Advances in theory and their application within the field of zeolite chemistry
V Van Speybroeck, K Hemelsoet, L Joos… - Chemical Society …, 2015 - pubs.rsc.org
Zeolites are versatile and fascinating materials which are vital for a wide range of industries,
due to their unique structural and chemical properties, which are the basis of applications in …
due to their unique structural and chemical properties, which are the basis of applications in …
Application of quantum calculations in the chemical industry—an overview
P Deglmann, A Schäfer… - International Journal of …, 2015 - Wiley Online Library
The field of quantum chemistry experienced huge progress in the past two decades. The
drivers for this have been the availability of more and more powerful computer hardware, the …
drivers for this have been the availability of more and more powerful computer hardware, the …
Adsorption of CO2 onto amine-grafted mesoporous silicas
FY Chang, KJ Chao, HH Cheng, CS Tan - Separation and Purification …, 2009 - Elsevier
The characteristics and CO2 adsorption of mesoporous silicas including MCM-41, SBA-15,
and pore-expanded MCM-41 with pore size in a range of 2–17nm, modified by mono-, di …
and pore-expanded MCM-41 with pore size in a range of 2–17nm, modified by mono-, di …
Benchmark data for interactions in zeolite model complexes and their use for assessment and validation of electronic structure methods
Y Zhao, DG Truhlar - The Journal of Physical Chemistry C, 2008 - ACS Publications
We present benchmark binding energies for five zeolite model complexes, with four of the
adsorbates bound noncovalently and one covalently. The binding energies were …
adsorbates bound noncovalently and one covalently. The binding energies were …
Reaction mechanisms of the methylation of ethene with methanol and dimethyl ether over H-ZSM-5: An ONIOM study
The mechanisms of ethene methylation with methanol and dimethyl ether have been
investigated using a 128T cluster of ZSM-5 zeolite modeled by ONIOM (B3LYP/6-31G (d, p) …
investigated using a 128T cluster of ZSM-5 zeolite modeled by ONIOM (B3LYP/6-31G (d, p) …
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
BA De Moor, MF Reyniers, GB Marin - Physical Chemistry Chemical …, 2009 - pubs.rsc.org
The sorption in H-FAU zeolite of C4–C12 n-alkanes, and linear and branched C2–C8
alkenes has been quantified up to 800 K by combining QM-Pot (MP2//B3LYP) with statistical …
alkenes has been quantified up to 800 K by combining QM-Pot (MP2//B3LYP) with statistical …
Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method
S Namuangruk, P Pantu, J Limtrakul - Journal of Catalysis, 2004 - Elsevier
The alkylation of benzene with ethylene over faujasite zeolite has been investigated using
an 84T cluster of faujasite zeolite serving as a nanometer-sized chemical reactor modeled …
an 84T cluster of faujasite zeolite serving as a nanometer-sized chemical reactor modeled …
Stable metal-organic frameworks based mixed matrix membranes for Ethylbenzene/N2 separation
Z Guo, Z Liu, K Zhang, W Wang, J Pang, Z Li… - Chemical Engineering …, 2021 - Elsevier
To remove volatile organic compounds (VOCs) from air, N 2 or other waste gas streams in
industrial processes is significant to the environmental protection and human health, as well …
industrial processes is significant to the environmental protection and human health, as well …
Theoretical approaches to excited-state-related phenomena in oxide surfaces
To the general public, metal oxides are surely synonymous with corrosion and therefore
considered mostly as undesirable materials. To chemists and to materials science …
considered mostly as undesirable materials. To chemists and to materials science …
Selection and validation of charge and Lennard-Jones parameters for QM/MM simulations of hydrocarbon interactions with zeolites
PM Zimmerman, M Head-Gordon… - Journal of chemical …, 2011 - ACS Publications
Quantum mechanics/molecular mechanics (QM/MM) models are an appealing method for
performing zeolite simulations. In QM/MM, a small cluster chosen to encompass the active …
performing zeolite simulations. In QM/MM, a small cluster chosen to encompass the active …