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

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

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

A Fractionally Ionic Approach to Polarizability and van der Waals Many-Body Dispersion Calculations

(2016) Tim Gould et al.   Journal of Chemical Theory and Computation

Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation

(2016) Tomáš Bučko et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

A comparative study of N 2 O formation during the selective catalytic reduction of NOx with NH 3 on zeolite supported Cu catalysts

(2015) Hai-Ying Chen et al.   JOURNAL OF CATALYSIS

Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite

(2015) GiovanniMaria Piccini et al.   Journal of Physical Chemistry C

Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning

(2014) Tomáš Bučko et al.   JOURNAL OF CHEMICAL PHYSICS

Role of the different copper species on the activity of Cu/zeolite catalysts for SCR of NOx with NH3

(2013) Beñat Pereda-Ayo et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Adsorption of CO2 in FAU zeolites: Effect of zeolite composition

(2013) Ho Viet Thang et al.   CATALYSIS TODAY

Improved Density Dependent Correction for the Description of London Dispersion Forces

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

Multiple adsorption of CO on Na-exchanged Y faujasite: a DFT investigation

(2013) Zalfa Nour et al.   MOLECULAR SIMULATION

Detailed kinetic modeling of the NH3–NO/NO2 SCR reactions over a commercial Cu-zeolite catalyst for Diesel exhausts after treatment

(2012) Massimo Colombo et al.   CATALYSIS TODAY

Controlling the Adsorption Enthalpy of CO2in Zeolites by Framework Topology and Composition

(2012) Lukáš Grajciar et al.   ChemSusChem

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

Copper sites in zeolites - quantitative IR studies

(2012) K. Góra-Marek et al.   MICROPOROUS AND MESOPOROUS MATERIALS

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

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Density Functional Theory Study on the Adsorption of H2S and Other Claus Process Tail Gas Components on Copper- and Silver-Exchanged Y Zeolites

(2011) Chun-Yi Sung et al.   Journal of Physical Chemistry C

H2S adsorption by Ag and Cu ion exchanged faujasites

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

Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

(2010) Carlo Lamberti et al.   CHEMICAL SOCIETY REVIEWS

Adsorption of C2−C8 n-Alkanes in Zeolites

(2010) Bart A. De Moor 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

Fe-mordenite/cordierite monolith for the catalytic decomposition of nitrous oxide

(2009) Tieqiao Zhou et al.   CERAMICS INTERNATIONAL

Detailed Kinetic Modeling of NH3 and H2O Adsorption, and NH3 Oxidation over Cu-ZSM-5

(2009) Hanna Sjövall et al.   Journal of Physical Chemistry C

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

FTIR study of the selective catalytic reduction of NO2 with ammonia on nanocrystalline NaY and CuY

(2008) Sherrie Elzey et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Nitrogen Monoxide Interaction with Cu(I) Sites in Zeolites X and Y: Quantum Chemical Calculations and IR Studies

(2008) Pawel Rejmak et al.   Journal of Physical Chemistry C

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

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