Dissociative iodomethane adsorption on Ag-MOR and the formation of AgI clusters: an ab initio molecular dynamics study

Examination of 131I and 137Cs releases during late phase of Fukushima Daiichi NPP accident by using 131I/137Cs ratio of source terms evaluated reversely by WSPEEDI code with environmental monitoring data

(2017) Akihide Hidaka et al.   JOURNAL OF NUCLEAR SCIENCE AND TECHNOLOGY

Influence of structural, textural and chemical parameters of silver zeolites on the retention of methyl iodide

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

Catalytic methyl mercaptan coupling to ethylene in chabazite: DFT study of the first C C bond formation

(2016) J. Baltrusaitis et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

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

Materials and processes for the effective capture and immobilization of radioiodine: A review

(2016) Brian J. Riley et al.   JOURNAL OF NUCLEAR MATERIALS

A Combined DRIFTS and DR-UV–Vis Spectroscopic In Situ Study on the Trapping of CH3I by Silver-Exchanged Faujasite Zeolite

(2016) M. Chebbi et al.   Journal of Physical Chemistry C

Impact of the Si/Al ratio on the selective capture of iodine compounds in silver-mordenite: a periodic DFT study

(2016) Siwar Chibani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

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

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

Improved Density Dependent Correction for the Description of London Dispersion Forces

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

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

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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

Gas phase synthesis, structure and unimolecular reactivity of silver iodide cluster cations, AgnIm+ (n = 2–5, 0 < m < n)

(2008) George N. Khairallah et al.   DALTON TRANSACTIONS