| Year |
Citation |
Score |
| 2020 |
Pierloot K, Phung QM, Ghosh A. Electronic Structure of Neutral and Anionic Iron-Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation. Inorganic Chemistry. 59: 11493-11502. PMID 32799474 DOI: 10.1021/Acs.Inorgchem.0C01312 |
0.603 |
|
| 2020 |
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, ... ... Pierloot K, et al. Modern quantum chemistry with [Open]Molcas. The Journal of Chemical Physics. 152: 214117. PMID 32505150 DOI: 10.1063/5.0004835 |
0.334 |
|
| 2019 |
Fernández Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, ... ... Pierloot K, et al. OpenMolcas: From source code to insight. Journal of Chemical Theory and Computation. PMID 31509407 DOI: 10.1021/Acs.Jctc.9B00532 |
0.315 |
|
| 2019 |
Phung QM, Pierloot K. Electronic Structure of N-Bridged High-Valent Diiron-Oxo. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31313861 DOI: 10.1002/Chem.201902766 |
0.403 |
|
| 2019 |
Phung QM, Pierloot K. Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group. Journal of Chemical Theory and Computation. PMID 30995039 DOI: 10.1021/Acs.Jctc.9B00166 |
0.402 |
|
| 2019 |
Feldt M, Phung QM, Pierloot K, Mata RA, Harvey JN. On the Limits of Coupled Cluster Calculations for Non-Heme Iron Complexes. Journal of Chemical Theory and Computation. PMID 30605326 DOI: 10.1021/Acs.Jctc.8B00963 |
0.369 |
|
| 2019 |
Vanquickenborne LG, Vinckier AE, Pierloot K. A Density Functional Study of the Structure and Stability of CrF(4), CrF(5), and CrF(6). Inorganic Chemistry. 35: 1305-1309. PMID 11666324 DOI: 10.1021/Ic941381I |
0.375 |
|
| 2018 |
Guo M, Källman E, Pinjari RV, Carvalho Couto R, Sørensen LK, Lindh R, Pierloot K, Lundberg M. Fingerprinting electronic structure of heme iron by ab initio modeling of metal L-edge X-ray absorption spectra. Journal of Chemical Theory and Computation. PMID 30513204 DOI: 10.1021/Acs.Jctc.8B00658 |
0.353 |
|
| 2018 |
Dong G, Phung QM, Pierloot K, Ryde U. Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods. Inorganic Chemistry. PMID 30500163 DOI: 10.1021/Acs.Inorgchem.8B02590 |
0.431 |
|
| 2018 |
Bibi N, de Arruda EGR, Domingo A, Oliveira AA, Galuppo C, Phung QM, Orra NM, Béron F, Paesano A, Pierloot K, Formiga ALB. Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole-Diazineiron(II) Complexes. Inorganic Chemistry. PMID 30418750 DOI: 10.1021/Acs.Inorgchem.8B02278 |
0.384 |
|
| 2018 |
Phung QM, Pierloot K. The dioxygen adducts of iron and manganese porphyrins: electronic structure and binding energy. Physical Chemistry Chemical Physics : Pccp. 20: 17009-17019. PMID 29901049 DOI: 10.1039/C8Cp03078B |
0.395 |
|
| 2018 |
Parac-Vogt TN, Vandebroek L, De Zitter E, Thi HGL, Conić D, Mihaylov T, Van Meervelt L, Pierloot K, Proost P, Sap A. Protein-assisted formation and stabilization of catalytically active polyoxometalate species. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29797738 DOI: 10.1002/Chem.201802052 |
0.301 |
|
| 2018 |
Phung QM, Feldt M, Harvey JN, Pierloot K. Towards Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach. Journal of Chemical Theory and Computation. PMID 29614218 DOI: 10.1021/Acs.Jctc.8B00057 |
0.391 |
|
| 2018 |
Sheng X, Alvarez-Gallego Y, Dominguez-Benetton X, Baert K, Hubin A, Zhao H, Mihaylov TT, Pierloot K, Vankelecom IF, Pescarmona PP. Carbon-supported iron complexes as electrocatalysts for the cogeneration of hydroxylamine and electricity in a NO-H2 fuel cell: A combined electrochemical and density functional theory study Journal of Power Sources. 390: 249-260. DOI: 10.1016/J.Jpowsour.2018.04.040 |
0.302 |
|
| 2017 |
Phung QM, Domingo A, Pierloot K. Dinuclear Iron(II) Spin Crossover Compounds: A Theoretical Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29068107 DOI: 10.1002/Chem.201704441 |
0.407 |
|
| 2017 |
Hallaert SD, Bols ML, Vanelderen P, Schoonheydt RA, Sels BF, Pierloot K. Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations. Inorganic Chemistry. PMID 28836775 DOI: 10.1021/Acs.Inorgchem.7B01653 |
0.358 |
|
| 2017 |
Dong G, Phung QM, Hallaert SD, Pierloot K, Ryde U. H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods. Physical Chemistry Chemical Physics : Pccp. PMID 28397891 DOI: 10.1039/C7Cp01331K |
0.433 |
|
| 2017 |
Pierloot K, Phung QM, Domingo A. Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory. Journal of Chemical Theory and Computation. 13: 537-553. PMID 28005368 DOI: 10.1021/Acs.Jctc.6B01005 |
0.389 |
|
| 2016 |
Luong TK, Mihaylov TT, Absillis G, Shestakova P, Pierloot K, Parac-Vogt TN. Phosphate Ester Bond Hydrolysis Promoted by Lanthanide-Substituted Keggin-type Polyoxometalates Studied by a Combined Experimental and Density Functional Theory Approach. Inorganic Chemistry. PMID 27657461 DOI: 10.1021/Acs.Inorgchem.6B01802 |
0.375 |
|
| 2016 |
Mihaylov TT, Ly HG, Pierloot K, Parac-Vogt TN. 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. Inorganic Chemistry. PMID 27570876 DOI: 10.1021/Acs.Inorgchem.6B01461 |
0.34 |
|
| 2016 |
Phung QM, Wouters S, Pierloot K. Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study. Journal of Chemical Theory and Computation. 12: 4352-61. PMID 27547847 DOI: 10.1021/Acs.Jctc.6B00714 |
0.416 |
|
| 2016 |
Snyder BE, Vanelderen P, Bols ML, Hallaert SD, Böttger LH, Ungur L, Pierloot K, Schoonheydt RA, Sels BF, Solomon EI. The active site of low-temperature methane hydroxylation in iron-containing zeolites. Nature. 536: 317-21. PMID 27535535 DOI: 10.1038/Nature19059 |
0.326 |
|
| 2016 |
Alcover-Fortuny G, Caballol R, Pierloot K, de Graaf C. Role of the Imide Axial Ligand in the Spin and Oxidation State of Manganese Corrole and Corrolazine Complexes. Inorganic Chemistry. 55: 5274-80. PMID 27163862 DOI: 10.1021/Acs.Inorgchem.6B00194 |
0.43 |
|
| 2016 |
Venturinelli Jannuzzi SA, Phung QM, Domingo A, Formiga AL, Pierloot K. Spin State Energetics and Oxyl Character of Mn-Oxo Porphyrins by Multiconfigurational ab Initio Calculations: Implications on Reactivity. Inorganic Chemistry. 55: 5168-79. PMID 26901395 DOI: 10.1021/Acs.Inorgchem.5B02920 |
0.419 |
|
| 2015 |
Ly HG, Mihaylov T, Absillis G, Pierloot K, Parac-Vogt TN. Reactivity of Dimeric Tetrazirconium(IV) Wells-Dawson Polyoxometalate toward Dipeptide Hydrolysis Studied by a Combined Experimental and Density Functional Theory Approach. Inorganic Chemistry. PMID 26599585 DOI: 10.1021/Acs.Inorgchem.5B02122 |
0.351 |
|
| 2015 |
Luong TK, Shestakova P, Mihaylov TT, Absillis G, Pierloot K, Parac-Vogt TN. Multinuclear diffusion NMR spectroscopy and DFT modeling: a powerful combination for unraveling the mechanism of phosphoester bond hydrolysis catalyzed by metal-substituted polyoxometalates. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 4428-39. PMID 25652658 DOI: 10.1002/Chem.201405810 |
0.362 |
|
| 2015 |
Phung QM, Pourtois G, Swerts J, Pierloot K, Delabie A. Atomic Layer Deposition of Ruthenium on Ruthenium Surfaces: A Theoretical Study Journal of Physical Chemistry C. 119: 6592-6603. DOI: 10.1021/Jp5125958 |
0.304 |
|
| 2014 |
Phung QM, Vancoillie S, Pierloot K. Theoretical Study of the Dissociation Energy of First-Row Metallocenium Ions. Journal of Chemical Theory and Computation. 10: 3681-8. PMID 26588513 DOI: 10.1021/Ct500376C |
0.397 |
|
| 2014 |
Delcey MG, Pierloot K, Phung QM, Vancoillie S, Lindh R, Ryde U. Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase. Physical Chemistry Chemical Physics : Pccp. 16: 7927-38. PMID 24647807 DOI: 10.1039/C4Cp00253A |
0.451 |
|
| 2014 |
Mihaylov TT, Parac-Vogt TN, Pierloot K. A computational study of the glycylserine hydrolysis at physiological pH: a zwitterionic versus anionic mechanism. Organic & Biomolecular Chemistry. 12: 1395-404. PMID 24430931 DOI: 10.1039/C3Ob42372G |
0.348 |
|
| 2014 |
Mihaylov TT, Parac-Vogt TN, Pierloot K. A mechanistic study of the spontaneous hydrolysis of glycylserine as the simplest model for protein self-cleavage. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 456-66. PMID 24311291 DOI: 10.1002/Chem.201303564 |
0.375 |
|
| 2013 |
Coe BJ, Avramopoulos A, Papadopoulos MG, Pierloot K, Vancoillie S, Reis H. Theoretical modelling of photoswitching of hyperpolarisabilities in ruthenium complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 15955-63. PMID 24123546 DOI: 10.1002/Chem.201301380 |
0.435 |
|
| 2013 |
Formiga AL, Vancoillie S, Pierloot K. Electronic spectra of N-heterocyclic pentacyanoferrate(II) complexes in different solvents, studied by multiconfigurational perturbation theory. Inorganic Chemistry. 52: 10653-63. PMID 23992205 DOI: 10.1021/Ic401704R |
0.384 |
|
| 2013 |
Ngan VT, Pierloot K, Nguyen MT. Mn@Si14+: a singlet fullerene-like endohedrally doped silicon cluster. Physical Chemistry Chemical Physics : Pccp. 15: 5493-8. PMID 23474593 DOI: 10.1039/C3Cp43390K |
0.323 |
|
| 2013 |
Phung QM, Vancoillie S, Pourtois G, Swerts J, Pierloot K, Delabie A. Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study Journal of Physical Chemistry C. 117: 19442-19453. DOI: 10.1021/Jp405489W |
0.335 |
|
| 2012 |
Phung QM, Vancoillie S, Pierloot K. A Multiconfigurational Perturbation Theory and Density Functional Theory Study on the Heterolytic Dissociation Enthalpy of First-Row Metallocenes. Journal of Chemical Theory and Computation. 8: 883-92. PMID 26593350 DOI: 10.1021/Ct200875M |
0.401 |
|
| 2012 |
Kurtikyan TS, Hayrapetyan VA, Martirosyan GG, Ghazaryan RK, Iretskii AV, Zhao H, Pierloot K, Ford PC. Nitrosyl isomerism in amorphous Mn(TPP)(NO) solids. Chemical Communications (Cambridge, England). 48: 12088-90. PMID 23143019 DOI: 10.1039/C2Cc37337H |
0.362 |
|
| 2012 |
Mihaylov T, Parac-Vogt T, Pierloot K. Unraveling the mechanisms of carboxyl ester bond hydrolysis catalyzed by a vanadate anion. Inorganic Chemistry. 51: 9619-28. PMID 22954289 DOI: 10.1021/Ic300620B |
0.401 |
|
| 2012 |
Ho PH, Mihaylov T, Pierloot K, Parac-Vogt TN. Hydrolytic activity of vanadate toward serine-containing peptides studied by kinetic experiments and DFT theory. Inorganic Chemistry. 51: 8848-59. PMID 22845736 DOI: 10.1021/Ic300761G |
0.346 |
|
| 2012 |
Vancoillie S, Hendrickx M, Nguyen MT, Pierloot K, Ceulemans A, Mack J, Kobayashi N. Fourteen-electron ring model and the anomalous magnetic circular dichroism of meso-triarylsubporphyrins. The Journal of Physical Chemistry. A. 116: 3960-7. PMID 22435833 DOI: 10.1021/Jp302623Q |
0.367 |
|
| 2012 |
Zhao H, Pierloot K, Langner EH, Swarts JC, Conradie J, Ghosh A. Low-energy states of manganese-oxo corrole and corrolazine: multiconfiguration reference ab initio calculations. Inorganic Chemistry. 51: 4002-6. PMID 22432719 DOI: 10.1021/Ic201972F |
0.571 |
|
| 2012 |
Delabie A, Sioncke S, Rip J, Elshocht SV, Pourtois G, Mueller M, Beckhoff B, Pierloot K. Reaction mechanisms for atomic layer deposition of aluminum oxide on semiconductor substrates Journal of Vacuum Science and Technology. 30. DOI: 10.1116/1.3664090 |
0.334 |
|
| 2012 |
Phung QM, Vancoillie S, Delabie A, Pourtois G, Pierloot K. Ruthenocene and cyclopentadienyl pyrrolyl ruthenium as precursors for ruthenium atomic layer deposition: a comparative study of dissociation enthalpies Theoretical Chemistry Accounts. 131: 1238. DOI: 10.1007/S00214-012-1238-3 |
0.396 |
|
| 2011 |
Radoń M, Broclawik E, Pierloot K. DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer? Journal of Chemical Theory and Computation. 7: 898-908. PMID 26606340 DOI: 10.1021/Ct1006168 |
0.341 |
|
| 2011 |
Sauri V, Serrano-Andrés L, Shahi AR, Gagliardi L, Vancoillie S, Pierloot K. Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study. Journal of Chemical Theory and Computation. 7: 153-68. PMID 26606229 DOI: 10.1021/Ct100478D |
0.402 |
|
| 2011 |
Vancoillie S, Zhao H, Tran VT, Hendrickx MF, Pierloot K. Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems. Journal of Chemical Theory and Computation. 7: 3961-77. PMID 26598342 DOI: 10.1021/Ct200597H |
0.409 |
|
| 2011 |
Delabie A, Sioncke S, Rip J, Elshocht SV, Caymax M, Pourtois G, Pierloot K. Mechanisms for the trimethylaluminum reaction in aluminum oxide atomic layer deposition on sulfur passivated germanium Journal of Physical Chemistry C. 115: 17523-17532. DOI: 10.1021/Jp206070Y |
0.343 |
|
| 2011 |
Radoń M, Pierloot K. Correction to “Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations” The Journal of Physical Chemistry A. 115: 7871-7871. DOI: 10.1021/Jp2018633 |
0.317 |
|
| 2011 |
Pierloot K. Transition metals compounds: Outstanding challenges for multiconfigurational methods International Journal of Quantum Chemistry. 111: 3291-3301. DOI: 10.1002/Qua.23029 |
0.341 |
|
| 2010 |
Vancoillie S, Zhao H, Radoń M, Pierloot K. Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models. Journal of Chemical Theory and Computation. 6: 576-82. PMID 26617311 DOI: 10.1021/Ct900567C |
0.403 |
|
| 2010 |
Pierloot K, Zhao H, Vancoillie S. Copper corroles: the question of noninnocence. Inorganic Chemistry. 49: 10316-29. PMID 20964313 DOI: 10.1021/Ic100866Z |
0.431 |
|
| 2010 |
Vancoillie S, Chalupský J, Ryde U, Solomon EI, Pierloot K, Neese F, Rulísek L. Multireference ab initio calculations of g tensors for trinuclear copper clusters in multicopper oxidases. The Journal of Physical Chemistry. B. 114: 7692-702. PMID 20469875 DOI: 10.1021/Jp103098R |
0.41 |
|
| 2010 |
Radoń M, Broclawik E, Pierloot K. Electronic structure of selected FeNO7 complexes in heme and non-heme architectures: a density functional and multireference ab initio study. The Journal of Physical Chemistry. B. 114: 1518-28. PMID 20047294 DOI: 10.1021/Jp910220R |
0.419 |
|
| 2009 |
Vancoillie S, Rulísek L, Neese F, Pierloot K. Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculations. The Journal of Physical Chemistry. A. 113: 6149-57. PMID 19413285 DOI: 10.1021/Jp900822V |
0.397 |
|
| 2009 |
Vancoillie S, Pierloot K. A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex Theoretical Chemistry Accounts. 124: 251-259. DOI: 10.1007/S00214-009-0605-1 |
0.393 |
|
| 2008 |
Radoń M, Pierloot K. Binding of CO, NO, and O2 to heme by density functional and multireference ab initio calculations. The Journal of Physical Chemistry. A. 112: 11824-32. PMID 18942804 DOI: 10.1021/Jp806075B |
0.392 |
|
| 2008 |
Malmqvist PA, Pierloot K, Shahi AR, Cramer CJ, Gagliardi L. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems. The Journal of Chemical Physics. 128: 204109. PMID 18513012 DOI: 10.1063/1.2920188 |
0.349 |
|
| 2008 |
Vancoillie S, Pierloot K. Multiconfigurational g tensor calculations as a probe for the covalency of the copper-ligand bonds in copper(II) complexes: [CuCl4]2-, [Cu(NH3)4]2+, and plastocyanin. The Journal of Physical Chemistry. A. 112: 4011-9. PMID 18386853 DOI: 10.1021/Jp711345N |
0.431 |
|
| 2008 |
Pierloot K, Vancoillie S. Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory. The Journal of Chemical Physics. 128: 034104. PMID 18205485 DOI: 10.1063/1.2820786 |
0.415 |
|
| 2007 |
Vancoillie S, Malmqvist PA, Pierloot K. Calculation of EPR g tensors for transition-metal complexes based on multiconfigurational perturbation theory (CASPT2). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1803-15. PMID 17647251 DOI: 10.1002/Cphc.200700128 |
0.402 |
|
| 2007 |
Pierloot K, van Besien E, van Lenthe E, Baerends EJ. Electronic spectrum of UO2(2+) and [UO2Cl4]2- calculated with time-dependent density functional theory. The Journal of Chemical Physics. 126: 194311. PMID 17523808 DOI: 10.1063/1.2735297 |
0.447 |
|
| 2006 |
Pierloot K, Vancoillie S. Relative 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 theory. The Journal of Chemical Physics. 125: 124303. PMID 17014170 DOI: 10.1063/1.2353829 |
0.37 |
|
| 2006 |
van Besien E, Pierloot K, Görller-Walrand C. Electronic spectra of uranyl chloride complexes in acetone: a CASSCF/CASPT2 investigation. Physical Chemistry Chemical Physics : Pccp. 8: 4311-9. PMID 16986074 DOI: 10.1039/B607026D |
0.41 |
|
| 2005 |
Pierloot K, van Besien E. Electronic structure and spectrum of UO2 2+ and UO2Cl4 2-. The Journal of Chemical Physics. 123: 204309. PMID 16351258 DOI: 10.1063/1.2121608 |
0.408 |
|
| 2005 |
Pierloot K. IX – Calculations of Electronic Spectra of Transition Metal Complexes Theoretical and Computational Chemistry. 16: 279-315. DOI: 10.1016/S1380-7323(05)80026-3 |
0.442 |
|
| 2005 |
Pacco A, Parac-Vogt TN, van Besien E, Pierloot K, Görller-Walrand C, Binnemans K. Lanthanide(III)-Induced Conversion of 12-Metallacrown-4 to 5-Metallacrown-5 Complexes in Solution European Journal of Inorganic Chemistry. 2005: 3303-3310. DOI: 10.1002/Ejic.200500241 |
0.327 |
|
| 2004 |
Groothaert MH, Lievens K, Van Bokhoven JA, Battiston AA, Weckhuysen BM, Pierloot K, Schoonheydt RA. Bis(μ-OXO)dicopper as intermediate in the catalytic decomposition of No over Cu-ZSM-5 Studies in Surface Science and Catalysis. 154: 2449-2457. DOI: 10.1016/S0167-2991(04)80510-X |
0.325 |
|
| 2003 |
Groothaert MH, Lievens K, van Bokhoven JA, Battiston AA, Weckhuysen BM, Pierloot K, Schoonheydt RA. Bis(mu-oxo)dicopper as key intermediate in the catalytic decomposition of nitric oxide. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 4: 626-30. PMID 12836487 DOI: 10.1002/Cphc.200300746 |
0.302 |
|
| 2003 |
Pierloot K. The CASPT2 method in inorganic electronic spectroscopy: from ionic transition metal to covalent actinide complexes∗ Molecular Physics. 101: 2083-2094. DOI: 10.1080/0026897031000109356 |
0.377 |
|
| 2003 |
Groothaert MH, Pierloot K, Delabie A, Schoonheydt RA. Identification of Cu(II) coordination structures in Cu-ZSM-5, based on a DFT/ab initio assignment of the EPR spectra Physical Chemistry Chemical Physics. 5: 2135-2144. DOI: 10.1039/B301120H |
0.337 |
|
| 2002 |
Delabie A, Pierloot K, Groothaert MH, Weckhuysen BM, Schoonheydt RA. The siting of Cu(II) in mordenite: A theoretical spectroscopic study Physical Chemistry Chemical Physics. 4: 134-145. DOI: 10.1039/B105799P |
0.378 |
|
| 2002 |
Arieli D, Delabie A, Groothaert M, Pierloot K, Goldfarb D. The Process of Mn(II) Incorporation into Aluminophosphate Zeotypes through High-Field ENDOR Spectroscopy and DFT Calculations The Journal of Physical Chemistry B. 106: 9086-9097. DOI: 10.1021/Jp020684S |
0.313 |
|
| 2002 |
Delabie A, Pierloot K. The Reaction of Cu(I) (1S and3D) with N2O: An ab Initio Study The Journal of Physical Chemistry A. 106: 5679-5685. DOI: 10.1021/Jp014569D |
0.354 |
|
| 2002 |
Delabie A, Pierloot K, Groothaert MH, Schoonheydt RA, Vanquickenborne LG. The coordination of CuII in zeolites - Structure and spectroscopic properties European Journal of Inorganic Chemistry. 515-530. DOI: 10.1002/1099-0682(200203)2002:3<515::Aid-Ejic515>3.0.Co;2-6 |
0.378 |
|
| 2001 |
Pierloot K, Delabie A, Groothaert MH, Schoonheydt RA. A reinterpretation of the EPR spectra of Cu(II) in zeolites A, Y and ZK4, based on ab initio cluster model calculations Physical Chemistry Chemical Physics. 3: 2174-2183. DOI: 10.1039/B100531F |
0.36 |
|
| 2001 |
Delabie A, Cielen E, Boens N, Pierloot K. Density functional study of fluorescent indicators for the intracellular determination of Ca2+ and Mg2+ Journal of the Chemical Society-Perkin Transactions 1. 468-475. DOI: 10.1039/B007538H |
0.361 |
|
| 2001 |
Delabie A, Vinckier C, Flock M, Pierloot K. Evaluating the Activation Barriers for Transition Metal N2O Reactions Journal of Physical Chemistry A. 105: 5479-5485. DOI: 10.1021/Jp004613+ |
0.384 |
|
| 2001 |
Ryde U, Olsson MHM, Pierloot K. The structure and function of blue copper proteins Theoretical and Computational Chemistry. 9: 1-55. DOI: 10.1016/S1380-7323(01)80002-9 |
0.422 |
|
| 2001 |
Delabie A, Groothaert MH, Schoonheydt RA, Pierloot K. 15-P-11-A theoretical/spectroscopic study of the coordination of transition metal ions in zeolites Studies in Surface Science and Catalysis. 135: 257. DOI: 10.1016/S0167-2991(01)81550-0 |
0.35 |
|
| 2001 |
Hasegawa JY, Pierloot K, Roos BO. Ground state structure of CuO2 : a CASPT2 study Chemical Physics Letters. 335: 503-509. DOI: 10.1016/S0009-2614(01)00091-4 |
0.386 |
|
| 2000 |
Ceulemans A, Chibotaru LF, Heylen GA, Pierloot K, Vanquickenborne LG. Theoretical models of exchange interactions in dimeric transition-metal complexes. Chemical Reviews. 100: 787-806. PMID 11749251 DOI: 10.1021/Cr960129K |
0.32 |
|
| 2000 |
Ryde U, Olsson MH, Roos BO, De Kerpel JO, Pierloot K. On the role of strain in blue copper proteins. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 5: 565-74. PMID 11085647 DOI: 10.1007/S007750000147 |
0.309 |
|
| 2000 |
Delabie A, Pierloot K, Groothaert MH, Weckhuysen BM, Schoonheydt RA. Study of the coordination of Cu2+ in zeolite Y: Interaction with water and ammonia Microporous and Mesoporous Materials. 37: 209-222. DOI: 10.1016/S1387-1811(99)00267-X |
0.369 |
|
| 1999 |
Ribbing C, Gilliams B, Ceulemans A, Pierloot K, Vandenbroucke D, Roos BO. Spectroscopy, resolution, and ab initio calculation of vibronic fine structure in the optical absorption of Rh(III) doped in NaCI Journal of Chemical Physics. 110: 6849-6857. DOI: 10.1063/1.478590 |
0.368 |
|
| 1999 |
De Kerpel JOA, Pierloot K, Ryde U. Geometric and Electronic Structure of Co(II)-Substituted Azurin Journal of Physical Chemistry B. 103: 8375-8382. DOI: 10.1021/Jp991359G |
0.418 |
|
| 1999 |
Flock M, Pierloot K. Theoretical Study of the Interconversion of O2-Binding Dicopper Complexes The Journal of Physical Chemistry A. 103: 95-102. DOI: 10.1021/Jp9813241 |
0.36 |
|
| 1999 |
Creve S, Pierloot K, Nguyen MT, Vanquickenborne LG. Phosphinidene Transition Metal Complexes: A Combined Ab Initio MO‐DFT Study of Cr(CO)5–PR European Journal of Inorganic Chemistry. 1999: 107-115. DOI: 10.1002/(Sici)1099-0682(199901)1999:1<107::Aid-Ejic107>3.0.Co;2-4 |
0.351 |
|
| 1998 |
Ribbing C, Gilliams B, Pierloot K, Roos BO, Karlström G. The optical absorption spectrum of the octahedral RhCl6 3- complex: Ab initio calculations of excitation energies and the effect of spin-orbit coupling Journal of Chemical Physics. 109: 3145-3152. DOI: 10.1063/1.476906 |
0.426 |
|
| 1998 |
Pierloot K, Delabie A, Ribbing C, Verberckmoes AA, Schoonheydt RA. Theoretical Study of the Structure and Spectroscopic Properties of Cobalt(II) Coordinated to Six-Rings in Zeolites The Journal of Physical Chemistry B. 102: 10789-10798. DOI: 10.1021/Jp9819036 |
0.455 |
|
| 1998 |
De Kerpel JOA, Pierloot K, Ryde U, Roos BO. Theoretical study of the structural and spectroscopic properties of stellacyanin Journal of Physical Chemistry B. 102: 4638-4647. DOI: 10.1021/Jp980455Z |
0.404 |
|
| 1998 |
Pierloot K, De Kerpel JOA, Ryde U, Olsson MHM, Roos BO. Relation between the structure and spectroscopic properties of blue copper proteins Journal of the American Chemical Society. 120: 13156-13166. DOI: 10.1021/Ja982385F |
0.414 |
|
| 1998 |
Ribbing C, Pierloot K, Ceulemans A. Ab Initio Calculations of the Trigonal and Zero-Field Splittings in Trischelated Diketonato Complexes of Trivalent Chromium Inorganic Chemistry. 37: 5227-5232. DOI: 10.1021/Ic980161S |
0.406 |
|
| 1998 |
Creve S, Pierloot K, Nguyen MT. Stabilization of phosphinidenes by metal complexation: A theoretical study of Cr(CO)5–PH Chemical Physics Letters. 285: 429-437. DOI: 10.1016/S0009-2614(98)00072-4 |
0.438 |
|
| 1998 |
Olsson MHM, Ryde U, Roos BO, Pierloot K. On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins Journal of Biological Inorganic Chemistry. 3: 109-125. DOI: 10.1007/S007750050212 |
0.398 |
|
| 1997 |
Ribbing C, Dumez B, Ceulemans A, Pierloot K. On the Possibility of a Pseudo Atomic Ground State for CrF2: Ab-Initio and Crystal Field Calculations Including Spin−Orbit Coupling The Journal of Physical Chemistry A. 101: 5813-5817. DOI: 10.1021/Jp9708409 |
0.372 |
|
| 1997 |
Pierloot K, De Kerpel JOA, Ryde U, Roos BO. Theoretical study of the electronic spectrum of plastocyanin Journal of the American Chemical Society. 119: 218-226. DOI: 10.1021/Ja962381F |
0.423 |
|
| 1996 |
Ryde U, Olsson MH, Pierloot K, Roos BO. The cupric geometry of blue copper proteins is not strained. Journal of Molecular Biology. 261: 586-96. PMID 8794878 DOI: 10.1006/Jmbi.1996.0484 |
0.388 |
|
| 1996 |
Pierloot K, Tsokos E, Vanquickenborne LG. Optical Spectra of Ni(CO)4and Cr(CO)6Revisited The Journal of Physical Chemistry. 100: 16545-16550. DOI: 10.1021/Jp9614355 |
0.325 |
|
| 1996 |
Roos BO, Andersson K, Fülscher MP, Serrano-Andrés L, Pierloot K, Merchán M, Molina V. Applications of level shift corrected perturbation theory in electronic spectroscopy Journal of Molecular Structure: Theochem. 388: 257-276. DOI: 10.1016/S0166-1280(96)80039-X |
0.395 |
|
| 1996 |
Ceulemans A, Heylen GA, Chibotaru LF, Maes TL, Pierloot K, Ribbing C, Vanquickenborne LG. Exchange interactions in Ti2Cl93−: a critical analysis Inorganica Chimica Acta. 251: 15-27. DOI: 10.1016/S0020-1693(96)05244-9 |
0.371 |
|
| 1995 |
Pierloot K, Praet EV, Vanquickenborne L. The electronic structure of Cr2+,4+ in fluoride host materials Journal of Chemical Physics. 102: 1164-1172. DOI: 10.1063/1.469175 |
0.415 |
|
| 1994 |
Persson BJ, Roos BO, Pierloot K. A theoretical study of the chemical bonding in M(CO)x (M=Cr, Fe, and Ni) The Journal of Chemical Physics. 101: 6810-6821. DOI: 10.1063/1.468309 |
0.398 |
|
| 1994 |
Vanquickenborne LG, Pierloot K, Devoghel D. Transition Metals and the Aufbau Principle Journal of Chemical Education. 71: 469. DOI: 10.1021/Ed071P469 |
0.345 |
|
| 1994 |
Vanquickenborne L, Pierloot K, Duyvejonck E. Theoretical analysis of the ligand field spectrum of K3CoF6 Chemical Physics Letters. 224: 207-212. DOI: 10.1016/0009-2614(94)00524-9 |
0.386 |
|
| 1993 |
Pierloot K, Praet EV, Vanquickenborne L, Roos B. Systematic ab-initio study of the ligand-field spectra of hexacyanometalate complexes The Journal of Physical Chemistry. 97: 12220-12228. DOI: 10.1021/J100149A021 |
0.412 |
|
| 1992 |
Coussensa B, Pierloot K, Meier RJ. Conformations and rotational barriers of aromatic polyesters Journal of Molecular Structure-Theochem. 259: 331-344. DOI: 10.1016/0166-1280(92)87023-S |
0.352 |
|
| 1992 |
Pierloot K, Vanquickenborne L, Johansen H. Theoretical analysis of the spin density of CrF3−6 in K2NaCrF6 Chemical Physics Letters. 193: 231-235. DOI: 10.1016/0009-2614(92)85660-3 |
0.361 |
|
| 1991 |
Pierloot K, Renders A, Goodman GL, Devoghel D, Görller‐Walrand C, Vanquickenborne LG. Interpretation of photoelectron spectra for ThF4, UF4, ThCl4, and UCl4 in terms of relativistic local‐density molecular orbital calculations The Journal of Chemical Physics. 94: 2928-2939. DOI: 10.1063/1.459815 |
0.381 |
|
| 1991 |
Pierloot K, Hoet P, Vanquickenborne L. Ligand substitution effects in d6 manganese carbonyl complexes. A comparative study of Mn(CO)6+, Mn(CO)5Cl, Mn(CO)5+ and Mn(CO)4Cl Inorganica Chimica Acta. 184: 147-159. DOI: 10.1016/S0020-1693(00)85065-3 |
0.383 |
|
| 1991 |
Nguyen MT, Pierloot K, Vanquickenborne L. Fulminic acid (HCNO): bent versus linear equilibrium structure? Chemical Physics Letters. 181: 83-87. DOI: 10.1016/0009-2614(91)90226-Y |
0.334 |
|
| 1990 |
Pierloot K, Vanquickenborne L. The ligand-field spectrum of the hexafluorochromate (iii) anion - an abinitio study including correlation-effects Journal of Chemical Physics. 93: 4154-4163. DOI: 10.1063/1.458748 |
0.402 |
|
| 1989 |
Pierloot K, Verhulst J, Verbeke P, Vanquickenborne LG. Electronic spectra of the d6 binary carbonyl complexes hexacarbonylmanganese(1+), hexacarbonylchromium and hexacarbonylvanadate(1-): an ab initio analysis Inorganic Chemistry. 28: 3059-3063. DOI: 10.1021/Ic00314A039 |
0.34 |
|
| 1987 |
Vanquickenborne L, Verhulst J, Coussens B, Hendrickx M, Pierloot K. On balanced basis sets in ab initio calculations of transition metal complexes Journal of Molecular Structure: Theochem. 153: 227-239. DOI: 10.1016/0166-1280(87)80006-4 |
0.357 |
|
| 1986 |
Vanquickenborne L, Pierloot K, Görller-walrand C. Structural and energetic aspects of spin pairing in lanthanides Inorganica Chimica Acta. 120: 209-213. DOI: 10.1016/S0020-1693(00)86112-5 |
0.391 |
|
| 1981 |
Vanquickenborne LG, Pierloot K. Role of spin change in the stereomobile reactions of strong-field d6 transition-metal complexes Inorganic Chemistry. 20: 3673-3677. DOI: 10.1021/Ic50225A018 |
0.321 |
|
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