Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids

Atomic and electronic structure of graphene/Sn-Ni(111) and graphene/Sn-Cu(111) surface alloy interfaces

(2012) L. Adamska et al.   APPLIED PHYSICS LETTERS

Atomic volumes and polarizabilities in density-functional theory

(2012) Felix O. Kannemann 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

Assessment of ten DFT methods in predicting structures of sheet silicates: Importance of dispersion corrections

(2012) Daniel Tunega et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

An Assessment of the vdW-TS Method for Extended Systems

(2012) W. A. Al-Saidi et al.   Journal of Chemical Theory and Computation

Dynamical screening of the van der Waals interaction between graphene layers

(2012) Y J Dappe et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Interlayer binding energy of graphite: A mesoscopic determination from deformation

(2012) Ze Liu 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

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Intramolecular d10–d10 interactions in heterometallic clusters of the transition metals

(2011) Sabrina Sculfort et al.   CHEMICAL SOCIETY REVIEWS

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

(2011) Noa Marom et al.   CRYSTAL GROWTH & DESIGN

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory

(2011) Felix Hanke   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

(2011) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorption of Polyvinylpyrrolidone on Ag Surfaces: Insight into a Structure-Directing Agent

(2011) W. A. Al-Saidi et al.   NANO LETTERS

Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions

(2011) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

van der Waals Interactions in Ionic and Semiconductor Solids

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

High-pressure transitions in bulk mercury: a density functional study

(2011) S. Biering et al.   THEORETICAL CHEMISTRY ACCOUNTS

Van der Waals density functional calculations of binding in molecular crystals

(2010) Kristian Berland et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Local response dispersion method. II. Generalized multicenter interactions

(2010) Takeshi Sato 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

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

First-Principles-Based Dispersion Augmented Density Functional Theory: From Molecules to Crystals

(2010) Yi Liu et al.   Journal of Physical Chemistry Letters

Long-range van der Waals attraction and alkali-metal lattice constants

(2010) Jianmin Tao et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride

(2010) Noa Marom et al.   PHYSICAL REVIEW LETTERS

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

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

The Structural Anomaly of Zinc: Evolution of Lattice Constants and Parameters of Thermal Motion in the Temperature Range of 40 to 500 K

(2010) Jürgen Nuss et al.   ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface

(2009) Nicola Gaston et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic structure of two-dimensional crystals fromab initiotheory

(2009) S. Lebègue et al.   PHYSICAL REVIEW B

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Nature and Strength of Interlayer Binding in Graphite

(2009) Leonardo Spanu et al.   PHYSICAL REVIEW LETTERS

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu 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

Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose Iβ

(2008) Yoshiharu Nishiyama et al.   BIOMACROMOLECULES

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B

Multiple Minima on the Energy Landscape of Elemental Zinc: A Wave Function BasedAb InitioStudy

(2008) Nicola Gaston et al.   PHYSICAL REVIEW LETTERS