Nanoscale π–π stacked molecules are bound by collective charge fluctuations

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics

(2015) Jens Antony et al.   CHEMICAL COMMUNICATIONS

Molecular Plasmonics

(2015) Adam Lauchner et al.   NANO LETTERS

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals

(2015) Wei Liu et al.   PHYSICAL REVIEW LETTERS

van der Waals dispersion interactions in molecular materials: beyond pairwise additivity

(2015) Anthony M. Reilly et al.   Chemical Science

Current Understanding of Van der Waals Effects in Realistic Materials

(2014) Alexandre Tkatchenko   ADVANCED FUNCTIONAL MATERIALS

Beyond pairwise additivity in London dispersion interactions

(2014) John F. Dobson   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Long-range correlation energy calculated from coupled atomic response functions

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

Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

(2014) Anouar Benali et al.   Journal of Chemical Theory and Computation

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

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

Theoretical insights into the host-guest interactions between [6]cycloparaphenyleneacetylene and its anthracene-containing derivative and fullerene C70

(2014) Kun Yuan et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Many-body van der Waals interactions in molecules and condensed matter

(2014) Robert A DiStasio et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires

(2014) Alston J. Misquitta et al.   PHYSICAL REVIEW B

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

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

Size- and Orientation-Selective Encapsulation of C70by Cycloparaphenylenes

(2013) Takahiro Iwamoto et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy

(2013) Matúš Dubecký et al.   Journal of Chemical Theory and Computation

Van der Waals heterostructures

(2013) A. K. Geim et al.   NATURE

How much do van der Waals dispersion forces contribute to molecular recognition in solution?

(2013) Lixu Yang et al.   Nature Chemistry

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

(2012) Stephan Ehrlich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

(2012) Alexandre Tkatchenko et al.   Journal of Chemical Theory and Computation

Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom

(2012) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW LETTERS

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Rethinking the term “pi-stacking”

(2012) Chelsea R. Martinez et al.   Chemical Science

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

Inclusion complexes of buckycatcher with C60 and C70

(2010) Christian Mück-Lichtenfeld et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion interactions between semiconducting wires

(2010) Alston J. Misquitta et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis, Characterization, and Theory of [9]-, [12]-, and [18]Cycloparaphenylene: Carbon Nanohoop Structures

(2008) Ramesh Jasti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Challenges and breakthroughs in recent research on self-assembly

(2008) Katsuhiko Ariga et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS