Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces

The role of van der Waals forces in water adsorption on metals

(2013) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions

(2013) Handan Yildirim et al.   Journal of Physical Chemistry C

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

(2013) Wei Liu et al.   NEW JOURNAL OF PHYSICS

Molecular switches from benzene derivatives adsorbed on metal surfaces

(2013) Wei Liu et al.   Nature Communications

Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study

(2012) Roger Nadler 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

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Bonding Mechanisms of Graphene on Metal Surfaces

(2012) Sergey M. Kozlov et al.   Journal of Physical Chemistry C

Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)

(2012) Wei Liu et al.   Journal of Physical Chemistry Letters

Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2molecules on Cu(111), (100) and (110) surfaces

(2012) Kyuho Lee et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Entropies of Adsorbed Molecules

(2012) Charles T. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

(2012) Pier Luigi Silvestrelli et al.   PHYSICAL REVIEW B

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory

(2012) Xiao 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

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

Water clusters on Cu(110): Chain versus cyclic structures

(2011) T. Kumagai et al.   JOURNAL OF CHEMICAL PHYSICS

C6H6/Au(111): Interface dipoles, band alignment, charging energy, and van der Waals interaction

(2011) E. Abad et al.   JOURNAL OF CHEMICAL PHYSICS

Alkanethiol Adsorption on Platinum: Chain Length Effects on the Quality of Self-Assembled Monolayers

(2011) María Alejandra Floridia Addato et al.   Journal of Physical Chemistry C

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

Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility

(2011) André K. Kelkkanen et al.   PHYSICAL REVIEW B

Noble gases on metal surfaces: Insights on adsorption site preference

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

Evaluation of a density functional with account of van der Waals forces using experimental data of H2physisorption on Cu(111)

(2011) Kyuho Lee et al.   PHYSICAL REVIEW B

Adsorption ofC60on Au(111) revisited: A van der Waals density functional study

(2011) Ikutaro Hamada et al.   PHYSICAL REVIEW B

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

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Graphene on Ir(111): Physisorption with Chemical Modulation

(2011) Carsten Busse et al.   PHYSICAL REVIEW LETTERS

A van der Waals density functional study of ice Ih

(2010) Ikutaro Hamada   JOURNAL OF CHEMICAL PHYSICS

Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures

(2010) Kenji Toyoda 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

The role of hydrogen bonding in water–metal interactions

(2010) Adrien Poissier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Graphene on metals: A van der Waals density functional study

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

Interaction of water with a metal surface: Importance of van der Waals forces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Long range interactions in nanoscale science

(2010) Roger H. French et al.   REVIEWS OF MODERN PHYSICS

RPBE-vdW Description of Benzene Adsorption on Au(111)

(2010) Jess Wellendorff et al.   TOPICS IN CATALYSIS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

Efficient integration for all-electron electronic structure calculation using numeric basis functions

(2009) V. Havu et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Chemical accuracy for the van der Waals density functional

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

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei 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

Aromatic adsorption on metals via first-principles density functional theory

(2009) S. J. Jenkins   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

(2009) Kenji Toyoda et al.   SURFACE SCIENCE

Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces

(2008) E. Abad et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING