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

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

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

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

The role of spatial constraints and entropy in the adsorption and transformation of hydrocarbons catalyzed by zeolites

(2015) Tomáš Bučko et al.   JOURNAL OF CATALYSIS

Theoretical Study of the Adsorption of Alkylamines in H-Mordenite: The Role of Noncovalent Interactions

(2015) Lenin Díaz Soto et al.   Journal of Physical Chemistry C

Spectroscopic Definition of the Copper Active Sites in Mordenite: Selective Methane Oxidation

(2015) Pieter Vanelderen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Insights into Brønsted Acid Sites in the Zeolite Mordenite

(2014) Dmitry B. Lukyanov et al.   Journal of Physical Chemistry C

Adsorption of gaseous radioactive iodine by Ag/13X zeolite at high temperatures

(2014) Qinghui Cheng et al.   JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY

Silver-mordenite for radiologic gas capture from complex streams: Dual catalytic CH3I decomposition and I confinement

(2014) Tina M. Nenoff et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Competitive I2 Sorption by Cu-BTC from Humid Gas Streams

(2013) Dorina F. Sava et al.   CHEMISTRY OF MATERIALS

Improved Density Dependent Correction for the Description of London Dispersion Forces

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

Evaluation of Brønsted Sites Inside the H-MOR Employing NH3: A Theoretical Study

(2013) Lenin Díaz et al.   Journal of Physical Chemistry C

Study of the Nature and Location of Silver in Ag-Exchanged Mordenite Catalysts. Characterization by Spectroscopic Techniques

(2013) Soledad G. Aspromonte et al.   Journal of Physical Chemistry C

Free energy barriers for CO2and N2in zeolite NaKA: an ab initio molecular dynamics approach

(2013) Amber Mace et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5

(2013) Samuel L. C. Moors et al.   ACS Catalysis

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

Combined Density Functional Theory and Monte Carlo Analysis of Monomolecular Cracking of Light Alkanes Over H-ZSM-5

(2012) Diana C. Tranca et al.   Journal of Physical Chemistry C

Solid-State MAS NMR Studies of Brønsted Acid Sites in Zeolite H-Mordenite

(2012) Hua Huo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI

(2012) Paul M. Zimmerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

FTIR studies of butane, toluene and nitric oxide adsorption on Ag exchanged NaMordenite

(2011) Soledad G. Aspromonte et al.   ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY

AgNaMordenite catalysts for hydrocarbon adsorption and deNOx processes

(2011) Soledad G. Aspromonte et al.   APPLIED CATALYSIS A-GENERAL

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

Density Functional Theory Study of the Carbonyl-ene Reaction of Encapsulated Formaldehyde in Cu(I), Ag(I), and Au(I) Exchanged FAU Zeolites

(2011) Sippakorn Wannakao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Radioactive Iodine Capture in Silver-Containing Mordenites through Nanoscale Silver Iodide Formation

(2010) Karena W. Chapman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

The nature of the active site in heterogeneous metal catalysis

(2008) Jens K. Nørskov et al.   CHEMICAL SOCIETY REVIEWS

Enzyme-like Specificity in Zeolites: A Unique Site Position in Mordenite for Selective Carbonylation of Methanol and Dimethyl Ether with CO

(2008) Mercedes Boronat et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY