Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
[HTML][HTML] The ONIOM method and its applications
The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …
The formation and degradation of active species during methanol conversion over protonated zeotype catalysts
U Olsbye, S Svelle, KP Lillerud, ZH Wei… - Chemical Society …, 2015 - pubs.rsc.org
The methanol to hydrocarbon (MTH) process provides an efficient route for the conversion of
carbon-based feedstocks into olefins, aromatics and gasoline. Still, there is room for …
carbon-based feedstocks into olefins, aromatics and gasoline. Still, there is room for …
Carbocation chemistry confined in zeolites: spectroscopic and theoretical characterizations
Acid-catalyzed reactions inside zeolites are one type of broadly applied industrial reactions,
where carbocations are the most common intermediates of these reaction processes …
where carbocations are the most common intermediates of these reaction processes …
Applications and validations of the Minnesota density functionals
Y Zhao, DG Truhlar - Chemical Physics Letters, 2011 - Elsevier
We discuss and review selected recent applications and validations of the Minnesota
density functionals, especially the M06 family, emphasizing nanochemistry, organic …
density functionals, especially the M06 family, emphasizing nanochemistry, organic …
Levulinic acid esterification with ethanol to ethyl levulinate production over solid acid catalysts
DR Fernandes, AS Rocha, EF Mai, CJA Mota… - Applied Catalysis A …, 2012 - Elsevier
Levulinic acid is considered as a versatile building block because it can be used for the
synthesis of several organic chemicals. In particular, its esterification with ethanol produces …
synthesis of several organic chemicals. In particular, its esterification with ethanol produces …
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
V Van Speybroeck, K De Wispelaere… - Chemical Society …, 2014 - pubs.rsc.org
To optimally design next generation catalysts a thorough understanding of the chemical
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …
Methanol-to-hydrocarbons conversion: The alkene methylation pathway
RY Brogaard, R Henry, Y Schuurman, AJ Medford… - Journal of …, 2014 - Elsevier
Research on zeolite-catalyzed methanol-to-hydrocarbons (MTH) conversion has long been
concerned with the mechanism of the reaction between methanol and alkenes. Two …
concerned with the mechanism of the reaction between methanol and alkenes. Two …
Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
J Van der Mynsbrugge, M Visur, U Olsbye, P Beato… - Journal of …, 2012 - Elsevier
Benzene methylation by methanol is studied on acidic zeolites H-ZSM-5 (MFI) and H-beta
(BEA) to investigate the influence of the catalyst topology on the reaction rate. Experimental …
(BEA) to investigate the influence of the catalyst topology on the reaction rate. Experimental …
Coordinatively Unsaturated Metal–Organic Frameworks M3(btc)2 (M = Cr, Fe, Co, Ni, Cu, and Zn) Catalyzing the Oxidation of CO by N2O: Insight from DFT …
The oxidation of CO by N2O over metal–organic framework (MOF) M3 (btc) 2 (M= Fe, Cr, Co,
Ni, Cu, and Zn) catalysts that contain coordinatively unsaturated sites has been investigated …
Ni, Cu, and Zn) catalysts that contain coordinatively unsaturated sites has been investigated …