Predicting adsorption enthalpies on silicalite and HZSM-5: A benchmark study on DFT strategies addressing dispersion interactions

A novel correction scheme for DFT: A combined vdW-DF/CCSD(T) approach

(2013) Jan Hermann et al.   JOURNAL OF CHEMICAL PHYSICS

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

Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

(2012) Jeroen Van der Mynsbrugge et al.   Journal of Physical Chemistry C

Oligomerization of olefins from Light Cracking Naphtha over zeolite-based catalyst for the production of high quality diesel fuel

(2012) Giuseppe Bellussi 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

Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite

(2012) Kanjarat Sukrat et al.   THEORETICAL CHEMISTRY ACCOUNTS

Theoretical Study of the Adsorption of the Butanol Isomers in H-ZSM-5

(2011) Cuong M. Nguyen et al.   Journal of Physical Chemistry C

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Dispersion energy effects on methane interaction within zeolite straight micropores: A computational investigation

(2011) Costantino Zazza et al.   Computational and Theoretical Chemistry

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

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

Adsorption of C2−C8 n-Alkanes in Zeolites

(2010) Bart A. De Moor et al.   Journal of Physical Chemistry C

Quantum Chemical Modeling of Benzene Ethylation over H-ZSM-5 Approaching Chemical Accuracy: A Hybrid MP2:DFT Study

(2010) Niels Hansen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical study of the adsorption of C1–C4 primary alcohols in H-ZSM-5

(2010) Cuong M. Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory

(2008) Torsten Kerber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations

(2008) Bart A. De Moor et al.   Journal of Physical Chemistry C

Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers

(2008) Stian Svelle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY