Ab Initio Screening of Divalent Cations for CH4, CO2, H2, and N2 Separations in Chabazite Zeolite

Alkali Metal Cations Influence the CO2 Adsorption Capacity of Nanosized Chabazite: Modeling vs Experiment

(2022) Sajjad Ghojavand et al.   ACS Applied Nano Materials

Zeolites in Adsorption Processes: State of the Art and Future Prospects

(2022) Eduardo Pérez-Botella et al.   CHEMICAL REVIEWS

Computational Exploration of a Metal(II) Catecholate-Functionalized UiO-66 Nanoporous Metal–Organic Framework for Effective NOx Capture

(2022) Karuppasamy Gopalsamy et al.   ACS Applied Nano Materials

Understanding the effect of the divalent cations (Ni, Cu, and Zn) exchanged FAU zeolite on the kinetic of CO2 cycloaddition with ethylene oxide: A DFT study

(2022) Winyoo Sangthong et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

K‐Chabazite Zeolite Nanocrystal Aggregates for Highly Efficient Methane Separation

(2021) Jiangfeng Yang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Zinc Containing Small‐Pore Zeolites for Capture of Low Concentration Carbon Dioxide

(2021) Donglong Fu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Extremely Stable Zeolites Developed via Designed Liquid-Mediated Treatment

(2020) Kenta Iyoki et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Light Olefin Diffusion during the MTO Process on H-SAPO-34: A Complex Interplay of Molecular Factors

(2020) Pieter Cnudde et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Discrete CHA Zeolite Nanocrystals without Organic Templates for Selective CO 2 Capture

(2020) Maxime Debost et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites

(2020) Ibrahim Khalil et al.   CHEMICAL ENGINEERING JOURNAL

Encapsulation of Highly Volatile Fragrances in Y Zeolites for Sustained Release: Experimental and Theoretical Studies

(2020) Zixie Li et al.   ACS Omega

Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

(2020) Etienne Paul Hessou et al.   APPLIED SURFACE SCIENCE

Small-Pore Zeolites: Synthesis and Catalysis

(2018) Michiel Dusselier et al.   CHEMICAL REVIEWS

Al Organization in the SSZ-13 Zeolite. Al Distribution and Extraframework Sites of Divalent Cations

(2018) Kinga Mlekodaj et al.   Journal of Physical Chemistry C

Proton Mobility, Intrinsic Acid Strength, and Acid Site Location in Zeolites Revealed by Varying Temperature Infrared Spectroscopy and Density Functional Theory Studies

(2018) Pit Losch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of NO, NO2, CO, H2O and CO2 over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation

(2018) E. P. Hessou et al.   THEORETICAL CHEMISTRY ACCOUNTS

Evaluation of volatile iodine trapping in presence of contaminants: A periodic DFT study on cation exchanged-faujasite

(2017) Mouheb Chebbi et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Potential and challenges of zeolite chemistry in the catalytic conversion of biomass

(2016) Thijs Ennaert et al.   CHEMICAL SOCIETY REVIEWS

A DFT investigation of the adsorption of iodine compounds and water in H-, Na-, Ag-, and Cu- mordenite

(2016) Siwar Chibani et al.   JOURNAL OF CHEMICAL PHYSICS

Nanosized CHA zeolites with high thermal and hydrothermal stability derived from the hydrothermal conversion of FAU zeolite

(2016) Tomoka Takata et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Seven chemical separations to change the world

(2016) David S. Sholl et al.   NATURE

Advances in theory and their application within the field of zeolite chemistry

(2015) Veronique Van Speybroeck et al.   CHEMICAL SOCIETY REVIEWS

Temperature controlled invertible selectivity for adsorption of N2 and CH4 by molecular trapdoor chabazites

(2014) Jin Shang et al.   CHEMICAL COMMUNICATIONS

Tuning the Adsorption Properties of Zeolites as Adsorbents for CO2 Separation: Best Compromise between the Working Capacity and Selectivity

(2014) Edder J. García et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Location of Cu2+in CHA zeolite investigated by X-ray diffraction using the Rietveld/maximum entropy method

(2014) Casper Welzel Andersen et al.   IUCrJ

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems

(2013) Burak Himmetoglu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Improved Density Dependent Correction for the Description of London Dispersion Forces

(2013) Tomáš Bučko et al.   Journal of Chemical Theory and Computation

Determination of Composition Range for “Molecular Trapdoor” Effect in Chabazite Zeolite

(2013) Jin Shang et al.   Journal of Physical Chemistry C

What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?

(2013) Florian Göltl et al.   Journal of Physical Chemistry Letters

Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

(2013) Tomáš Bučko et al.   PHYSICAL REVIEW B

Siting and Distribution of Framework Aluminium Atoms in Silicon-Rich Zeolites and Impact on Catalysis

(2012) J. Dědeček et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

Two different cationic positions in Cu-SSZ-13?

(2012) Ja Hun Kwak et al.   CHEMICAL COMMUNICATIONS

Van der Waals interactions between hydrocarbon molecules and zeolites: Periodic calculations at different levels of theory, from density functional theory to the random phase approximation and Møller-Plesset perturbation theory

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Discriminative Separation of Gases by a “Molecular Trapdoor” Mechanism in Chabazite Zeolites

(2012) Jin Shang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A DFT study on multivalent cation-exchanged Y zeolites as potential selective adsorbent for H2S

(2012) Chun-Yi Sung et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

(2011) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

H2S adsorption by Ag and Cu ion exchanged faujasites

(2011) Parveen Kumar et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Potassium Chabazite: A Potential Nanocontainer for Gas Encapsulation

(2010) Jin Shang et al.   Journal of Physical Chemistry C

The role of the extra-framework cations in the adsorption of CO2 on faujasite Y

(2010) G. D. Pirngruber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen adsorption on the zeolite Ca-A: DFT and FT-IR investigation

(2009) C. Otero Areán et al.   CHEMICAL PHYSICS LETTERS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Anomalous Henry's law behavior of nitrogen and carbon dioxide adsorption on alkali-exchanged chabazite zeolites

(2009) Firas N. Ridha et al.   SEPARATION AND PURIFICATION TECHNOLOGY

Impact of Zeolites on the Petroleum and Petrochemical Industry

(2009) W. Vermeiren et al.   TOPICS IN CATALYSIS

Separation of CO2from Light Gas Mixtures using Ion-Exchanged Silicoaluminophosphate Nanoporous Sorbents

(2008) Milton E. Rivera-Ramos et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Extraframework cation distributions in X and Y faujasite zeolites: A review

(2008) T. Frising et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Alkali and alkaline-earth cation exchanged chabazite zeolites for adsorption based CO2 capture

(2007) Jun Zhang et al.   MICROPOROUS AND MESOPOROUS MATERIALS