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A mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage.Reactivity of Dimeric Tetrazirconium(IV) Wells-Dawson Polyoxometalate toward Dipeptide Hydrolysis Studied by a Combined Experimental and Density Functional Theory Approach.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.Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexesThe active site of low-temperature methane hydroxylation in iron-containing zeolites.Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study.Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions.Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidasesCopper corroles: the question of noninnocence.Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations.Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations.Phosphate Ester Bond Hydrolysis Promoted by Lanthanide-Substituted Keggin-type Polyoxometalates Studied by a Combined Experimental and Density Functional Theory Approach.Multinuclear diffusion NMR spectroscopy and DFT modeling: a powerful combination for unraveling the mechanism of phosphoester bond hydrolysis catalyzed by metal-substituted polyoxometalates.Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory.Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study.The cupric geometry of blue copper proteins is not strained.Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2).Electronic structure and spectrum of UO2 2+ and UO2Cl4 2-.Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes.Hydrolytic activity of vanadate toward serine-containing peptides studied by kinetic experiments and DFT theory.The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systemsLow-Energy States of Manganese–Oxo Corrole and Corrolazine: Multiconfiguration Reference ab Initio CalculationsAccurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenaseEmbedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and ApplicationsSwitching the Spin-Crossover Phenomenon by Ligand Design on Imidazole–Diazineiron(II) ComplexesAtomic Layer Deposition of Tantalum Oxide and Tantalum Silicate from Chloride PrecursorsBis(mu-oxo)dicopper as key intermediate in the catalytic decomposition of nitric oxideA Density Functional Study of the Structure and Stability of CrF(4), CrF(5), and CrF(6)Theoretical models of exchange interactions in dimeric transition-metal complexesRelative energy of the high-(5T2g) and low-(1A1g) spin states of [Fe(H2O)6]2+, [Fe(NH3)6]2+, and [Fe(bpy)3]2+: CASPT2 versus density functional theoryElectronic spectra of uranyl chloride complexes in acetone: a CASSCF/CASPT2 investigationElectronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theoryElectronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio studyFourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrinsUnraveling the mechanisms of carboxyl ester bond hydrolysis catalyzed by a vanadate anionNitrosyl isomerism in amorphous Mn(TPP)(NO) solidsMn@Si14+: a singlet fullerene-like endohedrally doped silicon clusterA Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row MetallocenesMulticonfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems
P50
Q30709236-8BBED603-6F2D-4240-9134-9847A30DA10CQ31027567-5AA21F82-6C6D-4043-B4FF-D6526396DD2CQ31124980-4B816848-8F17-4E29-8C0E-3CFE3225DF99Q33797202-DACB0457-6302-44EF-88D1-F73A263FF16CQ39479889-8A124CD0-150E-412A-AB69-759F889F4128Q40276285-70CF505D-4A6A-43DA-B570-D025F527FB34Q40296954-E68AF3F9-3E78-4268-AA8C-41DA8DC792DAQ41054936-15191E0F-6A92-4F30-8651-6D26DB12D98CQ42851829-E706FD63-4665-4086-B905-DB755E169078Q44973869-07947B3C-A8BD-44D1-AC20-1336B68747BDQ46303933-133FF354-F9A7-4FFB-BF8D-B46390F24DA1Q46486686-BE02FA9F-E9C9-4226-8B35-A8D564ACE057Q46777436-46E2C160-19D4-4146-802F-8A7052B9BBF0Q46800896-04AFC689-C406-4221-B47B-718DFB88E3D9Q48124271-CB8A3852-1BA7-4488-AD80-475DABACC4FBQ49027832-9764F90A-8510-4E64-B611-ED4489D4729AQ50536637-AE73103D-AF53-44E8-968F-0781CB675205Q51626012-5F471E83-F2E8-494A-9A8A-799C47BE725AQ52935612-74395C5A-CE5D-4D66-885F-B9AA3A53A27FQ53101330-18AF18FA-F000-43D0-92E3-F91C66F04EDBQ53154120-5020F760-B1E9-4A47-91E6-C65DF9C78CCEQ57250494-21D66BB3-8F5A-4771-9A06-FC8E4819E159Q58205580-E2D00E0B-54AF-4528-9A08-A292E8A4CA6EQ62108613-A000E568-8114-40B3-B12E-DD867FB23AB0Q62108640-107070DC-4A17-4242-BA59-4295FC3ED59FQ62393186-3114C04E-4286-428C-BF34-54E02085C2E1Q62593083-A0DD98AD-8A93-44D5-9204-800883A3E277Q73597102-A63E70E3-21B9-4FBB-B34A-44ECAA0FD2F1Q74820550-995BCC1E-D9DF-455F-BF92-F8F3886AA94BQ77366567-41B8AC19-DA5A-483C-8D7F-7C57C8A6E865Q79170457-51BFD934-605E-4AAE-A331-A2A8F2C65324Q80298376-414547C3-E021-4CAE-8E15-C62A8CE904BEQ80379148-60354F24-32A5-4828-8BE4-2DE4526007E6Q82388403-BEC2D2AB-A348-430F-AB4C-16A865D28448Q83709266-1BA585C9-90CD-4208-87EF-ED698DB1E4E2Q84940986-64F93599-0364-43A2-BF7E-DF2BBC8F7C90Q85410166-27FE2068-DC2C-44AF-8048-AF6176DFC82CQ86329953-08E03F55-6886-4706-BA2B-6F552D7E5BD8Q86760758-35BC711A-4B5E-422A-BE77-0837F9C6CE85Q86776691-6AB545F7-AFB4-44C0-B3D4-A1A278832F7F
P50
description
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Kristine Pierloot
@ast
Kristine Pierloot
@en
Kristine Pierloot
@es
Kristine Pierloot
@nl
type
label
Kristine Pierloot
@ast
Kristine Pierloot
@en
Kristine Pierloot
@es
Kristine Pierloot
@nl
prefLabel
Kristine Pierloot
@ast
Kristine Pierloot
@en
Kristine Pierloot
@es
Kristine Pierloot
@nl
P1053
F-9479-2012
P106
P31
P496
0000-0002-3196-4940