| 1 |
Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation
Pierloot K, Phung QM, Ghosh A
Inorganic Chemistry, 59(16), 11493, 2020 |
| 2 |
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
Dong G, Phung QM, Pierloot K, Ryde U
Inorganic Chemistry, 57(24), 15289, 2018 |
| 3 |
Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole-Diazineiron(II) Complexes
Bibi N, de Arruda EGR, Domingo A, Oliveira AA, Galuppo C, Phung QM, Orra NM, Beron F, Paesano A, Pierloot K, Formiga ALB
Inorganic Chemistry, 57(23), 14603, 2018 |
| 4 |
Carbon-supported iron complexes as electrocatalysts for the cogeneration of hydroxylamine and electricity in a NO-H-2 fuel cell: A combined electrochemical and density functional theory study
Sheng X, Alvarez-Gallego Y, Dominguez-Benetton X, Baert K, Hubin A, Zhao HL, Mihaylov TT, Pierloot K, Vankelecom IFJ, Pescarmona PP
Journal of Power Sources, 390, 249, 2018 |
| 5 |
Spectroscopic Identification of the alpha-Fe/alpha-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C-H Bond
Bols ML, Hallaert SD, Snyder BER, Devos J, Plessers D, Rhoda HM, Dusselier M, Schoonheydt RA, Pierloot K, Solomon EI, Sels BF
Journal of the American Chemical Society, 140(38), 12021, 2018 |
| 6 |
Identification of alpha-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations
Hallaert SD, Bols ML, Vanelderen P, Schoonheydt RA, Sels BF, Pierloot K
Inorganic Chemistry, 56(17), 10681, 2017 |
| 7 |
Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity
Jannuzzi SAV, Phung QM, Domingo A, Formiga ALB, Pierloot K
Inorganic Chemistry, 55(11), 5168, 2016 |
| 8 |
Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes
Alcover-Fortuny G, Caballol R, Pierloot K, de Graaf C
Inorganic Chemistry, 55(11), 5274, 2016 |
| 9 |
Molecular Insight from DFT Computations and Kinetic Measurements into the Steric Factors Influencing Peptide Bond Hydrolysis Catalyzed by a Dimeric Zr(IV)-Substituted Keggin Type Polyoxometalate
Mihaylov TT, Ly HGT, Pierloot K, Parac-Vogt TN
Inorganic Chemistry, 55(18), 9316, 2016 |
| 10 |
Phosphate Ester Bond Hydrolysis Promoted by Lanthanide-Substituted Keggin-type Polyoxometalates Studied by a Combined Experimental and Density Functional Theory Approach
Luong TKN, Mihaylov TT, Absillis G, Shestakova P, Pierloot K, Parac-Vogt TN
Inorganic Chemistry, 55(19), 9898, 2016 |
