Search Results - "Gierada, Maciej"

Characterization of amorphous silica based catalysts using DFT computational methods by Tielens, Frederik, Gierada, Maciej, Handzlik, Jarosław, Calatayud, Monica

“…[Display omitted] •Overview on DFT studies on amorphous silica used in catalysis.•The making of an amorphous silica model.•The effect of hydration, defects and…”
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Role of Surface Silanols in Active Site Formation during Olefin Metathesis over a WO x /SiO 2 Catalyst: A Computational Perspective by Handzlik, Jarosław, Gierada, Maciej, Kurleto, Kamil

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Active sites formation and their transformations during ethylene polymerization by the Phillips CrOx/SiO2 catalyst by Gierada, Maciej, Handzlik, Jarosław

“…[Display omitted] •Many potential initiation and propagation mechanisms are computationally studied.•Cr(II), Cr(III), Cr(III)OH and Cr(V) oxide species are…”
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Role of Surface Silanols in Active Site Formation during Olefin Metathesis over a WO x /SiO2 Catalyst: A Computational Perspective by Handzlik, Jarosław, Gierada, Maciej, Kurleto, Kamil

“…A WO x /SiO2 system is the major industrial catalyst for olefin metathesis, but the mechanism of the active site formation from the surface tungsten oxide…”
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Computational insights into reduction of the Phillips CrOx/SiO2 catalyst by ethylene and CO by Gierada, Maciej, Handzlik, Jarosław

“…[Display omitted] •Pathways for reduction of the CrOx/SiO2 system with ethylene and CO are calculated.•The most kinetically favored reduction mechanism gives…”
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Computational Insights into Active Site Formation during Alkene Metathesis over a MoO x /SiO2 Catalyst: The Role of Surface Silanols by Handzlik, Jarosław, Kurleto, Kamil, Gierada, Maciej

“…A MoO x /SiO2 system is an effective catalyst for alkene metathesis; however, the mechanism of the transformation of the surface metal oxide species into…”
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Computational Insights into Active Site Formation during Alkene Metathesis over a MoO x /SiO 2 Catalyst: The Role of Surface Silanols by Handzlik, Jarosław, Kurleto, Kamil, Gierada, Maciej

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Mechanism and Free-Energy Landscape of Peptide Bond Formation at the Silica–Water Interface by Brigiano, Flavio Siro, Gierada, Maciej, Tielens, Frederik, Pietrucci, Fabio

“…The amino acid condensation reaction on a heterogeneous mineral surface has been regarded as one of the important pathways for peptide bond formation. In this…”
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Understanding the Acidic Properties of the Amorphous Hydroxylated Silica Surface by Gierada, Maciej, De Proft, Frank, Sulpizi, Marialore, Tielens, Frederik

“…Amorphous silica is an intrinsic challenging system to study. In the last decades, some particular chemical properties have been discovered and described, but…”
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The importance of residual water for the reactivity of MPTMS with silica on the example of SBA-15 by Stawicka, Katarzyna, Gierada, Maciej, Gajewska, Julia, Tielens, Frederik, Ziolek, Maria

“…•The role of water in SBA-15 on SH- and NH2-organosilane loading was studied.•The higher the amount of water the higher the level of modifier loading…”
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Reduction of chromia–silica catalysts: A molecular picture by Gierada, Maciej, Michorczyk, Piotr, Tielens, Frederik, Handzlik, Jarosław

“…[Display omitted] •Advanced models reproducing the heterogeneity of Cr sites on silica are developed.•A variety of dimeric surface Cr(VI) species and their…”
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Operando Molecular Spectroscopy During Ethylene Polymerization by Supported CrOx/SiO2 Catalysts: Active Sites, Reaction Intermediates, and Structure-Activity Relationship by Chakrabarti, Anisha, Gierada, Maciej, Handzlik, Jaroslaw, Wachs, Israel E.

“…Time-resolved operando molecular spectroscopy was applied during ethylene polymerization by supported CrO x /SiO 2 catalysts to investigate the…”
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PyntaAn Automated Workflow for Calculation of Surface and Gas–Surface Kinetics by Johnson, Matthew S., Gierada, Maciej, Hermes, Eric D., Bross, David H., Sargsyan, Khachik, Najm, Habib N., Zádor, Judit

“…Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is…”
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Operando Molecular Spectroscopy During Ethylene Polymerization by Supported CrO x /SiO2 Catalysts: Active Sites, Reaction Intermediates, and Structure-Activity Relationship by Chakrabarti, Anisha, Gierada, Maciej, Handzlik, Jaroslaw, Wachs, Israel E.

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Dimerization and cyclotrimerization of terminal arylalkynes initiated by a phosphine-free ruthenium alkylidene complex by Gierada, Maciej, Czeluśniak, Izabela, Handzlik, Jarosław

“…[Display omitted] •Phenylacetylene reactions mediated by the 3rd generation Grubbs catalyst are studied.•Pathways for phenylacetylene dimerization and…”
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Terminal‐Alkyne‐Induced Decomposition of a Phosphine‐Free Ruthenium Alkylidene Catalyst by Gierada, Maciej, Czeluśniak, Izabela, Handzlik, Jarosław

“…The transformations of the third‐generation Grubbs catalyst [RuCl2(=CHPh)(3‐Br‐py)2(H2IMes)] (py=pyridine,…”
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Catalytic transformation of phenylacetylene mediated by phosphine-free ruthenium alkylidene complexes by Czeluśniak, Izabela, Handzlik, Jarosław, Gierada, Maciej, Szymańska-Buzar, Teresa

“…Phosphine-free ruthenium alkylidene complexes, [RuCl2(=CH-o-OiPrC6H4)(IMesH2)], [Ru(CF3CO2)2(=CH-o-OiPrC6H4)(IMesH2)], and [RuCl2(=CHPh)(3-Br-py)2(IMesH2)],…”
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