Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22

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

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

The Roles of Entropy and Enthalpy in Stabilizing Ion-Pairs at Transition States in Zeolite Acid Catalysis

(2011) Rajamani Gounder et al.   ACCOUNTS OF CHEMICAL RESEARCH

Needs and trends in rational synthesis of zeolitic materials

(2011) Zhuopeng Wang et al.   CHEMICAL SOCIETY REVIEWS

Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H-SAPO-34

(2011) Karen Hemelsoet et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

On the Importance of Gradient-Corrected Correlation for van der Waals Density Functionals

(2011) Jess Wellendorff et al.   TOPICS IN CATALYSIS

Density Functional Theory Study of Alkane-Alkoxide Hydride Transfer in Zeolites

(2011) Gregory M. Mullen et al.   ACS Catalysis

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

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

The tert-Butyl Cation in H-Zeolites: Deprotonation to Isobutene and Conversion into Surface Alkoxides

(2010) Christian Tuma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Assembly of cyclic hydrocarbons from ethene and propene in acid zeolite catalysis to produce active catalytic sites for MTO conversion

(2010) Matthias Vandichel et al.   JOURNAL OF CATALYSIS

Frontiers in electronic structure theory

(2010) C. David Sherrill   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

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions

(2010) Veronique Van Speybroeck 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

An efficient algorithm for the density-functional theory treatment of dispersion interactions

(2009) Jürgen Gräfenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study

(2009) Bart A. De Moor et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Towards a molecular understanding of shape selectivity

(2008) Berend Smit et al.   NATURE

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS