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

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

(2014) Wei Liu et al.   ACCOUNTS OF CHEMICAL RESEARCH

van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

(2014) Kristian Berland 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

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

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

Benchmarking van der Waals functionals with noncontact RPA calculations on graphene-Ag(111)

(2014) Ivor Lončarić et al.   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Accurate Ground-State Energies of Solids and Molecules from Time-Dependent Density-Functional Theory

(2014) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

(2013) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

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

Seamless and Accurate Modeling of Organic Molecular Materials

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

Adsorption height determination of nonequivalent C and O species of PTCDA on Ag(110) using x-ray standing waves

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

Quantum Drude oscillator model of atoms and molecules: Many-body polarization and dispersion interactions for atomistic simulation

(2013) Andrew P. Jones et al.   PHYSICAL REVIEW B

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

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

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

(2013) Thomas Olsen et al.   PHYSICAL REVIEW B

Self-consistentGW: All-electron implementation with localized basis functions

(2013) Fabio Caruso et al.   PHYSICAL REVIEW B

Scaling laws for van der Waals interactions in nanostructured materials

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

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

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

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

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

The role of van der Waals interactions in the adsorption of noble gases on metal surfaces

(2012) De-Li Chen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Molecular adsorption on metal surfaces with van der Waals density functionals

(2012) Guo Li et al.   PHYSICAL REVIEW B

Benzene adsorbed on metals: Concerted effect of covalency and van der Waals bonding

(2012) Wei Liu et al.   PHYSICAL REVIEW B

Measurement of the Binding Energies of the Organic-Metal Perylene-Teracarboxylic-Dianhydride/Au(111) Bonds by Molecular Manipulation Using an Atomic Force Microscope

(2012) C. Wagner et al.   PHYSICAL REVIEW LETTERS

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

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

Electronic Properties of Organic-Based Interfaces

(2011) Leeor Kronik et al.   MRS BULLETIN

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Noble gases on metal surfaces: Insights on adsorption site preference

(2011) De-Li Chen et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

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

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

Collective dispersion forces in the fluid state

(2010) H. Berthoumieux et al.   EPL

Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions

(2010) Deyu Lu et al.   JOURNAL OF CHEMICAL PHYSICS

Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions

(2010) Wuming Zhu 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

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

Normal-incidence x-ray standing-wave determination of the adsorption geometry of PTCDA on Ag(111): Comparison of the ordered room-temperature and disordered low-temperature phases

(2010) A. Hauschild et al.   PHYSICAL REVIEW B

Graphene on metals: A van der Waals density functional study

(2010) M. Vanin et al.   PHYSICAL REVIEW B

Comparative van der Waals density-functional study of graphene on metal surfaces

(2010) Ikutaro Hamada 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

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

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

Nanoscale van der Waals interactions

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

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

(2009) L Romaner et al.   NEW JOURNAL OF PHYSICS

Calculation of properties of crystalline lithium hydride using correlated wave function theory

(2009) S. J. Nolan 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

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

(2009) Michael Rohlfing et al.   PHYSICAL REVIEW LETTERS

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

(2009) Guillermo Román-Pérez 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

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Adsorption energy and geometry of physisorbed organic molecules on Au(111) probed by surface-state photoemission

(2008) J. Ziroff et al.   SURFACE SCIENCE