Fréréric Gendron
Fréréric Gendron
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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
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
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
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
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
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
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
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
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
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
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
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
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
Oxidative Dimerization of Arylalkynyl–Ruthenium Complexes
MI Bruce, A Burgun, F Gendron, G Grelaud, JF Halet, BW Skelton
Organometallics 30 (10), 2861-2868, 2011
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
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
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
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
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
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
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