Dispersion interactions from a local polarizability model

Electric dipole polarizabilities at imaginary frequencies for hydrogen, the alkali–metal, alkaline–earth, and noble gas atoms

(2010) Andrei Derevianko et al.   ATOMIC DATA AND NUCLEAR DATA TABLES

Dipole oscillator strength distributions with improved high-energy behavior: Dipole sum rules and dispersion coefficients for Ne, Ar, Kr, and Xe revisited

(2010) Ashok Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation and assessment of a simple nonlocal van der Waals density functional

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

From Localized Orbitals to Material Properties: Building Classical Force Fields for Nonmetallic Condensed Matter Systems

(2010) Benjamin Rotenberg et al.   PHYSICAL REVIEW LETTERS

Sequence-dependent proton-transfer reaction in stacked GC pair II: The origin of stabilities of proton-transfer products

(2009) Toru Matsui et al.   CHEMICAL PHYSICS LETTERS

Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters

(2009) Pier Luigi Silvestrelli   CHEMICAL PHYSICS LETTERS

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

(2009) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient algorithm for the density-functional theory treatment of dispersion interactions

(2009) Jürgen Gräfenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals interactions at surfaces by density functional theory using Wannier functions

(2009) Pier Luigi Silvestrelli et al.   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

Long-Range-Corrected Hybrids Based on a New Model Exchange Hole

(2009) Elon Weintraub et al.   Journal of Chemical Theory and Computation

van der Waals Interactions in Density Functional Theory Using Wannier Functions

(2009) Pier Luigi Silvestrelli   JOURNAL OF PHYSICAL CHEMISTRY A

Structural Origin of Copper Ion Containing Artificial DNA: A Density Functional Study

(2009) Toru Matsui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Studies on Sulfur and Metal Cation (Cu(II), Ni(II), Pd(II), and Pt(II))-Containing Artificial DNA

(2009) Toru Matsui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

van der Waals Effects in Interfacial Water on the Cl- and H-Terminated Si(111) Surfaces

(2009) Pier Luigi Silvestrelli et al.   Journal of Physical Chemistry C

A novel computational scheme for accurate and efficient evaluation of π–π and π–σ stacking

(2009) Yohsuke Hagiwara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Effects of mercury(ii) on structural properties, electronic structure and UV absorption spectra of a duplex containing thymine–mercury(ii)–thymine nucleobase pairs

(2009) Hideaki Miyachi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Dipole oscillator strength distributions, properties and dispersion energies for the dimethyl, diethyl and methyl-propyl ethers

(2008) Ashok Kumar et al.   MOLECULAR PHYSICS

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

CI calculations of long-range C6 dispersion coefficients for BH–BH

(2007) Gian Luigi Bendazzoli et al.   CHEMICAL PHYSICS LETTERS