Communication: Charge-population based dispersion interactions for molecules and materials

Communication: Charge-population based dispersion interactions for molecules and materials

(2016) Martin Stöhr et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of Spatially Confined Bisphenol A Trimers in a Unimolecular Network on Ag(111)

(2016) Julian A. Lloyd et al.   NANO LETTERS

Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions

(2016) Martin A. Blood-Forsythe et al.   Chemical Science

A fast charge-Dependent atom-pairwise dispersion correction for DFTB3

(2015) Riccardo Petraglia et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces

(2015) Angelos Michaelides et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body dispersion effects in the binding of adsorbates on metal surfaces

(2015) Reinhard J. Maurer et al.   JOURNAL OF CHEMICAL PHYSICS

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Toward transferable interatomic van der Waals interactions without electrons: The role of multipole electrostatics and many-body dispersion

(2014) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

(2014) Alberto Ambrosetti et al.   Journal of Physical Chemistry Letters

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)

(2014) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal

(2014) Anthony M. Reilly et al.   PHYSICAL REVIEW LETTERS

Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals

(2013) Anthony M. Reilly et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Seamless and Accurate Modeling of Organic Molecular Materials

(2013) Anthony M. Reilly et al.   Journal of Physical Chemistry Letters

Quantification of finite-temperature effects on adsorption geometries ofπ-conjugated molecules: Azobenzene/Ag(111)

(2013) G. Mercurio et al.   PHYSICAL REVIEW B

Van der Waals interactions in solids using the exchange-hole dipole moment model

(2012) A. Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

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

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

(2009) Mathias Rapacioli et al.   JOURNAL OF CHEMICAL PHYSICS

Nanoscale van der Waals interactions

(2009) Milton W. Cole et al.   MOLECULAR SIMULATION

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

(2009) Erik R. McNellis 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

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS