van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

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

(2014) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals

(2014) Damien J. Carter et al.   Journal of Chemical Theory and Computation

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

Adsorption studies of C6H6 on Cu (111), Ag (111), and Au (111) within dispersion corrected density functional theory

(2012) T. S. Chwee et al.   JOURNAL OF CHEMICAL PHYSICS

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

Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures

(2011) Damien J. Carter et al.   Journal of Chemical Theory and Computation

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

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold 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

Theoretical Investigation of the Binding Process of Corannulene on a Cu(111) Surface†

(2010) Laura Zoppi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Graphene on metals: A van der Waals density functional study

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

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Derivation of the dispersion energy as an explicit density- and exchange-hole functional

(2009) Andreas Heßelmann   JOURNAL OF CHEMICAL PHYSICS

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

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

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

Optimal strictly localized basis sets for noble metal surfaces

(2009) Sandra García-Gil et al.   PHYSICAL REVIEW B

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

(2009) K. Berland et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov 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

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

A Major Advance in Crystal Structure Prediction

(2008) Marcus A. Neumann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110): A computational study

(2008) L. A. Zotti et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

No-Pair Bonding in Coinage Metal Dimers†

(2008) David Danovich et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

(2007) Bartolomeo Civalleri et al.   CRYSTENGCOMM