained According to Ab Initio Wave Function Calculations
F Gendron, J Autschbach
The Journal of Physical Chemistry Letters 8 (3), 673-678, 2017
192017
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