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

Dynamic behaviour of carbocations on zeolites: mobility and rearrangement of the C4H7+ system

(2013) Diego P. Kling et al.   CHEMICAL COMMUNICATIONS

Role of Ion Mobility in Molecular Sieving of CO2 over N2 with Zeolite NaKA

(2013) Amber Mace et al.   Journal of Physical Chemistry C

How Can a Hydrophobic MOF be Water-Unstable? Insight into the Hydration Mechanism of IRMOFs

(2012) Marta De Toni et al.   CHEMPHYSCHEM

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

Unconventional, Highly Selective CO2 Adsorption in Zeolite SSZ-13

(2012) Matthew R. Hudson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influence of force field parameters on computed diffusion coefficients of CO2 in LTA-type zeolite

(2012) Almudena García-Sánchez et al.   MICROPOROUS AND MESOPOROUS MATERIALS

In silico screening of carbon-capture materials

(2012) Li-Chiang Lin et al.   NATURE MATERIALS

Diffusion in confinement: kinetic simulations of self- and collective diffusion behavior of adsorbed gases

(2012) Mahmoud K. F. Abouelnasr et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Clarifying the role of sodium in the silica oligomerization reaction

(2012) Anna Pavlova et al.   PHYSICAL CHEMISTRY 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

Atomistic Simulations of CO2and N2within Cage-Type Silica Zeolites

(2011) Lindsey Madison et al.   LANGMUIR

NaKA sorbents with high CO2-over-N2 selectivity and high capacity to adsorb CO2

(2010) Qingling Liu et al.   CHEMICAL COMMUNICATIONS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

A molecular dynamics investigation of the diffusion characteristics of cavity-type zeolites with 8-ring windows

(2010) Rajamani Krishna et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Molecular Dynamics of Carbon Dioxide, Methane and Their Mixtures in a Zeolite Possessing Two Independent Pore Networks as Revealed by Computer Simulations†

(2009) Marco Sant et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

(2009) Almudena García-Sánchez et al.   Journal of Physical Chemistry C

A molecular dynamics investigation of a variety of influences of temperature on diffusion in zeolites

(2009) R. Krishna et al.   MICROPOROUS AND MESOPOROUS MATERIALS