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

Alkane adsorption in Na-exchanged chabazite: The influence of dispersion forces

(2011) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Isolated Cu2+ions: active sites for selective catalytic reduction of NO

(2010) Satu T. Korhonen et al.   CHEMICAL COMMUNICATIONS

Transition-Metal Ions in Zeolites: Coordination and Activation of Oxygen

(2010) Pieter J. Smeets et al.   INORGANIC CHEMISTRY

Theoretical Simulation of n-Alkane Cracking on Zeolites

(2010) Joseph A. Swisher et al.   Journal of Physical Chemistry C

Multiple adsorption of NO on cobalt-exchanged chabazite, mordenite, and ferrierite zeolites: A periodic density functional theory study

(2009) Ivelina Georgieva et al.   JOURNAL OF CHEMICAL PHYSICS

Copper Coordination in Cu-SSZ-13 and Cu-SSZ-16 Investigated by Variable-Temperature XRD

(2009) Dustin W. Fickel et al.   Journal of Physical Chemistry C

Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu−SAPO-34 and Co−SAPO-34: A Periodic DFT Study

(2009) Ellie L. Uzunova et al.   Journal of Physical Chemistry C

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Theoretical investigation of dinitrosyl complexes in Cu-zeolites as intermediates in deNOx process

(2009) Angeles Pulido et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors

(2009) Kerstin Hummer et al.   PHYSICAL REVIEW B

Adsorption of NO on Pd-Exchanged Mordenite: Ab Initio DFT Modeling

(2008) R. Grybos et al.   Journal of Physical Chemistry C