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

Pt3 and Pt4 clusters on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations

(2012) Piotr Błoński et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Florian Göltl et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling the adsorption of short alkanes in protonated chabazite: The impact of dispersion forces and temperature

(2012) Florian Göltl et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Benzene adsorbed on Si(001): The role of electron correlation and finite temperature

(2012) Hyun-Jung Kim et al.   PHYSICAL REVIEW B

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

(2012) James J. Shepherd et al.   PHYSICAL REVIEW B

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

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

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

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

(2011) Andreas Grüneis et al.   Journal of Chemical Theory and Computation

Graphene on Ni(111): Strong interaction and weak adsorption

(2011) F. Mittendorfer et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation

(2011) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

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

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

Hybrid functionals including random phase approximation correlation and second-order screened exchange

(2010) Joachim Paier et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

(2010) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

(2010) S. Lebègue et al.   PHYSICAL REVIEW LETTERS

Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory

(2009) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects

(2009) Michael Rohlfing et al.   PHYSICAL REVIEW LETTERS

Accurate Bulk Properties from Approximate Many-Body Techniques

(2009) Judith Harl et al.   PHYSICAL REVIEW LETTERS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach

(2008) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Developing the random phase approximation into a practical post-Kohn–Sham correlation model

(2008) Filipp Furche   JOURNAL OF CHEMICAL PHYSICS

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

Cage and Window Effects in the Adsorption of n-Alkanes on Chabazite and SAPO-34

(2008) Joeri F. M. Denayer 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