Related references
Note: Only part of the references are listed.How Accurately Do Approximate Density Functionals Predict Trends in Acidic Zeolite Catalysis?
Philipp N. Plessow et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Influence of Acidity on the Methanol-to-DME Reaction in Zeotypes: A First Principles-Based Microkinetic Study
Adam A. Arvidsson et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2020)
A Systematic Study of Methylation from Benzene to Hexamethylbenzene in H-SSZ-13 Using Density Functional Theory and Ab Initio Calculations
Michal Fecik et al.
ACS CATALYSIS (2020)
Mechanism and Kinetics of Methylating C6-C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites
Mykela DeLuca et al.
ACS CATALYSIS (2019)
On the Accuracy of Density Functional Theory in Zeolite Catalysis
Tiago J. Goncalves et al.
CHEMCATCHEM (2019)
Chemical and Structural Parameter Connecting Cavity Architecture, Confined Hydrocarbon Pool Species, and MTO Product Selectivity in Small-Pore Cage-Based Zeolites
Pau Ferri et al.
ACS CATALYSIS (2019)
What Is Measured When Measuring Acidity in Zeolites with Probe Molecules?
Mercedes Boronat et al.
ACS CATALYSIS (2019)
General scaling relations and prediction of transition state energies in CHA/AlPO-34-structured zeolite catalysis related to the methanol-to-olefins conversion
Chuan-Ming Wang et al.
CATALYSIS SCIENCE & TECHNOLOGY (2019)
Theoretical Insights into the Effect of the Framework on the Initiation Mechanism of the MTO Process
Philipp N. Plessow et al.
CATALYSIS LETTERS (2018)
Simple Scheme to Predict Transition-State Energies of Dehydration Reactions in Zeolites with Relevance to Biomass Conversion
Michal Fecik et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2018)
Confinement Effects in Catalysis Using Well-Defined Materials and Cages
Valentinos Mouarrawis et al.
FRONTIERS IN CHEMISTRY (2018)
Recent trends and fundamental insights in the methanol-to-hydrocarbons process
Irina Yarulina et al.
NATURE CATALYSIS (2018)
Scaling Relations for Acidity and Reactivity of Zeolites
Chong Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
The atomic simulation environment-a Python library for working with atoms
Ask Hjorth Larsen et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Unraveling the Mechanism of the Initiation Reaction of the Methanol to Olefins Process Using ab lnitio and DFT Calculations
Philipp N. Plessow et al.
ACS CATALYSIS (2017)
Theoretical Investigation of the Acid Catalyzed Formation of Oxymethylene Dimethyl Ethers from Trioxane and Dimethoxymethane
Tiago J. Goncalves et al.
ACS CATALYSIS (2017)
Effect of zeolite confinement on the conversion of 1-butanol to butene isomers: mechanistic insights from DFT based microkinetic modelling
Mathew John et al.
CATALYSIS SCIENCE & TECHNOLOGY (2017)
Potential and challenges of zeolite chemistry in the catalytic conversion of biomass
Thijs Ennaert et al.
CHEMICAL SOCIETY REVIEWS (2016)
First-Principles Kinetic Study on the Effect of the Zeolite Framework on 1-Butanol Dehydration
Mathew John et al.
ACS CATALYSIS (2016)
Shape-selective zeolite catalysis for bioplastics production
Michiel Dusselier et al.
SCIENCE (2015)
Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites
Andrew J. Jones et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Periodic, vdW-corrected density functional theory investigation of the effect of Al siting in H-ZSM-5 on chemisorption properties and site-specific acidity
Arian Ghorbanpour et al.
CATALYSIS COMMUNICATIONS (2014)
Methanol-to-hydrocarbons conversion: The alkene methylation pathway
Rasmus Y. Brogaard et al.
JOURNAL OF CATALYSIS (2014)
Catalytic dehydration of ethanol over post-treated ZSM-5 zeolites
Hongchuan Xin et al.
JOURNAL OF CATALYSIS (2014)
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes
Chuan-Ming Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Enthalpy and Entropy Barriers Explain the Effects of Topology on the Kinetics of Zeolite-Catalyzed Reactions
Jeroen Van der Mynsbrugge et al.
CHEMISTRY-A EUROPEAN JOURNAL (2013)
Guest-host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes
Rasmus Y. Brogaard et al.
JOURNAL OF CATALYSIS (2013)
A comparative study of glycerol dehydration catalyzed by micro/mesoporous MFI zeolites
Luiz Gustavo Possato et al.
JOURNAL OF CATALYSIS (2013)
Molecular interactions of alcohols with zeolite BEA and MOR frameworks
Kai Stueckenschneider et al.
JOURNAL OF MOLECULAR MODELING (2013)
Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity
Unni Olsbye et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Methylation of Ethene by Surface Methoxides: A Periodic PBE plus D Study across Zeolites
M. N. Mazar et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Experimental and theoretical IR study of methanol and ethanol conversion over H-SAPO-34
Karen Hemelsoet et al.
CATALYSIS TODAY (2011)
Structures and reaction mechanisms of glycerol dehydration over H-ZSM-5 zeolite: a density functional theory study
Kanokwan Kongpatpanich et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Glycerol dehydration to acrolein in the context of new uses of glycerol
Benjamin Katryniok et al.
GREEN CHEMISTRY (2010)
Small-sized HZSM-5 zeolite as highly active catalyst for gas phase dehydration of glycerol to acrolein
Chun-Jiang Jia et al.
JOURNAL OF CATALYSIS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Structures and Energetics of the Methylation of 2-Methylnaphthalene with Methanol over H-BEA Zeolite
Karan Bobuatong et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Enhanced production of hydroxymethylfurfural from fructose with solid acid catalysts by simple water removal methods
Ken-ichi Shimizu et al.
CATALYSIS COMMUNICATIONS (2009)
Theoretical evaluation of zeolite confinement effects on the reactivity of bulky intermediates
David Lesthaeghe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Biomass to chemicals: Catalytic conversion of glycerol/water mixtures into acrolein, reaction network
Avelino Corma et al.
JOURNAL OF CATALYSIS (2008)
Treating dispersion effects in extended systems by hybrid MP2 : DFT calculations - protonation of isobutene in zeolite ferrierite
Christian Tuma et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Stabilities of C3-C5 alkoxide species inside H-FER zeolite:: a hybrid QM/MM study
V Nieminen et al.
JOURNAL OF CATALYSIS (2005)
Protonated isobutene in zeolites: tert-butyl cation or alkoxide?
C Tuma et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2005)
A periodic DFT study of isobutene chemisorption in proton-exchanged zeolites: Dependence of reactivity on the zeolite framework structure
X Rozanska et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Ab initio molecular dynamics simulation of methanol interacting with acidic zeolites of different framework structure
F Haase et al.
MICROPOROUS AND MESOPOROUS MATERIALS (2000)